20 Research Workshop Nucleation Theory and Applications

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20th Research Workshop Nucleation Theory and Applications Dubna, Russia, April 2016

Program Abstracts 20 Years of Research Workshops

Nucleation Theory and Applications Brief Retrospection and Outlook

Jürn W. P. Schmelzer

Program of the workshop part Saturday, April 16: Arrival of the participants 19. 00: Get together at the Bogoliubov Laboratory of Theoretical Physics We meet at the lobby of the hotel Dubna at 18. 30. Sunday, April 17: 9.30 1. Jürn W. P. Schmelzer (Rostock, Germany & Dubna, Russia), A. S. Abyzov (Kharkov, Ukraine): Crystallization of Glass-forming Liquids: Thermodynamic Driving Force, Specific Surface Energy, and Work of Critical Cluster Formation 2. Vladimir Ya. Shur (Yekaterinburg, Russia): Ferroelectric Patterning: Fight of Order with Disorder 3. Vladimir Ya. Shur (Yekaterinburg, Russia): Experimental Facilities of the Ural Center of Shared Use “Modern Nanotechnology” at the Ural Federal University Yekaterinburg 4. Rainer Feistel (Rostock, Germany): Metrological Challenges for Measurements of Key Climatological Observables: Oceanic Salinity and pH, and Atmospheric Humidity 5. Dmitry Yu. Ivanov (St. Petersburg, Russia): The Fifth Key Problem of V. L. Ginzburg 6. Eduardo Bellini Ferreira, Roger Gomes Fernandes (São Carlos, Brazil): The Effect of Particle Morphology on the Sintering of a Diopside Glass 7. Alexander L. Tseskis (Leverkusen, Germany): On Superfluid Rotation

Monday, April 18: 9.00 1. Vladimir G. Baidakov (Yekaterinburg, Russia): Stability and Limiting Stretching Strength of Solids 2. Alexander R. Umantsev (Fayettevill, USA): Field Theory of Homogeneous Nucleation at Large Driving Forces 3. Olaf Hellmuth (Leipzig, Germany), R. Feistel (Rostock, Germany), J. W. LovellSmith (Lower Hutt, New Zealand) et al.: Effects of Non-ideality of Water Vapor in Humid Air: Relative Humidity Metrics, Model-experiment Comparison, and Open Questions with respect to Metastable Forms of Condensed Water 4. Alexander G. Simakin, V. N. Devyatova (Chernogolovka, Russia): Estimates of Crystallization and Nucleation Rates of Pyroxene from Measurements of Crystal Size Distributions in the System Ab-Di 5. Oksana A. Korolyuk, A. I. Kryvchikov, G. A. Vdovichenko, O. O. Romantsova, Yu.V. Horbatenko (Kharkov, Ukraine): Thermal Conductivity of Solid Thiophene in Different Polymorphic Phases 6. Alexander I. Kryvchikov (Kharkov, Ukraine), O. Andersson (Umea, Sweden): Thermal Conductivity of Triphenyl Phosphite’s Liquid, Glassy, and Glacial States 7. Valery I. Leiman, A. Ashkalunin, V. Maksimov (St. Petersburg, Russia): The Impact of Heating Rate to the Isothermal Annealing on the Formation of the Particle Size Distribution in a Solid Solution

Evening Talks: 18.30 1. Naoum M. Kortsenshteyn & Faina Rozenbaum (Moscow, Russia): Kazan – Baku Gelendshik 2. Jürn W. P. Schmelzer (Dubna, Russia & Rostock, Germany): Hunting for the Polar Light (A Travel Along the Coast of Norway)

Tuesday, April 19: 9.00 1. Dmitry I. Zhukhovitskii (Moscow, Russia): Molecular Dynamics Study of Steadystate Nucleation in a Dense Vapor (Cloud Chamber Simulation) 2. Genri E. Norman, I. M. Saitov (Moscow, Russia): Fluid-Fluid-Solid Triple Point on Melting Lines at High Temperatures 3. Grigory S. Smirnov, V. V. Stegailov (Moscow, Russia): Anomalous Diffusion of Gas Molecules in Hydrogen Hydrates 4. Nikita D. Orekhov, V. V. Stegailov (Moscow, Russia): Theory of Graphite Superheating and New Experimental Data 5. N. D. Orekhov, Vladimir V. Stegailov (Moscow, Russia): Explosion of Metal Nanoclusters under Ultrafast Laser Irradiation 6. Karen S. Fidanyan, V. V. Stegailov (Moscow, Russia): Migration of Vacancies in Metals at High Temperatures 7. Gulnaz M. Galiullina,V. V. Stegailov (Moscow, Russia): Molecular Dynamics of Carbon Nanostructures Nucleation 8. Vasily V. Pisarev, G. E. Norman, V. V. Stegailov (Moscow, Russia): Atomistic Modeling and Simulation at Solving Gas-Extraction Problems. I. Gas condensates. 9. Maxim A. Orekhov, A. V. Lankin, G. E. Norman (Moscow, Russia): Space and Temporal Characteristics of Ion Solvation at Diffusion in Simple Liquids 10. Dmitry Yu. Lenev, G. E. Norman (Moscow, Russia): Attachment and Accommodation at Cluster Growth in Metal Vapor

Wednesday, April 20: 9.00 1. Elena M. Kirova, G. E. Norman, V. V. Pisarev (Moscow, Russia): Two Glass Transitions in Liquid Metals 2. Nikolay D. Kondratyuk, G. E. Norman, V. V. Stegailov (Moscow, Russia): Molecular Dynamics Study of Diffusion Processes in Higher Alkanes 3. Boris M. Smirnov (Moscow, Russia): Atmospheric Processes Initiated by Cosmic Rays 4. Anatoli V. Mokhov (Groningen, The Netherlands): Experimental Study of Silica Particle Formation in Flames 5. Alexander P. Chetverikov (Saratov, Russia), W. Ebeling (Berlin, Germany), V. Lakhno (Pushchino, Russia), M.Velarde (Madrid, Spain): Charge Transport in DNA Mediated and Controlled by Anharmonic Mechanical Forcing 6. Nikolay P. Mikhin (Kharkov, Ukraine): NMR Properties of 3He Adsorbed by Nanoscopic Tube System MCM-41 7. Grygori A. Sheshyn (Kharkov, Ukraine): Features of Quasi-Stable Laminar Flow of Superfluid Helium and the Mutual Friction 8. Ivan A. Grytsenko (Kharkov, Ukraine): The Dissipation of the Kinetic Energy of a Tuning Fork Immersed in Superfluid Helium at Different Frequencies

Evening Talks: 18.30 1. Olaf Hellmuth (Leipzig, Germany): En Route in Germany's Countryside 2. Naoum M. Kortsenshteyn & Faina Rozenbaum (Moscow, Russia): Valencia-Alicante

Thursday, April 21: 9.00 1. Alexander S. Abyzov (Kharkov, Ukraine), Vladimir M. Fokin (St. Petersburg, Russia & São Carlos, Brazil), E. D. Zanotto, D. R. Cassar, A. M. Rodrigues (São Carlos, Brazil), J. W. P. Schmelzer (Rostock, Germany & Dubna, Russia): Crystal Nucleation in Glass-forming Liquids: Elastic Stresses, the Size of the “Structural Units”, and Homogeneous versus Heterogeneous Dynamics 2. Alexander K. Shchekin, T. S. Podguzova, D. V. Tatyanenko (St. Petersburg, Russia): Application of the Density Functional Approach in the Theory of Heterogeneous Nucleation 3. Anatoly E. Kuchma, A. K. Shchekin (St. Petersburg, Russia): Evolution of a Gas Bubble in Liquid Solution: New Analytical Results 4. Alexander R. Gokhman (Odessa, Ukraine), F. Bergner (Dresden, Germany), V. Slugen (Bratislava, Slovakia): Cluster Dynamics Study of Point Defect Evolution in Ion and Neutron Irradiated Iron-based Alloys 5. Naoum M. Kortsensteyn, A. K. Yastrebov (Moscow, Russia): Bulk Condensation in Dust-Loaden Flows with Allowance of a Non-Monodisperse Size Distribution of Dust Particles 6. Naoum M. Kortsensteyn, L. V. Petrov, A. A. Sidorov, A. K. Yastrebov (Moscow, Russia): Bulk Condensation in the Vapor-Gas Supersonic Flow 7. Mikhail V. Sorokin (Moscow, Russia), V. I. Dubinko, V. A. Borodin (Kharkov, Ukraine): Diffusion Effects on Nucleation 19. 00: Farewell party at the Bogoliubov Laboratory of Theoretical Physics Introductory Special Talk: Jürn W. P. Schmelzer (Rostock, Germany & Dubna, Russia): 20 Years of NTA: Retrospection and Tentative Outlook. Any contributions to the discussion of this and related topics are highly welcome!!

Friday, April 22: Excursion (Uglich) Saturday, April 23: Departure of the participants

Reserve lectures 1. Alexander S. Grashchenko, S. A. Kukushkin, A. V. Osipov (St. Petersburg, Russia): Two-layered Model for Describing the Deformation Characteristics of SiC Nanostructures Grown on Si 2. Alexey V. Redkov, S. A. Kukushkin, A. V. Osipov (St. Petersburg, Russia): Spatial Instability During Nucleation of Nanoparticles in Dielectric Media 3. K. E. Zlobina and Georgi Th. Guria (Moscow, Russia): Nucleation Theory of Platelet Activation

4. M. A. Khusenov (Dushanbe, Tajikistan), E. B. Dushanov (Dubna, Russia), Kh. T. Kholmurodov (Dubna, Russia), N. M. Zaki (Cairo, Egypt), N. H. Sweilam (Cairo, Egypt): Molecular-Dynamics Studies of Nucleotide Chain and Gold Nanoparticles Binding Inside of a Carbon Nanotube Matrix 5. Jürn W. P. Schmelzer (Rostock, Germany & Dubna, Russia), Alexander S. Abyzov (Kharkov, Ukraine), Vladimir G. Baidakov (Yekaterinburg, Russia): Time of Formation of the First Supercritical Nucleus, Time-lag, and the Steady-state Nucleation Rate (30 min) 6. Jürn W. P. Schmelzer (Rostock, Germany & Dubna, Russia), Vladimir G. Baidakov (Yekaterinburg, Russia): Comment on ”Simple Improvements to Classical Nucleation Models” and Related Papers (30 min) 7. Jürn W. P. Schmelzer (Dubna, Russia & Rostock, Germany): Reflections on Some Comments of Albert Einstein

Jürn W. P. Schmelzer

G. Röpke

V. B. Priezzhev

Kh. T. Kholmurodov

The workshop will take place in the lecture hall at the 2nd floor of the Bogoliubov Laboratory of Theoretical Physics of the Joint Institute for Nuclear Research.

The impact of heating rate to the isothermal annealing on the formation of the particle size distribution in the solid solution V. I. Leiman, A. Ashkalunin, and V. Maksimov Санкт-Петербургский государственный технологический университет растительных полимеров. Ул. Ивана Черных 4, 198095 Санкт-Петербург, Россия Email: [email protected] The influence of heating rate to the temperature of isothermal annealing on the formation of the particle size distribution of the new phase in the solid solution CuCl in glass was studied. Size distribution curve of CuCl nanocrystals was determined by exciton-thermal analysis. It was found that the average radius of the CuCl particles after the isothermal annealing at 650 oC (30 min.) is approximately twice more after rapid heating (2 min) to 650 °C in comparing with slow heating (60 min). The same influence of heating rate on the distribution of CuCl particles observed after annealing at 600 ° C (30 min). The changes in the distribution curves of CuCl nanoparticles during slow and fast heating up to the annealing temperature were studied. Variations of the main parameters of the new phase nucleation of particles during the slow and rapid heating of the solid solution were determined by numerical simulation.

Molecular Dynamics Study of Steady-State Nucleation in a Dense Vapor (Cloud Chamber Simulation) D. I. Zhukhovitskii Joint Institute of High Temperatures, Russian Academy of Sciences, Izhorskaya 13, Bd. 2, 125412 Moscow, Russia Email: [email protected]; WWW: http://oivtran.ru/dmr/ A molecular dynamics simulation of the steady-state nucleation in a dense Lennard-Jones system is performed. To this end, a novel simulation method is developed, in which the growing clusters that exceed some maximum size are removed from the system. At the same time, randomly generated monomer particles are steadily inserted into the system so that the number of monomers remains almost constant. Constancy of the state parameters allows one to simulate a set of joint smaller boxes rather than a single larger box. This ensures a high efficiency of the proposed method as compared to a conventional simulation of the dynamics of a quenched system. Special care is taken of a good system thermalization that can dissipate the evaporation heat releasing on the growing clusters. We use the modified Berendsen thermostat for monomers and the Langevin thermostat, for clusters. Our simulation mimics the conditions of a real experiment with the cloud chamber, in which a stationary production of droplets in the active zone of the chamber (in the cloud) is maintained. For comparison, we simulate the nucleation without the Langevin thermostat, which corresponds to the absence of a carrier gas. The rates of vapor–liquid nucleation determined from our simulation are in a reasonable agreement with the results of a nucleation theory, in which a size correction for the work of cluster formation is a function of the Tolman length and the thickness of the cluster surface layer. These rates are by an order of magnitude higher than those obtained by other authors under the same conditions. We attribute this to an improper cluster thermalization in their work.

Cluster Dynamics Study of Point Defect Evolution in Ion and Neutron Irradiated Iron-based Alloys A. R. Gokhman (Odessa, Ukraine), F. Bergner (Dresden, Germany), and V. Slugen (Bratislava, Slovakia) Cluster dynamics (CD) is used to study the size distribution evolution of vacancy clusters (VC), self-interstitial atom (SIA) clusters (SIAC) in ion and neutron irradiated iron-based alloys. The irradiation time is not sufficient for the loss of dynamics memory (achieving of Ostwald’ stage) of the point defect system in these materials. The size dependence effect of production rate of point defect clusters at the cascade stage has been taken into account in the simultaneous formation of VC and SIAC. The presence of peaks in the size dependence of the production rate of VCs at a size of n = 6 and of the production rate of SIACs at a size of n = 4 is required to describe the long-term behavior of point defect clusters in iron-based alloys under ion and neutron irradiation. The calibration of material parameters has been carried out. The correspondence between small angle neutron scattering, transmission electron microscopy and positron annihilation spectroscopy data and CD simulations has been provided. It is found that ion and neutron irradiation results in formation of a number of three vacancy-type defects with a complex substructure and two-dimensional dislocation loops in iron-based alloys. The formation of copper-vacancy clusters has been taken into account to simulate the neutron irradiation effect on the microstructure of Fe-Cu alloys. The effect of chromium on the kinetics of the matrix point defects in Fe-Cr alloys has been taken into account by variation of SIA diffusivity depends of Cr content according to density functional theory (DFT). Characterization of helium-implanted Fe-Cr alloys with the flux of 7×10–6 dpa/s at a temperature of 343 K has been performed. Kinetics of carbon-vacancy and helium-vacancy complexes has been studied. The experimental data of dose and chromium dependences of positron lifetime in a range from 0.15 to 0.74 dpa have been reproduced based on a selection of the latest data from atomistic studies and available experiments. Only one fitting parameter is used. This is an effective binding energy of self-interstitial atoms to dislocation loops decorated by chromium atoms. The effective binding energy has “snaky” dependence on the chromium content with a minimum of about 9%Cr and increases with increase of the helium implantation rate. CD simulations show that the sizes of VC in helium-implanted Fe–Cr alloys observed in experiment can decrease to one vacancy because of increase of irradiation temperature to 400 K. This corresponds to positron lifetime data for the same Fe–Cr alloys but after neutron irradiation at a temperature of 573 K. As an outlook, we would like to name the following items to be addressed: 1. CD simulations of spatial inhomogeneity of VC, dislocation loops and mixed clusters in ion and neutron iron-based alloys. 2. CD and DFT study of dose dependence of effective binding energy of SIAs to dislocation loops decorated by chromium in ion and neutron irradiated Fe-Cr alloys. 3. CD simulations with strict accounting on the emission of helium from implanted Fe– Cr alloys.

JCP, submitted

Features of Quasi-Stabile Laminar Flow of Superfluid Helium and the Mutual Friction G. Sheshin, I. Gritsenko, К. Klоkоl, and S. Sokolov ILTPE - B.Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine E-Mail: [email protected] Experimental study is carried out of quasi-laminar flow in He II at 140 mK. Fluid flow was excited by a vibrating quartz tuning fork with a resonance frequency of about 24 kHz. It was found that at velocities of the tuning fork oscillations from 0.046 m/s till 0.18 m/s, as shown in Fig. 1, the flow of He II can be both quasi-stable laminar and turbulent. Transitions between the flow regimes were observed. 0

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Fig.1. The dependence of the oscillation velocity of the fork prongs on the exciting force. , - laminar and quasi-stable flow regimes, , - turbulent flow He II at T = 140 and 150 mK. The position of solid line is determined due to the own drag dependence a quartz tuning fork. The dashed and dotted - and dashed lines correspond to a F ~  3 dependence for quasi-stabile laminar and turbulent flow, respectively.

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The faster is the increase of the velocity of vibrations of a tuning fork, the higher is the velocity at which the instability of quasi-stable flow appears and the flow instability occurs resulting into the transition to turbulent flow. The mechanisms are analyzed of energy dissipation of vibrating fork tines in the quasi-stable laminar flow. It is established that there is an additional, compared with that caused by internal friction in the quartz, mechanism of energy dissipation of the oscillating fork. This mechanism is associated with the mutual friction caused by the scattering of thermal excitations of He II on the quantized vortices leading to a cubic dependence [1] of the exciting force of the fluid velocity. References 1. N. B. Kopnin, Rep. Prog. Phys. 65, 1633 (2002).

The Dissipation of the Kinetic Energy of a Tuning Fork Immersed in Superfluid Helium at Different Frequencies I. Gritsenko, K. Klokol, S. Sokolov, and G. Sheshin B.Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, Prospekt Nauky 47, 61103 Kharkiv, Ukraine E-Mail [email protected] The temperature dependences of the drag coefficient are measured at temperatures ranged from 3.0 K to 0.1 K for quartz tuning forks size (from 0.3 mm to 0.075 mm) and frequency (32 – 6 kHz) immersed in superfluid helium [1,2]. It is found that these dependences are similar but the drag coefficients varying value for quartz tuning forks with different geometrical size. It is shown that, if the value of drag coefficient is normalized to the surface area of the moving prong, the specific drag coefficient depends on temperature and oscillation frequency only (Fig. 1). The temperature dependences of normalized drag coefficients for tuning quartz forks of different size, wire and sphere are compared. It is shown that in the ballistic regime of quasiparticle scattering these plots are identical and have a ~ T4, which is determined by the density of thermal excitations. In the hydrodynamic regime at T above 0.5 K the temperature behaviour of the drag coefficient is affected by vibrating body size and oscillation frequency. An empirical relation is proposed to describe the behaviour of specific drag coefficient in the whole temperature range at different frequencies for vibrating quartz forks, sphere, and wire.

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Fig. 1 Temperature dependences of normalized drag coefficients for tuning quartz forks of different oscillating frequencies: – 32,7 kHz and – 6,4 kHz. Solid line – calculation

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Ò, Ê References 1. I. A. Gritsenko, A. A. Zadorozhko, A. S. Neoneta, V. K. Chagovets and G. A. Sheshin Low Temp. Phys. 37, 551 (2011). 2. I. A. Gritsenko, A. A. Zadorozhko and G. A. Sheshin Low Temp. Phys. 38, 1100 (2012).

NMR Properties of 3He Adsorbed by Nanoscopic Tube System MCM-41 N. P. Mikhin, A. P. Birchenko, Y. Yu. Fysun, and E. Ya. Rudavskii B.Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, Prospekt Nauky 47, Kharkiv 61103, Ukraine. E-Mail [email protected] The new nanostructure MCM-41 is a bundle of parallel atomically smooth sintered tubes of SiO2. The inner diameter of each tube is of the order of 2.5 nm, and the length is about 0.3 - 0.5 micrometers. The outer surface of the nanotubes is hexagonal shank with the characteristic size of 4.5 nm. The transverse dimension of the nanotubes bundle is about 0.3 micrometers. The powder MCM-41 is an effective adsorbent of noble gases (in our case – helium-3) with good absorbency (specific surface area ~ 300 m2/cm3). The inner cylindrical surface of the tubes makes up 99% of the adsorbing surface [1]. It is known that approximately the first 1.7 mono-layers of adsorbed helium have disordered solid structure [2, 3] because the attraction of 3He atoms by van der Waals’ force is equivalent to an excess pressure of ~40 bar. The further additional 3He has the properties of a “rarefied" liquid [3,4]. This quasi-onedimensional object is supposed to have properties of a Tomonaga-Luttinger liquid, lowdimensional structure of the 3He fermions [5]. The goal of the present work is to analyze mentioned 3He system by pulse NMR. 3 He adsorbed in 0.4 cm3 of MCM-41 powder was investigated by pulse NMR method (the resonance frequency ω0/2π=9.15 MHz). Spin-lattice T1 and spin-spin T2 relaxation times, as well as the spin-diffusion coefficient D were measured in the temperature range 1.3 - 2 K. It was found that at least two different contributions to the NMR echo-signal exist. They differ in the values of T1, T2 and D and can be associated with “disordered solid” and “rarefied liquid” phases of 3He mentioned above. The results obtained in the experiments are discussed. References 1. W. C. Kresge, M.E. Leonowicz, W.J. Roth, J.C. Vartuli, J.S. Beck, Nature 359, 710 (1992) 2. N. Wada, T. Matsushita, M. Hieda, R. Toda, J. Low Temp. Phys. 157, 324 (2009) 3. D.J. Bishop, J.D. Reppy, Phys. Rev. Lett. 40, 1727 (1978).). 4. B. Yager, J. Nye´ki, A. Casey, B. P. Cowan, C. P. Lusher, J. Saunders, D. Drung, T. Schurig, J. Low Temp. Phys. 158, 213 (2010). 5. B. Yager, J. Nye´ki, A. Casey, B. P. Cowan, C. P. Lusher, J. Saunders, Phys. Rev. Letters 111, 215303 (2013)

Fluid-fluid-solid triple point on melting curves at high temperatures G. E. Norman and I. M. Saitov Joint Institute for High Temperatures RAS. Izhorskaya 13, Bldg 2, Moscow 125412, Russia Email: [email protected] Two predictions are formulated by Norman and Starostin in1968. The first one is a "plasma phase transition" of the first order. The second prediction is a fluid-fluid-solid triple point on the melting curve at high temperatures. However, they do not discuss the nature of the fluid-fluid transition. Such a triple point is observed experimentally first by Brazhkin et al for liquid selenium in 1989. They point to the semiconductor-metal nature of the transition. A review is presented of the subsequent experimental works where liquid-liquid phase transitions are observed at high temperatures with triple points at the melting curve. Data are given for different substances as Se, P, Sn, Bi, Te, S, Ce and some others. Viscosity drops point to the structural character of the transition, whereas conductivity jumps remind of both semiconductor-metal and plasma nature. The slope of the phase equilibrium dependencies of pressure on temperature, the consequent change of the specific volume, which follows from the Clapeyron-Clausius equation, and possible shapes of the P (V, T) surfaces are discussed. Particular attention is paid to the fluid-fluid phase transition in warm dense hydrogen and deuterium [1-6], where both fluid-fluid and adjacent melting P (T) curves are abnormal, the triple point is not yet observed and dramatic contradictions exist between results of dynamic compression experiments performed at the Sandia Z machine [5] and those obtained with a laser-driven shock wave in a sample, pre-compressed in a diamond anvil cell [1-4]. Shock compression data [6] contribute additional uncertainty. We introduce an idea that whereas the results [1-4] are related to the local equilibrium state, ultrafast process at the Z machine [5] achieves metastable states. If the idea was valid the results [5] would be a crucial proof that the phase transition observed was of the first order. The work is supported by the Russian Science Foundation (Grant No. 14-50-00124). References 1. P. Loubeyre et al. High Pres. Res. 24, 25 (2004). 2. V. Dzyabura, M. Zaghoo, and I.F. Silvera. PNAS. 110, 8040 (2013). 3. M. Zaghoo, A. Salamat, and I.F. Silvera. arXiv:1504.00259 (2015). 4. K. Ohta et al. Scientific Reports 5, 16560 November 2015. 5. M. D. Knudson et al. Science 348, 1455 (2015) 6. V.E. Fortov et al. Phys. Rev. Lett. 99, 185001 (2007).

Molecular Dynamics Study of Diffusion Processes in Higher Alkanes N. D. Kondratyuk, G. E. Norman, and V. V. Stegailov Joint Institute for High Temperatures of the Russian Academy of Sciences Izhorskaya 13 Bldg 2, Moscow 125412, Russia Email: [email protected] Modern industry is strongly interested in rheological properties of hydrocarbon liquids as main constituents of oils and fuels. The calculation of the transport coefficients for monoatomic systems has become a routine process [1], but in the case of complex liquids the application of classical methods faces difficulties [2, 3]. The self-diffusion coefficient of n-triacontane (C30H62) is calculated using EinsteinSmoluchowski and Green-Kubo relations. We use three different force fields: TraPPE-UA (united-atom) [4], DREIDING (all-atom) [5] and OPLS-AA (all-atom, includes the Coulomb interaction) [6], for making sure that the obtained results are not artifacts of a particular model. The molecule center of mass r 2 has a subdiffusive part ( r 2 ~ t  ,   1 ), caused by molecular crowding at low temperatures. Long-time asymptotes of molecule v(0)v(t) are collated with the hydrodynamic tail t 3/2 demonstrated for atomic liquids [7]. The importance of these asymptotes is discussed. Parameters that provide the compliance of EinsteinSmoluchowski and Green-Kubo methods are analyzed. Temperature effects on the diffusion process are also treated. We compare results obtained using both equations with experimental data. The application of modified Stokes-Einstein equation for shear viscosity of polymers is presented. The molecular dynamics simulations are carried out in the LAMMPS package [8]. The work is supported by the RSF grant 14-50-00124. References [1] Viscardy S, Servantie J. and Gaspard P. 2007 J. Chem. Phys. 126 1 [2] Kowsari M H et al. 2008 J. Chem. Phys. 129 224508 [3] Zhang Y et al. 2015 J. Chem. Theory Comput. 11 3537 [4] Mayo S L, Olafson B D and Goddard III W A 1990 J. Phys. Chem. 94 8897 [5] Martin M G and Siepmann J I 1998 J. Phys. Chem. B 102 2569 [6] Jorgensen W L et al. 1996 J. Am. Chem. Soc. 118 11225 [7] Alder B J and Wainwright T E 1970 Phys. Rev. A 1(1) 18 [8] Plimpton S 1995 J. Comput. Phys. 117 1

Two Glass Transitions in Liquid Metals E. M. Kirova, G. E. Norman, and V. V. Pisarev Joint Institute for High Temperatures of the Russian Academy of Sciences Izhorskaya 13 Bldg 2, Moscow 125412, Russia Email: [email protected] Molecular dynamics study of shear viscosity behavior of liquid aluminium is performed. The embedded atom method potential is used at the simulation of isobaric cooling. The viscosity is calculated using the Green-Kubo formula [1, 2]. The stress autocorrelation functions (SACF) for different temperatures are compared. The temperature is found when the ergodicity of the system is broken. The glass transition temperature is found from the asymptotic behavior of the SACFs. The results were compared with the other criteria for the glass transition. The information about the other criteria and their comparison can be found in the article [3]. The dependence of the glass transition temperature on the cooling rate is considered, and is in agreement with the results that were obtained using the Vogel–Fulcher– Tammann relaxation model [4]. Also the dependence of the shear viscosity coefficient on temperature was obtained in the range 300-1200 K. The steep change of the shear viscosity coefficient is found and is in a good agreement with the glass transition temperature obtained from the calorimetric criteria. The kinematic viscosity is compared with the experimental data, for the temperature that is above the glass transition temperature [5]. Simulations are performed using the LAMMPS MD software [6]. The work is supported by the grant No. 14-50-00124 of the Russian Science Foundation. References 1. Rapaport D C 2005 The Art of Molecular Dynamics Simulations (Cambridge: Cambridge University Press) 2. Norman G E and Stegailov V V 2013 Mathematical Models and Computer Simulations 5 305 3. Kolotova L N, Norman G E and Pisarev V V 2015 J. Non-Crystalline Solids 429 98–103 4. Schmelzer J W P and Tropin T V 2013 J. Chem. Phys. 138 034507 5. Ladyanov V I, Beltyukov A L, Menshikova S G, and Korepanov A U 2014 Phys. and Chem. of Liquids 52 46 6. Plimpton S 1995 J. Comp. Phys. 117 1

Atomistic modeling and simulation in solving gas-extraction problems: Gas condensates V. V. Pisarev, G. E. Norman, and V. V. Stegailov Joint Institute for High Temperatures of Russian Academy of Sciences, 13/2 Izhorskaya str., 125412 Moscow, Russia Email: [email protected] A phase diagram of methane+n-butane mixture is investigated by the means of molecular dynamics (MD) simulations. The system exhibits retrograde condensation behavior above 191 K in some range of methane molar fractions. A vapor-liquid equilibrium curve at 330 K is calculated with TraPPE-UA [1] and OPLS-AA [2, 3] force-field models. These models reproduce well the solubility of methane in butane, while some discrepancies with experimental data are observed in the saturated vapor compositions. The effects of porosity on mixture phase diagram are qualitatively studied. The saturation curves in slit pores with Lennard-Jones walls are calculated. We considered two sets of wall-molecule interaction parameters and two pore widths. It is shown that nanopores may shift the coexistence curve. At certain wall-molecule interaction parameters, a significant widening of the pressure range of the retrograde condensation. This effect may hinder gas extraction from the rocks with a large fraction of nanopores. The work is supported by the Russian Science Foundation (grant no. 14-50-00124). References

1. M.G. Martin and J.I. Siepmann, J. Phys. Chem. B 102, 2569-2577(1998) 2. W.L. Jorgensen, D.S. Maxwell and J. Tirado-Rives, J. Amer. Chem. Soc. 118, 1122511236 (1996)

3. S.W.I. Siu, K. Pluhackova and R.A. Böckmann, J. Chem. Theory Comput. 8, 14591470 (2012)

Application of atomistic simulation for modeling of gas hydrates G. S. Smirnov1,2 and V. V. Stegailov1,2 1

Joint Institute for High Temperatures RAS, Izhorskaya street 13, building 2, Moscow, 125412, Russia 2 Moscow Institute of Physics and Technology (State University), Institutskii per. 9, Dolgoprudny, Moscow region, 141700, Russia Email: [email protected]

Clathrate gas hydrates are crystalline water-based inclusion compounds physically resembling ice. They require elevated pressures and low temperatures to form and are found in gas pipelines, permafrost regions, ocean sediments, comets and certain outer planets. Guest molecules are trapped inside cavities, or cages, of the hydrogen-bonded water framework. The clathrate structure type is mainly determined by the size of guest molecules. Gas hydrates allow compact storage of hydrocarbons since one volume of hydrate may contain 180 volumes of gas (STP). The discovery of hydrogen hydrates (HH) attracted significant attention to the H2+H2O phase diagram and clathrate structures. Along with the fundamental interest and significance for geophysics of icy moons and outer planets, HH provide a way to prospective hydrogen storage technologies. Diffusion of guest molecules plays a key role at hydrates storage and transportation. It affects the saturation of crystals with surrounding gases as well as the kinetics of clathrates decay and formation. We have studied in our previous work [1] the stability areas of the possible structures of the new phase at ~0.5 GPa suggested by experimenters. It turns out that C0 and sT′ structures remain stable in the MD simulations. We distinguish two characteristic time and length scales of diffusion in both C0 and sT′ structures. On the short time scale, hydrogen molecules move within a single cage (in sT′ structure) or channel (in C0 structure). On longer time scales, molecules jump between cages or channels. The jumps are rather rare events because molecules have to overcome high energy barriers. Diffusion of guest molecules in C0 and sT′ structures shows prominent anisotropic and anomalous character, i.e. diffusion along different axes occurs at highly different rates and the mean-square displacement (MSD) does not grow linearly on time. Such behavior is probably due to the strong interaction between the framework and guest molecules. The work was financially supported by the grant No. 14-50-00124 of the Russian Science Foundation References [1] Smirnov G.S., Stegailov V.V. J. Phys. Chem. Lett. 4, 3560 (2013). [2] Smirnov G.S., Stegailov V.V. High.Temp. 53, 829-836 (2015).

Diffusion of vacancies in γ-uranium and its dependence on temperature K. S. Fidanyan1,2 and V. V. Stegailov1,2 1

Joint Institute for High Temperatures RAS, Izhorskaya street 13, building 2, Moscow, 125412, Russia 2 Moscow Institute of Physics and Technology (State University), Institutskii per. 9, Dolgoprudny, Moscow region, 141700, Russia Email: [email protected]

Uranium-based alloys with bcc lattice are perspective fuels for fast neutron reactors. The motion of defects in the γ-U lattice is important for the study of radiation damage, because the mechanical and conductive properties of the material are changed with the accumulation of such defects. The generally accepted model for temperature dependence of diffusion of defects is the Arrhenius equation [1]. However, there is some evidence that the Arrhenius law is not accurate at high temperatures, when anharmonicity of atomic interactions cannot be neglected and makes a significant contribution to the formation and migration energy of defects [2]. There are recent discussions of temperature effects on the vacancy formation volume and consecutive effects on the mobility of vacancies [3]. This work presents accurate description of the vibrational density of states required for calculation of defect migration rates in the Vineyard theory framework. We use EAM and MEAM interatomic potentials and apply the zero temperature lattice dynamics calculations and the velocity autocorrelation function calculations [4] at finite temperatures to study vibrational density of states in bcc Mo and U lattices. The latter case is especially interesting since bcc U is unstable at low temperatures. Direct molecular dynamics simulations of the motion of defects in bcc metals considered, reveal the deviation from the Arrhenius law. Temperature dependence of the migration energy is discussed, and the new techniques for evaluation of the pre-exponential factor are considered. References 1. Vineyard G.H., J. Ph. Chem. Solid, Vol.3, 1957. pp.121-127. 2. Glensk A. et al., Phys. Rev. X 4, 011018, 2014. 3. Valikova I.V., Nazarov A., In proc. conference “Thermodynamics and Transport Kinetics of Nanostructured Materials”, 2009, pp. 128-129. 4. Rahman A 1964 Phys. Rev. 136(2A) A405–A411

Space and Temporal Characteristics of Ion Solvation at Diffusion in Simple Liquids M. A. Orekhov2,1, A. V. Lankin1, and G. E. Norman1 1

Joint Institute for High Temperatures RAS, Izhorskaya street 13, building 2, Moscow, 125412, Russia 2 Moscow Institute of Physics and Technology (State University), Institutskii per. 9, Dolgoprudny, Moscow region, 141700, Russia Email: [email protected]

Dependences of ion diffusivity in liquid argon and xenon on the ion radius are calculated. Classical molecular dynamics method is applied. Two regimes of the ion diffusivity are found. Results are described in terms of ion cluster properties. In the first regime ion diffusivity is independent of the ion radius. Comparison with HSK model [1] is made for this regime. In this model it is stated that ion liquid molecules interaction causes additional pressure in the local vicinity of the ion. As a consequence liquid crystallizes near the ion. Ion cluster is defined as a crystal shell of the ion. Cluster radius is determined by the free energy minimization 2   Wvolume  4Rcluster    ,

where Wvolume is a volume work of the cluster formation. In the original work  is determined from the change of the liquid permittivity after the crystalization. In our work this energy is taken from the change of the potential energy of the ion-liquid molecules interaction. Resulting radiuses are related as Rnew  Roriginal 4  l  s  [for liquid argon ]  1.25 Roriginal

where εl is permittivity of the liquid and εs is permittivity of the solid. Ion diffusivity is calculated using Stokes-Einstein relation. A good agreement between molecular dynamics calculations and this model is found. This estimation of radius is supported by the analysis of lifetimes of atoms on the cluster layers. In the second regime there is a sharp maximum in ion diffusivity. It is caused by the instability of the ion cluster. It leads to jumps of the ion inside the cluster. As a consequence ion movement is a mixture of the continuous ion cluster movement and ion jumps inside it. Result of the calculation for the first regime is in a good agreement with the experimental data of O2– diffusion in liquid argon [2]. High experimental value of O2– ion diffusivity [1] could be explained by the sharp maximum found in diffusivity of ions in liquid xenon. The work is supported by the grant No.14-50-00124 of the Russian Science Foundation. References 1. O. Hilt, F. Schmidt, and A. Khrapak // IEEE Trans. Dielectr. Electr. Insul. 1, 648 (1994). 2. H. T. Davis, S. A. Rice, and L. Meyer // J. Chem. Phys. 37, 2470 (1962).

Theory of Graphite Superheating and New Experimental Data N. D. Orekhov and V. V. Stegailov Joint Institute for High Temperatures of the Russian Academy of Sciences Izhorskaya 13 Bldg 2, Moscow 125412, Russia Email: [email protected] Experimental data on graphite melting temperature Tm still remain controversial despite the long history of investigation [1]. The results of several experimental works cover the wide span from 3800 to 5000 K that is an essentially larger uncertainty than the errors of individual experiments. Despite sophisticated theoretical and modeling efforts this question has not been resolved yet [2]. In this talk, extending our preliminary results [3,4] based on molecular dynamics (MD) and the accurate interatomic potential for carbon, we report our new results on the kinetics of graphite melting (aspects of defect formation, single graphene layer melting and rates of liquid nucleation). We determine by thermodynamic integration the value of Tm ≈ 3650 K. Our MD results show an unexpectedly weak kinetics of the melting front propagation in graphite that is several orders slower than that in metals. We demonstrate that at heating rates higher than 105-106 K/s graphite can be superheated 500-1000 K above Tm at the microsecond timescale. It allows us to explain the long-standing discrepancy in the experimental data on Tm. Besides, we discuss the pressure dependence of the Tm and the influence of the MD interatomic model choice. References [1] A I Savvatimskiy. Carbon, 43(6):1115, 2005 [2] L M Ghiringhelli, C Valeriani, J H Los, E J Meijer, A Fasolino, D Frenkel. Mol. Phys., 106(16-18):2011, 2008 [3] N D Orekhov, V V Stegailov. High. Temp., 52(2):220, 2014 [4] Orekhov N.D., Stegailov V.V., Carbon, 87, 358-364, 2015

Attachment and accommodation at cluster growth in metal vapor D. Yu. Lenev and G. E. Norman Joint Institute for High Temperatures RAS, Izhorskaya13, Bldg 2, Moscow 125412, Russia Email: [email protected] Attachment and thermal accommodation coefficients are calculated, which are necessary to describe condensation kinetics in supercooled vapors. Molecular dynamics (MD) method is applied as in [1, 2]. Smaller clusters and other temperatures are studied in [1]. In [2], thermal accommodation coefficient for a surface and only one temperature is calculated. A system of a spherical nucleus of liquid phase and a single incident atom is studied. Finnis-Sinclair potential is used for describing interactions between atoms of the cluster. Attachment of iron atom to cluster is studied. The incident atom interacts with cluster atoms by the LennardJones potential. Attachment coefficient is a fraction of MD runs, which results in sticking of the incident atom to the cluster. The coefficient is obtained for 7 temperatures from 1200 to 4500K and cluster sizes of 27, 113 and 339 atoms; incident atom temperature equals 300K. Dependencies of the attachment coefficient on the impact parameter of the incident atom are calculated. Thermal accommodation coefficient is studied for Fe-Ar system. It is equal to the ratio of the incident atom kinetic energy loss to the difference between cluster and incident atom temperatures. Atom of argon interacts with cluster through Buckingham potential. The coefficient is calculated for 7 temperatures from 500 to 2500 K. 500 or in some cases 2000 of similar MD runs are repeated with velocities of the incident atom distributed according to Maxwell for averaging. Thermal accommodation coefficients obtained are compared with [2] and experiment [3]. Acknowledgments: The authors would like to thank A.V. Eremin for useful discussions and comments. The work is supported by the Russian Science Foundation (Grant No. 14-5000124). The calculations are carried out on JIHT RAS computing cluster. References: 1. Insepov Z, Karataev E and Norman G The kinetics of condensation behind the shock front. 1991 Z. Phys. D Atoms, Molecules and Clusters 20 449–451 2. Daun K, Sipkens T A, Titantah J T and Karttunen M Thermal Accommodation Coefficients for Laser-Induced Incandescence Sizing of Metal Nanoparticles in Monatomic Gases. 2013 J. Appl. Phys 8 409–420 3. Eremin A, Gurentsov E and Schulz C Influence of the bath gas on the condensation of supersaturated iron atom vapour at room temperature. 2008 J. Phys. D: Appl. Phys. 41 055203

Molecular Dynamics Studies of Carbon Nanostructures Nucleation G. M. Galiullina and V. V. Stegailov Joint Institute for High Temperatures RAS, Izhorskaya13, Bldg 2, Moscow 125412, Russia Email: [email protected]

Carbon compounds are very important part of everyday life. The motivation to this work was the interest in theoretical study of the carbon nucleation mechanism in the condensed phase. We use molecular dynamics (MD) methods [1] with different interatomic potentials. Quantum approaches are expensive, so at this stage we use many-body reactive potentials, which have shown good agreement with density functional theory on a wide range of compounds, including carbon. Simulations are conducted with reactive potentials ReaxFF (Reactive Force Field) [2] and AIREBO [3] in the periodic boundary conditions (the simulation cell volume is 60·104·98 Å3) with the program package LAMMPS [4]. The computations are performed from 1 ps to 0.1 ns with timestep 0.2 ps in the Nose-Hoover thermostat. Coordination number is determined on the basis of considerations that the two atoms are neighbors if their bond length is less than or equal to 1.73823 Å. The main advantage of these potentials is the ability to describe the behavior of systems during chemical reactions. To obtain the carbon structures in the gas phase cooling are carried out from 3000 K to 1500 K with cooling rate 1010 - 1011 K/s. The calculations with atomic carbon have not resulted in sp2 or sp3 structures neither with ReaxFF, nor with AIREBO potentials during cooling of the condensed phase at simulation times from 1 ps to 0.1 ns. Addition and increasing of the carbon seeds raises the possibility of bonding. Different seeds are used: dimer, chain consisting 3 carbons, ring, double and triple rings. The work is supported by the Russian Science Foundation (Grant No. 14-50-00124). References 1. Norman H. E., Stegailov V. V. Stochastic theory of the classical molecular dynamics method //Matematicheskoe Modelirovanie. – 2012. – V. 24. – №. 6. – P. 3-44. 2. Van Duin A. C. T. et al. ReaxFF: a reactive force field for hydrocarbons //The Journal of Physical Chemistry A. – 2001. – V. 105. – №. 41. – P. 9396-9409. 3. Stuart S. J., Tutein A. B., Harrison J. A. A reactive potential for hydrocarbons with intermolecular interactions //The Journal of chemical physics. – 2000. – V. 112. – №. 14. – P. 6472-6486. 4. Plimpton S. Fast parallel algorithms for short-range molecular dynamics //Journal of computational physics. – 1995. – V. 117. – №. 1. – P. 1-19.

Molecular-Dynamics Studies of Nucleotide Chain and Gold Nanoparticles Binding Inside of a Carbon Nanotube Matrix M.A. Khusenov1, E.B. Dushanov2, Kh.T Kholmurodov2,3,*, M.M. Zaki4, N.H. Sweilam4 1

S.U. Umarov Physical-Technical Institute, AS RT, 734063, Dushanbe, Tajikistan 2 Joint Institute for Nuclear Research, 141980, Dubna, Moscow Region, Russia 3 Dubna International University, 141980, Dubna, Moscow Region, Russia 4 Cairo University, 12613, Giza, Egypt * E-mail: [email protected], [email protected]

In the present work using molecular dynamics (MD) simulation method we simulated the nucleotide chain (NC) and gold nanoparticles (NP) binding process inside of a carbon nanotube (CNT) matrix [1-3]. We have performed a series of the MD calculations with different NC-NP-CNT models that were aimed on the investigation of the peculiarities of NCNP interactions, the formation of bonds and structures in the system, as well as the dynamical behavior in an environment confined by the CNT matrix. Thereby for the NC-NP-CNT system in the inter-atomic pair interactions the only presence of Van-der-Waals (VdW) forces were assumed. For the short-ranged VdW forces a pair wise Lennard-Jones (LJ) potential was employed. At the same time, for the CNT description a many body Tersoff potential that, generally, has a quantum-chemical nature was used. Thus, so-called hybrid MD approach was realized, where the quantum-chemistry potential in combination with classical Newtonian trajectory calculations was employed. Studying of molecular systems as single nucleotides, nucleotide chains, RNA and DNA, proteins – metallic nanoparticles – carbon nanotubes represents a great interest for a wide spectrum of theoretical and applied problems, for example, in the development of the electronics diagnostic apparatus, in biochemical and biotechnological applications (nanorobotic design, facilities of drug delivery in a living cell, so on) [1-6]. References [1] Khusenov, M.; Dushanov, E.; Kholmurodov, K. "Molecular dynamics simulations of the DNA-CNT interaction process: Hybrid quantum chemistry potential and classical trajectory approach". J. Mod. Phys., 2014, 5, 137-144. [http://dx.doi.org/10.4236/jmp.2014.54023]. [2] M. A. Khusenov, E. B. Dushanov, Kh. T. Kholmurodov, "Molecular Dynamics Simulations of the Nucleotides and Metallic Nanoparticles Interaction on a Carbon Nanotube Matrix", MATERIALS TRANSACTIONS, Vol. 56 (2015) No. 9, p. 1390-1393. http://doi.org/10.2320/matertrans.MA201565. [3] M.A. Khusenov, E.B. Dushanov, Kh.T Kholmurodov, M.M. Zaki, N.H. Sweilam, "On Correlation Effect of the Van-der-Waals and Intramolecular Forces for the Nucleotide Chain - Metallic Nanoparticles - Carbon Nanotube Binding", The Open Biochemistry Journal, 2016, 10: 17-26. [Publisher Id: TOBIOCJ-10-17] [DOI: 10.2174/1874091X01610010017]. [4] Kholmurodov, Kh.T. Molecular Dynamics of Nanobiostructures; Nova Science Publishers Ltd.: New York, 2011. ISBN: 978-1-61324-320-6. [5] Kholmurodov, Kh.T. Models in Bioscience and Materials Research: Molecular Dynamics and Related Techniques; Nova Science Publishers Ltd.: New York, 2013. ISBN: 978-1-62808-052-0. [6] Kholmurodov, Kh.T. Computational Materials and Biological Sciences; Nova Science Publishers Ltd.: New York, 2015. ISBN: 978-1-63482-541-2.

20 Years of Research Workshops

Nucleation Theory and Applications Brief Retrospection and Outlook Research workshops on Nucleation Theory and Applications have been organised at the Joint Institute for Nuclear Research in Dubna, Russia, since 1997 every year in close co-operation between the Institute of Physics of the University of Rostock, Germany (Dr. Jürn W. P. Schmelzer, Prof. Gerd Röpke) and the Bogoliubov Laboratory of Theoretical Physics of the Joint Institute for Nuclear Research (JINR), Dubna, Russia (Prof. Vyatcheslav B. Priezzhev, Dr. Vyatcheslav I. Zhuravlev, Mrs. Galina G. Sandukovskaya). The organisation of the workshops was and is supported by colleagues from the International Department of the JINR (Mrs. Elena N. Rusakovich) and sponsored by the Heisenberg - Landau program of the German Ministry for Science and Technology (BMBF), the Deutsche Forschungsgemeinschaft (DFG), the German Academic Exchange Council (DAAD), the Russian Foundation for Basic Research and others. The general aim of the workshops was and is  to discuss recent developments in this field with particular emphasis on the work done in the different groups invited;  to establish and/or tighten direct co-operation links in the framework of different common projects (DFG, BMBF, DAAD, RFBR, etc.);  to bring together a number of leading scientists in the field of the theoretical description and experimental investigations of first-order phase transformations and critical phenomena of the member countries of JINR, Germany and beyond in order to perform or develop new research projects in this field;  to check whether the experimental facilities available at the JINR in Dubna can be utilised for an experimental investigation of the kinetics of phase transformation processes in different systems of interest. These aims could be fully realised due to the efforts also of a variety of other colleagues and friends not mentioned explicitly above. Herewith I would like to express my sincere thanks to all of them and all funding agencies giving the necessary financial support of our activities. Performing the preparations for the 20th Research Workshop on Nucleation Theory and Applications, it is a particular pleasure to overview very briefly the results of the work performed together for about two decades, now. Of course, such extension was not foreseen when we started these meetings and accompanying activities in 1997.

An overview on the topics of common work is given in the workshop proceedings, both in the regular volumes 1-5 and in the special four volumes which are either published or in the final stage of preparation. The respective pdf-files, as far as they are available till now, can be downloaded via the homepage of the Bogoliubov Laboratory of Theoretical Physics of the Joint Institute for Nuclear Research (http://theor.jinr.ru/meetings/2016/nta/). In the proceedings, there one can also find an overview on monographs prepared by the participants of our workshops. Some of them are listed with their cover pages here below. In addition, also the programmes of the workshops 2012-2015 are enclosed here not contained in the previous proceedings volumes of the proeceedings. The workshops in Dubna have been a very important, effective, and pleasant but, anyway, only one part of the common activities in the past 20 years. They were supplemented by common research and mutual visits in the course of the years. Some very incomplete personal reflections of some of these activities are given in a series of pictures in a supplemental file which I will send on demand (in case of interest, please, contact me via [email protected]). With the 20th research workshop, this series of workshops will come to a completion, at least, in the present form. Hopefully, not only the common work but also the cycle of meetings can be continued in an appropriate alternative way. Any suggestions in this respect are highly welcome and it will be a particular pleasure to discuss them at the meeting in April 2016 in Dubna.

Jürn W. P. Schmelzer

Dubna & Rostock, April 1, 2016

16th Research Workshop

Nucleation Theory and Applications Dubna, Russia, April 1 – 30, 2012 Program of the Workshop part

Saturday, April 14: Arrival of the participants 19. 00: Get together at the Bogoliubov Laboratory of Theoretical Physics We meet at the lobby of the hotel Dubna at 18. 30. Sunday, April 15: 9.30 1.

Akira Takada (Tokyo, Japan): Reinterpretation of the Residual Entropy in Terms of Structure and Calorimetry

2. Andrey V. Osipov, S. A. Kukushkin (St. Petersburg, Russia): New Method for Growing of Silicon Carbide on Silicon by Solid-Phase Epitaxy: Model and Experiment 3. Sergey A. Kukushkin, A. V. Osipov (St. Petersburg, Russia): Hetero-Epitaxy of Thin Films by Forming of an Ensemble of Dipole Dilatation 4. Andriy M. Gusak (Cherkassy, Ukraine): Nucleation in Open Nanosystems 5. Vladimir M. Fokin (St. Petersburg, Russia), E. D. Zanotto (Sao Carlos, Brazil), A. S. Abyzov (Kharkov, Ukraine), R. M. C. V. Reis (Sao Carlos, Brazil): Crystallization Features of Glasses of the Binary System Li2O·SiO2-CaO·SiO2 with Compositions Close to the Eutectic One 6. Galina G. Boiko (St. Petersburg, Russia): Kinetics of Spinodal Decomposition in ThreeComponent Silicate Glasses According to Visible Light Scattering Data Monday, April 16: 9.00

1. Boris Z. Pevzner (St. Petersburg, Russia): Glass Transition Temperature and Thermal Expansion in the System PbO-Al2O3-B2O3 2. Timur V. Tropin (Dubna, Russia), J. W. P. Schmelzer (Rostock, Germany & Dubna, Russia), I. Gutzow (Sofia, Bulgaria), C. Schick, G. Schulz (Rostock, Germany): «On the Theoretical Determination of the Prigogine-Defay Ratio in Glass Transition” and «Glass Transition of Polystyrene Investigated in a Broad Frequency and Cooling Rate Range: Experiment and Theory” and 3. Jürn W. P. Schmelzer (Rostock, Germany & Dubna, Russia): Kinetic Criteria of Glass Formation and the Dependence of the Glass Transition Temperature on Pressure 4. Bin Yang, Alexander S. Abyzov, Yulai Gao, Changdong Zou, Qijie Zhai, E. Zhuravlev, J. W. P. Schmelzer, C. Schick (Shanghai, China & Rostock, Germany; Kharkov, Ukraine): Cooling Rate Dependence of Under-cooling of a Pure Sn Single Drop by Fast Scanning Calorimetry: Experiment and Theory 5. P. M. Valov, Valeri I. Leiman, O. Yu. Derkacheva, V. M. Maksimov, E. S. Markov (St. Petersburg, Russia): Formation of Double Distribution of Nanoparticles of a New Phase in a Solid Solution 6. Alexander S. Abyzov, J. W. P. Schmelzer (Kharkov, Ukraine; Dubna, Russia & Rostock, Germany): Kinetics of Segregation Processes: Classical versus Generalized Gibbs Approaches

Special lectures: 18. 30

7. Jürn W. P. Schmelzer (Rostock, Germany & Dubna, Russia): Part 1: Why NMK was Fundamentally Right?! Part 2: Some History…. Tuesday, April 17: 9.00

1. Vladimir G. Baidakov (Ekaterinburg, Russia): Multi-Scale Modeling of Nucleation Processes 2. A. O. Tipeev, Vladimir G. Baidakov, S. P. Protsenko (Ekaterinburg, Russia): Metastable Continuation of the Melting Line and the Interface Free Energy 3. Kholmirzo T. Kholmurodov (Dubna, Russia): Molecular Dynamics Simulations of Vapor Heterogeneous Nucleation on a Graphite Surface 4. Alexander G. Vorontsov (Chelyabinsk, Russia): Some Energetic Aspects of Metallic Cluster Formation from the Gas Phase: MD Simulation 5. Donguk Suh (Tokyo, Japan): Heterogeneous Nucleation Analysis on a Cubic Seed by Molecular Dynamics 6. Genry E. Norman (Moscow, Russia): Molecular-Dynamics Approaches to Description of Crystallization and Vitrification at High Super-Cooling 7. Vasili V. Pisarev (Moscow, Russia): Multistage Formation of a Critical Nucleus at Crystallization of Super-Cooled Melt 8. Lada N. Kolotova (Moscow, Russia): Dynamics of Vitrification 9. Danila A. Kotschetkov, N. V. Nikonorov, G. A. Sycheva, V. A. Tsekhomskij (St. Petersburg, Russia): Optical Properties of Gold Nanoparticles in Photostructured Lithiumsilicate Glasses Wednesday, April 18: 9.00

1. Dmitry I. Zhukovitskii (Moscow, Russia): Towards the Size-Corrected Theory of Bubble Nucleation in Liquids: Preliminary Result 2. Georgy T. Guria, Alexey S. Rukhlenko (Moscow, Russia): Nucleation of Fibrin Filaments in Intensive Blood Flow 3. Valentyn Yu. Rubanskyi, A. Lisunov, V. Maidanov, S. Rubets, E. Rudavskii, A. Rybalko (Kharkov, Ukraine): New Features of a Glassy Phase in Solid Helium at the Supersolid Region 4. Nikolay P. Mikhin, A. Birchenko, E. Rudavskii, and Ye. Vekhov (Kharkov, Ukraine): NMR Study of Disordered Inclusions in Quenched Solid Helium: Liquid-Glass Phase Transition? 5. Andriy M. Gusak, K. N. Tu, O. Lyashenko, Tian Tian (Cherkassy, Ukraine): Similarity of Weibull Distribution of Times to Failure in Integrated Circuits and Kolmogorov-Avrami Kinetics of Phase Transformations - is it Accidental? 6. Tetyana V. Zaporozhets (Cherkassy, Ukraine): Hollow Nanostructures - From Nucleation to Collapse 7. Andriy O. Kovalchuk, D.V. Butenko (Cherkassy, Ukraine): Semi-Analytical Description of the Kinetics of the Initial Stages of Nucleation Special lectures: 18. 30

8. Vladimir M. Fokin (St. Petersburg, Russia): Some More History: The Expeditions of S. V. Obruchev in the period 1918-1935 – The last Geographical Discoveries of the 20th Century 9. NMK and FAR (Moscow, Russia): We have been in Vilnius and we will tell you whether we want to return there

Thursday, April 19: 9.00

1. Alexander R. Gokhman (Odessa, Ukraine), F. Bergner (Dresden, Germany): Rate Theory Study of Ion Irradiation Induced Defects in Fe-Cr alloys 2. Naoum M. Kortsenshteyn, Arseny K. Yastrebov (Moscow, Russia): Bulk Condensation at Heterogeneous Nucleation 3. Naoum M. Kortsenshteyn, Arseny K. Yastrebov (Moscow, Russia): HomogeneousHeterogeneous Condensation in the Flow of Vapor-Gas Mixture 4. Valery V. Levdansky, J. Smolik, V. Zdimal, P. Moravec (Minsk, Belorussia & Prague, Czech Republic): Phase Transitions in Systems with Nano-Objects 5. Alexander I. Kryvchikov, I. V. Sharapova, O. A. Korolyuk (Kharkov, Ukraine): Polymorphous Transitions and Thermal Conductivity of Solid Cyclohexanol 6. Oksana A. Korolyuk (Kharkov, Ukraine): Isomer Effect in the Thermal Conductivity of Molecular Glasses 7. Georgij A. Vdovychenko, A. I. Kryvchikov, O. A. Korolyuk (Kharkov, Ukraine): Thermal Conductivity of Molecular Glasses 8. Nikolay P. Mikhin (Kharkov, Ukraine): "Supersolid" Phenomena in Solid Helium Friday, April 20: 9.00

1. Olaf Hellmuth (Leipzig, Germany): Review on the Phenomenology and Mechanism of Atmospheric Ice Formation: Selected Questions of Interest 2. Boris M. Smirnov (Moscow, Russia): Nucleation Processes in Atmospheric Electric Phenomena 3. Alexander P. Chetverikov (Saratov, Russia), W. Ebeling (Berlin, Germany), G. Röpke (Rostock, Germany), M. G. Velarde (Madrid, Spain): Charge Transport Mechanisms in 1d and 2d Nonlinear Lattices 4. Anatoly E. Kuchma, A. K. Shchekin (St. Petersburg, Russia): Self-similar Regime of Droplet Growth with Account of Non-isothermal Condensation and Non-stationary Gas Flow 5. Alexander K. Shchekin, L. Adzhemyan, I. Babintsev (St. Petersburg, Russia): Direct Computations with the Help of the Discrete Becker-Doering Kinetic Equation and Comparison with the Analytical Theory for Micellar Relaxation in Solutions with Spherical and Cylindrical Micelles 6. Victor B. Kurasov (St. Petersburg, Russia): Distribution of Droplets in Multi-Component Nucleation under Smoothly Varying External Conditions 19. 00: Farewell party at the Bogoliubov Laboratory of Theoretical Physics Saturday, April 21: 9.30

1. Georgy N. Goncharov (St.-Petersburg, Russia): Evaluation of Cluster Model Parameters on the Heaviest Elements Nucleosynthesis 2. Vladimir N. Kondratyev (Kiev, Ukraine & Dubna, Russia): Magics of Magnetized Nuclei at Creation and Transmutation in Supernovae Olaf Hellmuth (Leipzig, Germany): Special discussion meeting: Nucleation in Atmospheric Processes - State of Project Application and Further Steps (the details will be specified in due course by Olaf, all colleagues interested in these problems are invited to join the discussion) Sunday, April 22: Departure of the participants

Jürn W. P. Schmelzer

Gerd Röpke

Vyatcheslav B. Priezzhev

17th Research Workshop

Nucleation Theory and Applications Dubna, Russia, April 1 – 30, 2013

Program of the Workshop Part Saturday, April 13: Arrival of the participants 19. 00: Get together at the Bogoliubov Laboratory of Theoretical Physics We meet at the lobby of the hotel Dubna at 18. 30. Sunday, April 14: 9.30

1. Werner Ebeling (Berlin, Germany), Yu. M. Romanovsky (Moscow, Russia): Synergetics Theory of Self-organization: Milestones of Its Evolution in the GDR and East European Countries in the Period 1971-1991 2. Alexei Poliakov (London, UK), H. Gruler (Ulm, Germany), Dmitry Yu. Ivanov (St. Petersburg, Russia): Self-Organization of Cells as a Phase Transition Phenomenon 3. Jürn W. P. Schmelzer (Rostock & Dubna): Self-Organization-Some Comments and Pictures 4. Mikhail V. Avdeev (Dubna, Russia): Aggregation Processes in Complex Fluids by SmallAngle Neutron Scattering 5. Evgeny Zhuravlev (Rostock, Germany): Different Nucleation Sites in Polymer-Nanotube Composites Studied by Fast Scanning Calorimetry 6. Jürn W. P. Schmelzer (Dubna & Rostock), G. Sh. Boltachev (Yekaterinburg, Russia), A. S. Abyzov (Kharkov, Ukraine): On the Temperature of the Critical Clusters in Nucleation Theory Monday, April 15: 9.00

1. Akira Takada (Tokyo, Japan): Recent Advances in the Interpretation of the Configurational Entropy of Glasses 2. Alexander I. Kryvchikov, O. A. Korolyuk (Kharkov, Ukraine): Solid-Solid Transformations in Solid Simple Alcohols 3. Oksana A. Korolyuk, A. I. Kryvchikov, G.A. Vdovychenko (Kharkov, Ukraine): Heat Transfer in Some Orientational Glasses 4. I. Gritsenko and Grygori A. Sheshyn (Kharkov, Ukraine): Transition to Turbulent Flow and Formation of Vortex Cloud in He II: Method of Oscillating Body 5. Konstantin A. Nasyedkin, V. Syvokon (Kharkov, Ukraine): Phase Transitions in NonDegenerate Electron System over Liquid Helium

6. Timur V. Tropin, M.V. Avdeev, O.A. Kyzyma, N. Jargalan, V.L. Aksenov (Dubna, Russia): Kinetic Effects in Polar Fullerene Solutions Special lectures: 18. 30 7. Georgy G. Gontcharov, A. M. Michailov (St. Petersburg, Russia): Synchronization of Global Processes in Modern History of the Earth 8. Georgi T. Guria (Moscow, Russia): Instability and Control of Excited Networks: From Macroto Nanosystems Tuesday, April 16: 9.00

1

Vladimir G. Baidakov (Yekaterinburg, Russia): Transport Coefficients and the Spinodal of a Fluid: MD-Simulations

2

Sergey P. Protsenko, V. G. Baidakov (Yekaterinburg, Russia): Liquid-Solid Surface Free Energy along the Melting Line and Related Topics: MD-Simulations Azat O. Tipeev, V. G. Baidakov (Yekaterinburg, Russia): Crystal Nucleation and the Solid-Liquid Interfacial Free Energy: MD-Simulations

3

4 5 6

7

Dmitry I. Zhukhovitskii (Moscow, Russia): Attraction of Voids in a Lennard-Jones Fluid Donguk Suh, Kenji Yasuoka (Tokyo, Japan): Heterogeneous Nucleation on Nano-Rods and Nanotubes by Molecular Dynamics Alexander P. Chetverikov (Saratov, Russia), W. Ebeling (Berlin, Germany), M. G. Velarde (Madrid, Spain): Evolution of Structures in Heated Layered 2d-Molecular Lattice (Computer Simulations and Analysis) Kholmirzo T. Kholmurodov (Dubna, Russia): On Heterogeneous Water Vapor Nucleation inside Carbon Nanopores.

Wednesday, April 17: 9.00

1 2 3 4 5 6 7 8

Zinetula Insepov (Argonne, USA): Radiation Enhanced Defect Nucleation and Growth in Molybdenum Peter A. Zhilyaev (Moscow, Russia): MD-Modeling of Xe-Bubbles Decay in U-Mo Alloys Vasily V. Pisarev, G. E. Norman (Moscow, Russia): Theories and Modeling of Homogeneous Nucleation Nikita D. Orekhov (Moscow, Russia): Atomistic Modeling of Graphite Melting Lada N. Kolotova, G. E. Norman (Moscow, Russia): Glass transition criteria and critical rates of cooling Aleksey Yu. Kuksin, A.V. Yanilkin (Moscow, Russia): Atomistic Simulation of Diffusion and Diffusion Controlled Processes in Nuclear Fuels Vladimir V. Stegailov (Moscow, Russia): Atomistic Simulation of Defect Formation in Swift Heavy Ion Tracks Grigory S. Smirnov (Moscow, Russia): Phase Equilibrium Calculation by Thermodynamic Integration for Gas Hydrates

Special lectures: 18. 30

9

Naoum M. Kortsenshteyn: Three (two without a boat but with a camera) moving along the river Avon and visiting other places as well…

10 Anatoli V. Mokhov (Groningen, The Netherlands): Some comments on home university and other topics of possible interest concerning The Netherlands Thursday, April 18: 9.00

1. Anatoli V. Mokhov (Groningen, The Netherlands): Nucleation and Growth of Fractal Structures in Flames 2. Boris M. Smirnov (Moscow, Russia): Formation of Metal Clusters from Micro-Particles in Gas Flow 3. Nikolay V. Taratin, A. I. Isakov, E. N. KotelnikovaL. Yu. Kryuchkova (St. Petersburg, Russia), D. Binev, H. Lorenz, A. Seidel-Morgenstern (Magdeburg, Germany) : Features of Crystallization, Crystal Structures and Limits of Solid Solutions of Typical Representatives of Chiral Organic Acids and their Salts 4. Alexander L. Tseskis (Leverkusen, Germany): Phase Transitions in Hydrodynamics: From Disorder to Coherent Structures in Two-Dimensional Incompressible Isotropic Turbulence 5. Alexander Borisenko (Kharkov, Ukraine): Kinetics of Heterophase Fluctuations in an Alloy under Cascade Producing Irradiation 6. Naoum M. Kortsenshteyn, A. Yastrebov (Moscow, Russia): Evolution of Temperature and Size of Droplets in the Process of Bulk Condensation 7 Dragomir Tatchev (Sofia, Bulgaria): ASAXS and SANS Investigation of the Precipitation of Magnetic Nanoparticles in Sodium-Silicate Glass Friday, April 19: 9.00

1 2 3

4

5

6

7

Bin Yang (Rostock, Germany): Nucleation of Single Sn Droplet by fast Scanning Calorimetry Andriy O. Kovalchuk (Cherkassy, Ukraine): Decomposition and Segregation in Nanoparticles with Non-local Interaction Alexander R. Gokhman (Odessa, Ukraine), M. J. Caturla (Alicante, Spain), F. Bergner (Dresden, Germany): Modelling of Microstructure Evolution of Fe-12at%Cr by Cluster Dynamics and Object Kinetic Monte Carlo Methods Valeri I. Leiman, P. M. Valov, V. M. Maksimov, E. S. Markov, O. Yu. Derkacheva (St. Petersburg, Russia): Non-isothermal Nucleation of CuCl-Nanoparticles in Solid Solution in Glass Aram S. Shirinyan, Yu. Bilogorodskyy, O. Komisarenko, V. Makara (Kiev and Cherkassy, Ukraine): The Effect of Nano-size of the Metallic System on the Atomic Interactions and on the Shape and Shift of Phase Diagram Curves O. A. Osmayev, Roman V. Shapovalov (Kharkov, Ukraine): Numerical Simulation Effect of Thermo-cycling on Nucleation and Growth of Copper Clusters in FeCu1.34 Alloys Roman V. Shapovalov (Kharkov, Ukraine): On the so-called 'Effect of SelfSaturation' in Classical Homogeneous Nucleation-Growth Processes

19. 00: Farewell party at the Bogoliubov Laboratory of Theoretical Physics

Saturday, April 20: 9.30 1. Valeri V. Levdansky (Minsk, Belorussia), J. Smolik, V. Zdimal, P. Moravec (Prague, Czech Republic): Mass Accommodation and Reactive uptake Coefficients for Nanoscale Aerosol Particles

2. Alexander K. Shchekin, V. Varshavsky, T. Podguzova (St. Petersburg, Russia): Vapor Nucleation on a Solid Nanoparticle Carrying a Discrete Electric Charge Located at the Particle Surface 3. Anatoly Kuchma, M. Markov, A. Shchekin (St. Petersburg, Russia): Theories of the Mean Field Supersaturation and Excluded Volume in the Kinetics of the Nucleation Stage 4. Victor B. Kurasov (St. Petersburg, Russia): Non-Stationary Effects in Nucleation 5. Olaf Hellmuth (Leipzig, Germany): Determination of Adhesion Energy and Contact Parameter for Heterogeneous Freezing Models 6. Final Discussion (with Introductory Comments by Jürn W. P. Schmelzer; Further proposals for discussion contributions are highly welcome)

Jürn W. P. Schmelzer

Gerd Röpke

Vyatcheslav B. Priezzhev

Kholmirzo T. Kholmurodov

18th Research Workshop

Nucleation Theory and Applications Dubna, Russia, April 1 – 30, 2014 Program of the Workshop Part

Saturday, April 12: Arrival of the participants 19. 00: Get together at the Bogoliubov Laboratory of Theoretical Physics We meet at the lobby of the hotel Dubna at 18. 30. Sunday, April 13: 9.30 8. 9. 10. 11. 12. 13. 14.

Vladimir S. Balitsky, L. V. Balitskaya, D. V. Balitsky, V. A. Rassulov, and T. V. Setkova (Chernogolovka, Russia): Growing of Cr-Containing Topaz Single Crystals on a Seed and Their Characterization Vladimir S. Balitskij et al. (Chernogolovka, Russia): Transformations of Raw Oil at High Pressures and Temperatures and Consequences Kazuyuki Hirose and Daisuke Kobayashi (ISAS/JAXA, Japan): Photoemission and Molecular Orbital Calculation Study on Atomic Structures and Physical Properties at (SiO2-Si)- Interfaces Miron Ya. Amusia (Jerusalem, Israel & St. Petersburg, Russia): Fullerenes and Endohedrals as Resonators and Amplifiers Galina A. Sycheva and I. G. Polyakova (St. Petersburg, Russia): Silver enneaborate: Myth or Reality? Irina G. Polyakova (St. Petersburg, Russia): DTA-Investigation of Eutectic Interactions in Glassforming Borate Systems Irina G. Polyakova (St. Petersburg, Russia): In memoriam Boris Zalmanovich Pevzner

Monday, April 14: 9.00 1. 2.

Rainer Feistel (Rostock-Warnemünde, Germany): Steam-Engine Climate Olaf Hellmuth, R. Feistel, A. K. Shchekin, A. Gokhman, J. W. P. Schmelzer, and A. S. Abyzov (Leipzig, Rostock, Germany; Odessa, Kharkov, Ukraine; Dubna, St. Petersburg, Russia): Determination of Adhesion Energy and Contact Parameter for Heterogeneous Freezing Modeling

3. 4. 5. 6. 7.

Jürn W. P. Schmelzer (Dubna, Russia and Rostock, Germany): Elements of Greek Philosophy and Molecular Dynamics: Some Personal Reflections Alexander S. Grashenko, S. A. Kukushkin, and A. V. Osipov (St. Petersburg, Russia): Structural and Strength Properties of Nano-SiC-Films on Si Grown by a New Method of Epitaxy (30 min) Alexey V. Redkov and S. A. Kukushkin (St. Petersburg, Russia): Morphological Stability of a Growing Surface in Multi-Component Systems (30 min) Rodion S. Telyatnik and S. A. Kukushkin (St. Petersburg, Russia): Misfit-Stress Relaxation by Formation of Defects, Cracks, and Buckles in Epitaxial AlGaN(0001)-SiC-Si(111) Heterostructures (30 min) N. D. Orekhov and Vladimir V. Stegailov (Moscow, Russia): Nucleation in Superheated Graphite

Special lectures: 18. 30 1. 2.

Vladimir V. Stegailov (Moscow, Russia): Three Russians in Leipzig in 2013 (30 min) Naoum M. Kortsensteyn (Moscow, Russia; supported by his wife and camera): Barcelona is (much) more than only Barca and other results of recent investigations!

Tuesday, April 15: 9.00 1. 2.

Anatoli V. Mokshin (Kazan, Russia): Crystal Nucleation and Growth in a Model Glass under Shear Bulat N. Galimzyanov and A. V. Mokshin (Kazan, Russia): Steady-state Homogeneous Nucleation and Growth of Water Droplets: Extended MD-Numerical Treatment

3. Ramil M. Khusnutdinoff (Kazan, Russia): Microscopic Dynamics of Water at the Low-Density/High-Density Liquid Structural Transformation 4. 5. 6. 7.

Nikolay P. Mikhin, A. P. Birchenko, and E. Ya. Rudavskii (Kharkov, Ukraine): Phase Transition “Liquid - Disordered Solid” in Non-Equilibrium Inclusions in hcp-Matrix of Helium: NMR and Pressure Measurements Grygori A. Sheshyn (Kharkov, Ukraine): Vortex Formation and Turbulence in Superfluids Dmitry I. Zhukhovitskii (Moscow, Russia): Adiabat of a Dense Cluster Vapour Vladimir N. Kondratyev and Yu. V. Korovina (Kiev, Ukraine & Dubna, Russia): Self-Organized Criticality in Superferromagnets

Wednesday, April 16: 9.00 1. 2. 3. 4. 5. 6.

Boris M. Smirnov and R. S. Berry (Moscow, Russia): Cluster Behaviour Near to the Phase Transition Werner Ebeling (Berlin, Germany), A. P. Chetverikov (Saratov, Russia), and M. G. Velarde (Madrid, Spain): Thermodynamic Equilibria and Transitions between Solitons and Charges in Non-linear Latttices Alexander P. Chetverikov (Saratov, Russia), W. Ebeling (Berlin, Germany), and M. G. Velarde (Madrid, Spain): Clustering of Electrons in Nonlinear 2d-Lattices, Alexander V. Lankin (Moscow, Russia): Solvation Suppression of Recombination in Ion Plasmas Glebs Ivanovskis (Moscow, Russia): Clustering as a Possible Reason for the Abnormal Diffusivity in Ionic Liquids Alexander L. Tseskis (Leverkusen, Germany): Critical Exponents: Interpolation Formulae (30 min)

Special lectures: 18. 30 1. 2.

Miron Ya. Amusia (Jerusalem, Israel & St. Petersburg, Russia): The Mistake of a Genius (about discussions between Bohr and Einstein on energy conservation in 1922) (30 min) Yuri K. Startsev (St. Petersburg, Russia): A Relaxed Talk on “Hurtig” Travelling Along the Hurtigroute: Our Norway's Voyage to the 71st Parallel by Ferry

Thursday, April 17: 9.00 1. 2. 3.

C. Schick and E. Zhuravlev (Rostock, Germany): Thermal Stability of Homogeneous Nuclei in Polymers Timur V. Tropin, G. Schulz, J. W. P. Schmelzer, and C. Schick (Rostock, Germany & Dubna, Russia): DSC-Measurements and Modeling of Polystyrene Glass Transition Cp Curves in a Wide Range of Cooling Rates V. V. Stegailov and Nikita D. Orekhov (Moscow, Russia): Molecular Dynamics of Polymers: A Basis for Multi-Scale Models

4. 5. 6.

Alexander S. Abyzov (Kharkov, Ukraine) and J. W. P. Schmelzer (Dubna, Russia and Rostock, Germany): Generalized Gibbs’ Approach in Heterogeneous Nucleation Vladimir M. Fokin, R. M. C. V. Reis, A. S. Abyzov, C. R. Chinaglia, J. W. P. Schmelzer, and E. D. Zanotto (St. Petersburg, Russia; Sao Carlos, Brazil; Kharkov, Ukraine; Dubna, Russia & Rostock, Germany): Non-stoichiometric Crystallization of Lithium Metasilicate-Calcium Metasilicate Glasses Amr Mohamed Abdelghany Metwally (Cairo, Egypt): Production of Antibacterial Glass from Waste (Rice Straw Ash) as a Low Cost Raw Material (30 min)

Friday, April 18: 9.00 1. 2. 3. 4. 5.

Valeri I. Leiman, P. M. Valov, and V. M. Maksimov (St. Petersburg, Russia): Role of the Supersaturation in Nucleation at Cooling a Solid Solution Yuri K. Startsev (St. Petersburg, Russia): Ice-Coverage up of a Plane: To be or not to be? Physical Chemistry Analysis Andrey V. Vinogradov, M. Z. Faizullin, and V. P. Koverda (Yekaterinburg, Russia): Nucleation and Crystal Growth in Layers of Amorphous Ice and Formation of Gas Hydrates Alexander R. Gokhman (Odessa, Ukraine) and V. Slugen (Bratislava, Slovak Republic): Cluster Dynamics Study of Fe-Cr Alloys Long-Term Behaviour after Helium Implantation Alexander K. Shchekin, I. A. Babintsev, and L. Ts. Adzhemyan (St. Petersburg, Russia): All-stage Description on Micellization and Relaxation of Coexisting Spherical and Cylindrical Micelles in the Framework of the Becker-Döring Difference Kinetic Equations

19. 00: Farewell party at the Bogoliubov Laboratory of Theoretical Physics

Saturday, April 19: 9.30

1. A. E. Kuchma, Alexander K Shchekin, A. A. Lezova, and D S. Martyukova (St. Petersburg, Russia): New Results in the Theory of Droplet Evolution in the Course of Non-isothermal Multi-component Condensation or Evaporation 2. N. M. Kortsenshteyn and Arseny K. Yastrebov (Moscow, Russia): Bulk Condensation of Supersaturated Vapor with Allowance of Temperature Distribution Function of Droplets 3. Naoum M. Kortsenshteyn and Leonid Petrov (Moscow, Russia): Bulk Condensation of Supersaturated Vapors of Alkali Metals

19th Research Workshop

Nucleation Theory and Applications Dubna, Russia, April 1 – 30, 2015 Program of the Workshop Part

Saturday, April 11: Arrival of the participants 19. 00: Get together at the Bogoliubov Laboratory of Theoretical Physics We meet at the lobby of the hotel Dubna at 18. 30. Sunday, April 12: 9.30 15. Jürn W. P. Schmelzer (Rostock, Germany & Dubna, Russia): Nucleation and Growth of Cell Colonies and some other Non-Classical Applications

16. Rainer Feistel (Rostock, Germany): Uncertainty of Empirical Correlation Equations 17. Georgy N. Gontcharov (St. Petersburg, Russia): Cluster Nucleosynthesis of Chemical Elements beyond Iron (Including Actinides and Superheavy Elements) 18. Georgy N. Gontcharov (St. Petersburg, Russia): Expanding Earth: New Look at the History of it, and Estimation of Process Parameters 19. Vladimir M. Fokin , A. S. Abyzov, E. D. Zanotto, D. Cassar, A. M. Rodrigues (St. Petersburg, Russia & Sao Carlos, Brazil): Classical Nucleation Theory and Nucleation Experiment in Glass-forming Liquids: New Insights on Old Problems 20. Alexander S. Abyzov, J. W. P. Schmelzer, V. M. Fokin, C. Schick, E. D. Zanotto (Kharkov, Ukraine, Rostock, Germany, St. Petersburg, Russia, Sao Carlos, Brazil): Effects of Fragility and Decoupling on Nucleation, Growth, and Overall Crystallization of Glass-forming Liquids Monday, April 13: 9.00 1. 2. 3. 4. 5. 6. 7.

Timur V. Tropin, J. W. P. Schmelzer, G. Schulz, C. Schick (Dubna, Russia & Rostock, Germany): Theoretical Description of the Kinetics of Vitrification Olaf Hellmuth, A. K. Shchekin, R. Feistel, J. W.P Schmelzer, A. S. Abyzov, A. R. Gokhman (Leipzig, Rostock, Germany; St. Petersburg, Russia; Kharkov, Odessa, Ukraine): What can be Learned from Empirically Derived Ice Contact Angles? Boris M. Smirnov, R. S. Berry (Moscow, Russia and Chicago, USA): Kinetics of Growth of Micronsized Bubbles in Liquids Valery I. Leiman, P. M. Valov, V. M. Maksimov (St. Petersburg, Russia): Control of Nucleation Kinetics in Segregation in Solid Solutions Alexander S. Grashchenko, S. A. Kukushkin, A. V. Osipov (St. Petersburg, Russia): Investigation of the Mechanical and Structural Characteristics of Nanoscale Silicon Carbide Films on Silicon by Nanoindentation Alexey V. Redkov, S. A. Kukushkin, A. V. Osipov (St. Petersburg, Russia): Stability of the Epitaxial Film, growing from a Multicomponent Vapor with Chemical Reaction Natalia Yu. Lopanitsyna, A. Yu. Kuksin (Moscow, Russia): Atomistic Simulation of Nucleation in Metastable Liquid Metals under Tension (30 minutes)

Special lectures: 18. 30 Naoum M. Kortsenshteyn & Faina Rozenbaum (Moscow, Russia): Galopping from Andalusia & Castile via Marseille to Vienna for a “Vienna Strudel“(in two parts) Tuesday, April 14: 9.00 1. 2. 3. 4. 5. 6. 7.

Vladimir G. Baidakov (Yekaterinburg, Russia): On the Surface Free Energy of Droplets, Bubbles, and Crystallites Kholmirzo T. Kholmurodov, R. Eremin, V. Petrenko, L. Rosta, M. Avdeev (Dubna, Russia): Molecular Dynamics Simulation for Nano-sized Systems Combined with Neutron Scattering Experiments Glebs Ivanovskis, G. Norman, Vladimir Stegailov (Moscow, Russia): Anomalous Diffusion in Ionic Liquids: An Exceptional Case or a Caveat? Nikita D. Orekhov, V. V. Stegailov (Moscow, Russia): Molecular Dynamics Simulation of Polymer/filler Interface in Polyethylene Nano-composites Maksim A. Orekhov, A.V. Lankin, G. E. Norman (Moscow, Russia): Ion Solvation at Diffusion in Simple Liquids G. E. Norman, Vasili V. Pisarev (Moscow, Russia): Incongruent Condensation in Hydrocarbon Mixtures Grigory S. Smirnov, V. V. Stegailov (Moscow, Russia): Gas Diffusion in Hydrogen Hydrates (30 min)

Wednesday, April 15: 9.00 1. 2. 3.

Anatoli V. Mokhov (Groningen, The Netherlands): Experimental Studies of Formation and Growth of Silica Particles in Flames Alexander P. Chetverikov (Saratov, Russia), W. Ebeling (Berlin, Germany), V. Lakhno (Pushchino, Russia), M.Velarde (Madrid, Spain): Thermal Nonlinear Excitations in DNA Georgi Th. Guria, K.E. Zlobina, O.S. Rukhlenko (Moscow, Russia): Description of Collective Avalanche-like Phenomena in Platelets Populations by Means of Fokker-Planck Equations

4. 5. 6.

Alexander K. Shchekin (St. Petersburg, Russia): Models for Fusion and Fission of Molecular Aggregates in the Kinetics of Micellization Oleksandr V. Tomchuk, M. V. Avdeev, L. A. Bulavin (Dubna, Russia & Kiev, Ukraine): Fractal Aggregates of Polydisperse Particles: General Model with Tuneable Dimension Anatoly E. Kuchma, Alexander K.Shchekin (St. Petersburg, Russia): Nonstationary Local Diffusion Fluxes of Components and Heat in Multicomponent Vapor Mixtures at Growth or Evaporation of a Droplet

Special lectures: 18. 30 Genri E. Norman (чтец и комментатор) (Moscow, Russia): Иосиф Бродский - Ода "На независимость Украины” Thursday, April 16: 9.00 1. 2. 3. 4. 5. 6. 7.

Grygori A. Sheshyn, I. A. Grytsenko (Kharkov, Ukraine), Alexander L. Tseskis (Leverkusen, Germany): Quantum Vortices and Turbulence in He II: Experiment and Theory Ivan A. Grytsenko (Kharkov, Ukraine): Metastability of Laminar and Turbulent Flow Nikolai P. Mikhin, A. Birchenko, E. Rudavskii, Ya. Fysun (Kharkov, Ukraine): The Formation of Nonequilibrium Fluid Inclusions in Solid Helium and Mechanisms of their Transition into the Disordered State (based on NMR and Pressure Measurements) Dmitry I. Zhukovitskii (Moscow, Russia): Large Clusters in Cesium Vapor not far from the Critical Point Naoum M. Kortsenshteyn, L. N. Lebedeva, L.V. Petrov, E.V. Samujlov (Moscow, Russia): Submicron Particles in Coal Combustion: Simulation of Their Formation Employing a Combined Thermodynamic and Kinetic Approach Mikhael V. Sorokin, V. I. Dubinko, V. A. Borodin (Moscow, Russia and Kharkov, Ukraine): On the Applicability of the Fokker-Planck Equation to the Description of Diffusion Effects on Nucleation (30 minutes) Jürn W. P. Schmelzer (Dubna, Russia & Rostock, Germany): The Crucial Number 20 and Other Similarly Substantial or Not Comments

Friday, April 17: Excursion (Sergiev Posad & Dmitrov) Saturday, April 18: Departure of the participants

Appendices POSTDOCTORAL POSITIONS AVAILABLE Applications for postdoctoral fellowships are invited for conducting fundamental and applied research at the Center for Research, Technology and Education in Vitreous Materials (CeRTEV) in São Carlos, Brazil; http://www.certev.ufscar.br. The period of the fellowship is two years, starting in August 2016, renewable for two additional years upon mutual consent. CeRTEV is an 11‐year (started in 2013) joint effort of the Federal University at São Carlos (UFSCar), the University of São Paulo (USP) and the State University of São Paulo (UNESP), to conduct research in the area of Functional Glasses and Glass‐Ceramics. The postdoctoral research will be focused on fundamental and/or applied investigation of glass and glass‐ceramics. The researcher is expected to conduct the post‐doc activities in one of the joint CeRTEV laboratories and supervised by one of our Principal Investigators, but in close collaboration with  the other CeRTEV researchers. Applicants should have a PhD degree in Physics, Chemistry, Materials Science or Engineering, and have  a genuine interest in conducting interdisciplinary research in an international environment. Previous experience  in glass science, solid state physics or chemistry is advantageous. The monthly fellowships (non‐taxable) include  ca.  R$  6.000,‐plus  15%  professional  expenses.  Travel  expenses  from  and  to  their  home  countries  will  also  be  covered.  The  three  sister  universities  are  committed  to  increasing  the  proportion  of  women  and  ethnic  minorities  in  academia.  Please  send  your  application  including  CV,  list  of  publications,  a  2‐page  research  proposal,  and  the  names  and  email  addresses  of  two  references  by  June  5,  2016  to  Prof.   Edgar  D.  Zanotto  ([email protected]) and Laurie Leal ([email protected]). --

Center for Research, Technology and Education in Vitreous Materials Department of Materials Engineering Federal University of São Carlos http://www.certev.ufscar.br LaMaV - Vitreous Materials Laboratory http://lamav.weebly.com Tel: +55 (16) 3351.8556 Journal of Non-Crystalline Solids http://www.journals.elsevier.com/journal-of-non-crystalline-solids

Este e-mail foi enviado por um computador sem vírus e protegido pelo Avast. www.avast.com

Forschung in Zahlen: Big Science

ManhattanProjekt 23–27 000 Millionen US-Dollar Gesamtkosten 1942 – 1945

3

Die Bombe

Mammutprojekte wie der Large Hadron Collider (LHC) des CERN gelten vielen als Symbole für den Willen des Menschen, die Geheimnisse der Natur zu entschlüsseln. Aber welchen Stellenwert räumen wir der Wissenschaft tatsächlich ein? Diese Frage ist nicht leicht zu be­antworten; einige Daten geben immerhin Anhaltspunkte.

Das Manhattan-Projekt zur Entwicklung der ersten Atombomben kostete mehr als 23 Milliarden US-Dollar und beschäftigte 130 000 Menschen. Wohl oder übel wurde es zum Modell ­dafür, was Großforschungs­projekte erreichen können.

BRAIN-Initiative

USA 453544 Millionen US-Dollar* 2012 *Die Ausgaben aller hier aufgeführten Länder für Forschung und Entwicklung sind in US-Dollar-Kaufkraftparität angegeben – einer Währungsumrechnung, welche die unterschiedlichen Lebenshaltungskosten berücksichtigen soll.

mindestens 300 Millionen US-Dollar staatliche Investitionen bis 2015 Start 2013

Hirnforschung

Human-Brain-Projekt

1630 Millionen US-Dollar geschätzte Gesamtkosten des Projekts 2012 – 2023

Das Genom Humangenomprojekt

Ausgaben für Wissenschaft Kein Datensatz umfasst alle Gelder, die weltweit in die wissenschaftliche Forschung gesteckt wurden. Aber ein Blick auf die Ausgaben der größten Wirtschaftsnationen vermittelt uns ein Gefühl für das Ausmaß der globalen Forschung.

4730 Millionen US-Dollar † Gesamtkosten des Projekts 1990 – 2003

100000Genome-Projekt

471 Millionen US-Dollar laufende Investitionen 2012 – 2017 in US-Dollar von 2015 umgerechnet



Large Hadron Collider (LHC)

China

243293 Millionen US-Dollar 2012

5370 Millionen US-Dollar Personal, Materialien, Forschung und Entwicklung, Tests und Vorlaufkosten Betrieb seit 2008

Das 4,7 Milliarden US-Dollar teure, über 13 Jahre laufende Humangenomprojekt schloss im April 2003 die Sequenzierung des gesamten menschlichen genetischen Kodes ab. Zu den Nachfolge­initiativen gehört das 100 000-Genome-Projekt, das den genetischen Ursachen von Krank­ heiten auf der Spur ist.

geplanter Teilchenbeschleuniger in China 3020 Millionen US-Dollar geschätzte Baukosten Zulassungen stehen noch aus

Europäische Spallationsquelle (ESS) 2260 Millionen US-Dollar veranschlagte Baukosten Grundsteinlegung 2014

Japan

148389 Millionen US-Dollar 2011

62 

Eines der größten noch ungelösten wissenschaft­ lichen Rätsel ist, wie in unserem Kopf Bewusstsein entsteht. Mehrere große, finanziell gut ausgestattete Vorhaben wie das europäische Human-BrainProjekt und die BRAIN-Initiative in den USA versuchen grundlegende Werkzeuge zu entwickeln, um Forscher bei der Beantwortung dieser Frage und der Heilung von Gehirnkrankheiten zu unterstützen.

Teilchenbeschleuniger Sie sind teuer, riesig und für Physiker unverzichtbar: Es gibt keine Möglich­ keit, bestimmte Theorien zu testen, ohne die unmittelbar auf den Urknall folgenden Bedingungen nachzu­ stellen. Der 27 Kilometer lange LHC in der Nähe von Genf ist derzeit der weltweit größte. China plant Südjedoch schon einen korea Teilchenbeschleuniger von ungefähr der 58 380 Millionen doppelten Größe. US-Dollar

2011

Deutschland

100248 Millionen US-Dollar 2012 SPEK TRUM DER WISSENSCHAF T · APRIL 2016

Italien

Brasilien

26 321 Millionen US-Dollar 2012

27 430 Millionen US-Dollar 2011

Indonesien 795 Millionen US-Dollar 2009

Kanada

24 801 Millionen US-Dollar 2012

Indien

36 196 Millionen US-Dollar 2011

Südfrika 3986 Millionen US-Dollar 2010

Saudi-Arabien 503 Millionen 2009

Internationale Raumstation (ISS)

Mexiko

etwa 140 000 Millionen US-Dollar einschließlich Entwicklung, Montage und laufenden Kosten für 10 Jahre Start des ersten Abschnitts 1998

Australien

20 469 Millionen US-Dollar 2010

Russland

37854 Millionen US-Dollar 2012

Bemannte Raumfahrt

Türkei

11 302 Millionen US-Dollar 2011

Pluto-Mission »New Horizons«

Astronauten in den Weltraum zu befördern – und wie im Fall der ISS einen längeren Aufenthalt dort zu ermöglichen –, war eines der kosten- und arbeitsintensivsten Projekte in der Geschichte der Wissenschaft. Im Vergleich dazu ist der Einsatz von Robotersonden wie dem Mars Science Laboratory Peanuts.

700 Millionen US-Dollar Entwicklung der Raumsonde und ihrer Instrumente, Trägerrakete, Missionsdurchführung, Datenanalyse und Öffentlichkeitsarbeit Start 2006

Apollo-Programm

Großbritannien

104 270 Millionen US-Dollar gesamte Haushaltsmittel 1960 –1973

Riesenteleskope

39 110 Millionen US-Dollar 2012

Die derzeit größten in Entwicklung befind­ lichen Teleskope, insbesondere das fast 8 Milliarden US-Dollar teure James-Webb-Welt­ raumteleskop, konkurrieren bezüglich Kosten und Anspruch mit Teilchenbeschleunigern.

Mars-Mission »Mars Science Laboratory«

ALMA

1430 Millionen US-Dollar gesamte Baukosten 2013

Frankreich

54 680 Millionen US-Dollar 2012

ITER

LIGO

19660 Millionen US-Dollar geschätzte Baukosten Zieltermin für die Fertigstellung: 2027

620 Millionen US-Dollar Investitionen bis 2015

James Webb Weltraumteleskop

2650 Millionen US-Dollar Gesamtkosten Start 2011

7998 Millionen US-Dollar Kosten der NASA für Bau, Start und Beauftragung anvisierter Starttermin: 2018

Energie

Ernüchternder Vergleich

Das größte Problem der Menschheit: sich mit genügend Energie zu versorgen, ohne den Planeten zu zerstören. Es ist dringend genug, um enorme Mammutaufgaben wie ITER zu rechtfertigen, ein Gemeinschaftsprojekt von China, der Europäischen Union, Indien, Japan, Südkorea, Russland und den USA. Nach seiner Fertigstellung wird ITER der größte Kernfusionsreaktor sein, der jemals gebaut wurde.

Neben Militärbudgets und Verbraucherausgaben nehmen sich die für die Wissenschaft bereitgestellten Summen geradezu kümmerlich aus. So klingen beispielsweise die 2,65 Milliarden US-Dollar für das »Mars Science Laboratory« nach viel Geld – und das ist es auch –, aber es ist weniger, als der Hollywoodfilm »Avatar« weltweit im Kino einspielte. Den vielleicht dramatischsten Vergleichswert liefert die F-35 Lightning II: Die Entwicklung des getarnten Kampfflugzeugs der fünften Generation kostete etwa 391 Milliarden USDollar.

Avatar

2788 Millionen US-Dollar Brutto-Einspielergebnis weltweit veröffentlicht 2009

alkoholische Getränke

8058 Millionen US-Dollar 2011

174314 Millionen US-Dollar Ausgaben für Alkohol allein in den USA im Jahr 2013

F-35 Kampfflugzeug

391100 Millionen US-Dollar Kosten des Programms für insgesamt 2457 Flugzeuge bis zum 31.12.2014

GRAFIK: JEN CHRISTIANSEN, NACH: UNESCO INSTITUTE FOR STATISTICS, WWW.UIS.UNESCO.ORG (AUSGABEN FÜR FORSCHUNG UND ENTWICKLUNG NACH LAND);  STINE, D.D.: THE MANHATTAN PROJECT, THE APOLLO PROGRAM, AND FEDERAL ENERGY TECHNOLOGY R&D PROGRAMS: A COMPARATIVE ANALYSIS. CONGRESSIONAL RESEARCH SERVICE REPORT FOR CONGRESS, 2009, WWW.FAS.ORG/SGP/CRS/MISC/RL34645.PDF (MANHATTAN PROJEKT);  ORLOFF, R.W.: APOLLO BY THE NUMBERS: A STATISTICAL REFERENCE. NASA, UPDATED SEPTEMBER 2005, HISTORY.NASA.GOV/SP-4029/SP-4029.HTM (APOLLO-PROGRAMM);  EUROPEAN SPACE AGENCY (INTERNATIONALE RAUMSTATION ISS);  NATIONAL HUMAN GENOME RESEARCH INSTITUTE, WWW.GENOME.GOV (HUMANGENOMPROJEKT);  UK TO BECOME WORLD NUMBER ONE IN DNA TESTING (...), 2014, WWW.GENOMICSENGLAND. CO.UK (100000 GENOME PROJEKT);  THE HUMAN BRAIN PROJECT: A REPORT TO THE EUROPEAN COMMISSION. HBP-PS CONSORTIUM, LAUSANNE, 2012 (HUMAN-BRAIN-PROJEKT);  THE WHITE HOUSE BRAIN INITIATIVE, WWW.WHITEHOUSE.GOV/BRAIN (BRAIN-INITIATIVE);  LHC: THE GUIDE. CERN 2009 (LARGE HADRON COLLIDER);  FAQ FUNDING AND COSTS, EUROPEANSPALLATIONSOURCE.SE (EUROPÄISCHE SPALLATIONSQUELLE ESS);  GIBNEY, E.: CHINA PLANS SUPER COLLIDER. IN: NATURE 511, S. 394-395, 2014;  ESO: ALMA INAUGURATION HERALDS NEW ERA OF DISCOVERY, 2013, WWW.ESO.ORG/PUBLIC/NEWS/ESO1312 (ALMA); ITER, WWW.ITER.ORG (ITER);  NASA (JAMES WEBB WELTRAUMTELESKOP, NEW HORIZONS, MARS SCIENCE LABORATORY);  U.S. DEPARTMENT OF DEFENSE: DEPARTMENT OF DEFENSE SELECTED ACQUISITION REPORTS (SARS) (AS OF DECEMBER 31, 2014), 2015 (F-35 KAMPFFLUGZEUG);  BOXOFFICEMOJO.COM (AVATAR);  U.S. DEPARTMENT OF AGRICULTURE, ECONOMIC RESEARCH SERVICE, WWW.ERS.USDA.GOV/DATA-PRODUCTS/FOOD-EXPENDITURES.ASPX (ALKOHOLISCHE GETRÄNKE)

WWW.SPEK TRUM .DE

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