A Molecular Dynamics Approach to Studying Bulk Condensation in Supersaturated Argon Vapor
DOI:
https://doi.org/10.24160/1993-6982-2026-4-118-125Keywords:
molecular dynamics methods, supersaturated vapor, homogeneous nucleation, two-phase systems, cluster formationAbstract
The article presents the results of molecular dynamics simulation of a homogeneous nucleation process taking as an example the problem of supersaturated argon vapor relaxation to an equilibrium state. The simulation results have shown the existence of small-size clusters in a system with an initial supersaturation ratio close to unity. The results have also demonstrated that the system tends to reach an equilibrium state through the formation of clusters.
References
1. Amer O., Boukhanouf R., Ibrahim H.G. A Review of Evaporative Cooling Technologies // Intern. J. Environmental Sci. and Development. 2015. V. 6(2). Pp. 111—117.
2. Labuntsov D.A., Kryukov A.P. Analysis of Intensive Evaporation and Condensation // Intern. J. Heat and Mass Transfer. 1979. V. 22(7). Pp. 989—1002.
3. Volmer M., Weber A. Keimbildung in Ubersättigten Gebilden // Zeitschrift für Physikalische Chemie. 1926. V. 119U(1). Pp. 277—301.
4. Farkas L. Keimbildungsgeschwindigkeit in Übersättigten Dämpfen // Zeitschrift für Physikalische Chemie. 1927. V. 125U(1). Pp. 236—242.
5. Becker R., Döring W. Kinetische Behandlung der Keimbildung in Übersättigten Dämpfen // Annalen der Physik. 1935. V. 416(8). Pp. 719—752.
6. Zeldovich J.B. Theory of the Formation of a New Phase, Cavitation // J. Experimental and Theoretical Phys. 1942. V. 12(11—12). Pp. 525—528.
7. Зельдович Я.Б. Избранные труды. Химическая физика и гидродинамика. М.: Наука, 1984.
8. Френкель Я.И. Кинетическая теория жидкостей. Л.: Наука, 1975.
9. Hulburt H.M., Katz S. Some Problems in Particle Technology: a Statistical Mechanical Formulation // Chem. Eng. Sci. 1964. V. 19(8). Pp. 555—574.
10. Стернин Л.Е. Основы газодинамики двухфазных течений в соплах. М.: Машиностроение, 1974.
11. Frenklach M., Harris S.J. Aerosol Dynamics Modeling Using the Method of Moments // J. Colloid and Interface Sci. 1987. V. 118(1). Pp. 252—261.
12. Kortsensteyn N.M., Samuilov E.V., Yastrebov A.K. About Use of a Method of Direct Numerical Solution for Simulation of Bulk Condensation of Supersaturated Vapor // Intern. J. Heat and Mass Transfer. 2009. V. 52(3—4). Pp. 548—556.
13. Ždímal V., Brus D. Homogeneous Nucleation Rate in Supersaturated Water Vapor // Nucleation and Atmospheric Aerosols. Dordrecht: Springer, 2007. Pp. 134—138.
14. Жуховицкий Д.И. Теория гомогенной нуклеации с поправкой на размер кластеров // Теплофизика высоких температур. 1994. Т. 32. № 2. С. 261—266.
15. Фисенко С.П. Микроструктура поля пересыщения при гомогенной нуклеации в парогазовой смеси // Журнал технической физики. 2013. Т. 83. № 5. С. 35—40.
16. Girshick S.L., Chiu C.-P. Kinetic Nucleation Theory: a New Expression for the Rate of Homogeneous Nucleation from an Ideal Supersaturated Vapor // J. Chem. Phys. 1990. V. 93(2). Pp. 1273—1277.
17. Girshick S.L. Comment on: «Self‐consistency Correction to Homogeneous Nucleation Theory» // J. Chem. Phys. 1991. V. 94(1). Pp. 826—827.
18. Bian J. e. a. Homogeneous Nucleation and Condensation Mechanism of Methane Gas: a Molecular Simulation Perspective // Energy. 2022. V. 249. P. 123610.
19. Oxtoby D.W. Homogeneous Nucleation: Theory and Experiment // J. Phys.: Condensed Matter. 1992. V. 4(38). P. 7627—7650.
20. Kalikmanov V.I. Classical Nucleation Theory // Nucleation Theory. Dordrecht: Springer, 2013. Pp. 17—41.
21. Anisimov M.P. Nucleation: Theory and Experiment // Russian Chem. Rev. 2003. V. 72(7). P. 591—628.
22. Левашов В.Ю., Майоров В.О., Крюков А.П. Влияние гомогенной нуклеации на параметры пара вблизи поверхности испарения: упрощенный подход // Письма в Журнал технической физики. 2022. Т. 48. № 21. С. 6—9.
23. Левашов В.Ю., Майоров В.О., Крюков А.П. Изменение величины испарительного потока в результате объемной конденсации пара вблизи межфазной поверхности // Письма в Журнал технической физики. 2023. Т. 49. № 10. С. 9—12.
24. Levashov V.Yu., Kryukov A.P., Shishkova I.N. Influence of Homogeneous Nucleation on the Intensity of Evaporation/Condensation Processes // Colloid J. 2024. V. 86(2). Pp. 232—240.
25. Bykov N.Yu., Gorbachev Yu.E. Mathematical Models of Water Nucleation Process for the Direct Simulation Monte Carlo Method // Appl. Math. and Computation. 2017. V. 296. Pp. 215—232.
26. Быков Н.Ю. Об образовании малых кластеров в свободно-расширяющейся струе водяного пара // Известия Российской академии наук. Механика жидкости и газа. 2018. № 3. С. 98—107.
27. Rapaport D.C. The Art of Molecular Dynamics Simulation. Cambridge: Cambridge University Press, 2004.
28. Zhakhovsky V. e. a. A New Dynamical Domain Decomposition Method for Parallel Molecular Dynamics Simulation // Proc. IEEE Intern. Symp. Cluster Computing and Grid. Cardiff, 2005. V. 2. Pp. 848—854.
29. Egorova M.S., Dyachkov S.A., Parshikov A.N., Zhakhovsky V.V. Parallel SPH Modeling Using Dynamic Domain Decomposition and Load Balancing Displacement of Voronoi Subdomains // Computer Phys. Communications. 2019. V. 234. Pp. 112—125.
30. Zhakhovsky V.V., Zybin S.V., Nishihara K., Anisimov S.I. Shock Wave Structure in Lennard-Jones Crystal via Molecular Dynamics // Phys. Rev. Lett. 1999. V. 83(6). Pp. 1175—1178.
31. Zhakhovsky V.V. e. a. Mass and Heat Transfer Between Evaporation and Condensation Surfaces: Atomistic Simulation and Solution of Boltzmann Kinetic Equation // Proc. National Academy of Sci. 2019. V. 116(37). Pp. 18209—18217.
32. Band W. Dissociation Treatment of Condensing Systems // J. Chem. Phys. 1939. V. 7(5). Pp. 324—326.
33. Reiss H., Katz J.L., Cohen E.R. Translation–rotation Paradox in the Theory of Nucleation // J. Chem. Phys. 1968. V. 48(12). Pp. 5553—5560.
34. Abraham F.F. Monte Carlo Simulation of Physical Clusters of Water Molecules // J. Chem. Phys. 1974. V. 61(3). Pp. 1221—1225.
35. Sator N. Clusters in Simple Fluids // Phys. Rep. 2003. V. 376(1). Pp. 1—39.
36. Stillinger F.H., Rigorous Jr. Basis of the Frenkel‐band Theory of Association Equilibrium // J. Chem. Phys. 1963. V. 38(7). Pp. 1486—1494.
37. Ten Wolde P.R., Frenkel D. Computer Simulation Study of Gas–liquid Nucleation in a Lennard-Jones System // J. Chem. Phys. 1998. V. 109(22). Pp. 9901—9918.
38. Wedekind J., Reguera D. What is the Best Definition of a Liquid Cluster at the Molecular Scale? // J. Chem. Phys. 2007. V. 127(15). P. 154516.
39. Yasuoka K., Matsumoto M. Molecular Dynamics of Homogeneous Nucleation in the Vapor Phase. I. Lennard-Jones Fluid // J. Chem. Phys. 1998. V. 109(19). Pp. 8451—8462.
40. Harris S.A., Ford I.J. A Dynamical Definition of Quasibound Molecular Clusters // J. Chem. Phys. 2003. V. 118(20). Pp. 9216—9223
---
Для цитирования: Левашов В.Ю., Терешкин В.С. Молекулярно-динамический подход к исследованию процесса объемной конденсации в пересыщенном паре аргона // Вестник МЭИ. 2026. № 4. С. 118—125. DOI: 10.24160/1993-6982-2026-4-118-125
---
Конфликт интересов: авторы заявляют об отсутствии конфликта интересов
#
1. Amer O., Boukhanouf R., Ibrahim H.G. A Review of Evaporative Cooling Technologies. Intern. J. Environmental Sci. and Development. 2015;6(2):111—117.
2. Labuntsov D.A., Kryukov A.P. Analysis of Intensive Evaporation and Condensation. Intern. J. Heat and Mass Transfer. 1979;22(7):989—1002.
3. Volmer M., Weber A. Keimbildung in Ubersättigten Gebilden. Zeitschrift für Physikalische Chemie. 1926;119U(1):277—301.
4. Farkas L. Keimbildungsgeschwindigkeit in Übersättigten Dämpfen. Zeitschrift für Physikalische Chemie. 1927;125U(1):236—242.
5. Becker R., Döring W. Kinetische Behandlung der Keimbildung in Übersättigten Dämpfen. Annalen der Physik. 1935;416(8):719—752.
6. Zeldovich J.B. Theory of the Formation of a New Phase, Cavitation. J. Experimental and Theoretical Phys. 1942;12(11—12):525—528.
7. Zel'dovich Ya.B. Izbrannye Trudy. Himicheskaya Fizika i Gidrodinamika. M.: Nauka, 1984. (in Russian).
8. Frenkel' Ya.I. Kineticheskaya Teoriya Zhidkostey. L.: Nauka, 1975. (in Russian).
9. Hulburt H.M., Katz S. Some Problems in Particle Technology: a Statistical Mechanical Formulation. Chem. Eng. Sci. 1964;19(8):555—574.
10. Sternin L.E. Osnovy Gazodinamiki Dvuhfaznyh Techeniy v Soplah. M.: Mashinostroenie, 1974. (in Russian).
11. Frenklach M., Harris S.J. Aerosol Dynamics Modeling Using the Method of Moments. J. Colloid and Interface Sci. 1987;118(1):252—261.
12. Kortsensteyn N.M., Samuilov E.V., Yastrebov A.K. About Use of a Method of Direct Numerical Solution for Simulation of Bulk Condensation of Supersaturated Vapor. Intern. J. Heat and Mass Transfer. 2009;52(3—4):548—556.
13. Ždímal V., Brus D. Homogeneous Nucleation Rate in Supersaturated Water Vapor. Nucleation and Atmospheric Aerosols. Dordrecht: Springer, 2007:134—138.
14. Zhuhovitskiy D.I. Teoriya Gomogennoy Nukleatsii s Popravkoy na Razmer Klasterov. Teplofizika Vysokih Temperatur. 1994;32(2):261—266. (in Russian).
15. Fisenko S.P. Mikrostruktura Polya Peresyshcheniya pri Gomogennoy Nukleatsii v Parogazovoy Smesi. Zhurnal Tekhnicheskoy Fiziki. 2013;83(5):35—40. (in Russian).
16. Girshick S.L., Chiu C.-P. Kinetic Nucleation Theory: a New Expression for the Rate of Homogeneous Nucleation from an Ideal Supersaturated Vapor. J. Chem. Phys. 1990;93(2):1273—1277.
17. Girshick S.L. Comment on: «Self‐consistency Correction to Homogeneous Nucleation Theory». J. Chem. Phys. 1991;94(1):826—827.
18. Bian J. e. a. Homogeneous Nucleation and Condensation Mechanism of Methane Gas: a Molecular Simulation Perspective. Energy. 2022;249:123610.
19. Oxtoby D.W. Homogeneous Nucleation: Theory and Experiment. J. Phys.: Condensed Matter. 1992;4(38):7627—7650.
20. Kalikmanov V.I. Classical Nucleation Theory. Nucleation Theory. Dordrecht: Springer, 2013:17—41.
21. Anisimov M.P. Nucleation: Theory and Experiment. Russian Chem. Rev. 2003;72(7):591—628.
22. Levashov V.Yu., Mayorov V.O., Kryukov A.P. Vliyanie Gomogennoy Nukleatsii na Parametry Para Vblizi Poverhnosti Ispareniya: Uproshchennyy Podhod. Pis'ma v Zhurnal Tekhnicheskoy Fiziki. 2022;48(21):6—9. (in Russian).
23. Levashov V.Yu., Mayorov V.O., Kryukov A.P. Izmenenie Velichiny Isparitel'nogo Potoka v Rezul'tate Ob'emnoy Kondensatsii Para Vblizi Mezhfaznoy Poverhnosti. Pis'ma v Zhurnal Tekhnicheskoy Fiziki. 2023;49(10):9—12. (in Russian).
24. Levashov V.Yu., Kryukov A.P., Shishkova I.N. Influence of Homogeneous Nucleation on the Intensity of Evaporation/Condensation Processes. Colloid J. 2024;86(2):232—240.
25. Bykov N.Yu., Gorbachev Yu.E. Mathematical Models of Water Nucleation Process for the Direct Simulation Monte Carlo Method. Appl. Math. and Computation. 2017;296:215—232.
26. Bykov N.Yu. Ob Obrazovanii Malyh Klasterov v Svobodno-rasshiryayushcheysya Strue Vodyanogo Para. Izvestiya Rossiyskoy Akademii Nauk. Mekhanika Zhidkosti i Gaza. 2018;3:98—107. (in Russian).
27. Rapaport D.C. The Art of Molecular Dynamics Simulation. Cambridge: Cambridge University Press, 2004.
28. Zhakhovsky V. e. a. A New Dynamical Domain Decomposition Method for Parallel Molecular Dynamics Simulation. Proc. IEEE Intern. Symp. Cluster Computing and Grid. Cardiff, 2005;2:848—854.
29. Egorova M.S., Dyachkov S.A., Parshikov A.N., Zhakhovsky V.V. Parallel SPH Modeling Using Dynamic Domain Decomposition and Load Balancing Displacement of Voronoi Subdomains. Computer Phys. Communications. 2019;234:112—125.
30. Zhakhovsky V.V., Zybin S.V., Nishihara K., Anisimov S.I. Shock Wave Structure in Lennard-Jones Crystal via Molecular Dynamics. Phys. Rev. Lett. 1999;83(6):1175—1178.
31. Zhakhovsky V.V. e. a. Mass and Heat Transfer Between Evaporation and Condensation Surfaces: Atomistic Simulation and Solution of Boltzmann Kinetic Equation. Proc. National Academy of Sci. 2019;116(37):18209—18217.
32. Band W. Dissociation Treatment of Condensing Systems. J. Chem. Phys. 1939;7(5):324—326.
33. Reiss H., Katz J.L., Cohen E.R. Translation–rotation Paradox in the Theory of Nucleation. J. Chem. Phys. 1968;48(12):5553—5560.
34. Abraham F.F. Monte Carlo Simulation of Physical Clusters of Water Molecules. J. Chem. Phys. 1974;61(3):1221—1225.
35. Sator N. Clusters in Simple Fluids. Phys. Rep. 2003;376(1):1—39.
36. Stillinger F.H., Rigorous Jr. Basis of the Frenkel‐band Theory of Association Equilibrium. J. Chem. Phys. 1963;38(7):1486—1494.
37. Ten Wolde P.R., Frenkel D. Computer Simulation Study of Gas–liquid Nucleation in a Lennard-Jones System. J. Chem. Phys. 1998;109(22):9901—9918.
38. Wedekind J., Reguera D. What is the Best Definition of a Liquid Cluster at the Molecular Scale? J. Chem. Phys. 2007;127(15):154516.
39. Yasuoka K., Matsumoto M. Molecular Dynamics of Homogeneous Nucleation in the Vapor Phase. I. Lennard-Jones Fluid. J. Chem. Phys. 1998;109(19):8451—8462.
40. Harris S.A., Ford I.J. A Dynamical Definition of Quasibound Molecular Clusters. J. Chem. Phys. 2003;118(20):9216—9223
---
For citation: Levashov V.Yu., Tereshkin V.S. A Molecular Dynamics Approach to Studying Bulk Condensation in Supersaturated Argon Vapor. Bulletin of MPEI. 2026;4:118—125. (in Russian). DOI: 10.24160/1993-6982-2026-4-118-125
---
Conflict of interests: the authors declare no conflict of interest
