Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard–Jones fluids by non-equilibrium molecular dynamic simulation

doi:10.1088/1674-1056/20/10/106601

中国物理B ›› 2011, Vol. 20 ›› Issue (10): 106601-106601.doi: 10.1088/1674-1056/20/10/106601

Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard–Jones fluids by non-equilibrium molecular dynamic simulation

Ahmed Asad, 吴江涛

State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an 710049, China

收稿日期:2010-12-09 修回日期:2011-04-26 出版日期:2011-10-15 发布日期:2011-10-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51076128) and the National High Technology Research and Development Program of China (Grant No. 2009AA05Z107).

Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard–Jones fluids by non-equilibrium molecular dynamic simulation

Ahmed Asad and Wu Jiang-Tao(吴江涛)^†

State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an 710049, China

Received:2010-12-09 Revised:2011-04-26 Online:2011-10-15 Published:2011-10-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51076128) and the National High Technology Research and Development Program of China (Grant No. 2009AA05Z107).

摘要/Abstract

摘要： We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard-Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ^* = ρσ³ = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T^* = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N^-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of α < 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations from the literature.

关键词: self-diffusion coefficient, non-equilibrium molecular dynamic simulation, Lennard-Jones fluid, critical dynamics

Abstract: We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard-Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ^* = ρσ³ = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T^* = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N^-$\alpha$, where $\alpha$ is an adjustable parameter and N is the number of particles. It is observed that the values of α < 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations from the literature.

Key words: self-diffusion coefficient, non-equilibrium molecular dynamic simulation, Lennard-Jones fluid, critical dynamics

中图分类号: (Diffusion and ionic conduction in liquids)

66.10.-x

82.20.Wt (Computational modeling; simulation)

Ahmed Asad, 吴江涛. Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard–Jones fluids by non-equilibrium molecular dynamic simulation[J]. 中国物理B, 2011, 20(10): 106601-106601.

Ahmed Asad and Wu Jiang-Tao(吴江涛) . Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard–Jones fluids by non-equilibrium molecular dynamic simulation[J]. Chin. Phys. B, 2011, 20(10): 106601-106601.

参考文献 43

[1]	Allen M P and Tildesley D J 1990 Computer Simulation of Liquids (Oxford: Clarendon Press) p. 57
[2]	Dünweg B and Kremer K 1991 Phys. Rev. Lett. 66 2996
[3]	Dünweg B and Kremer K 1993 J. Chem. Phys. 99 6983
[4]	Yeh I C and Hummer G 2004 J. Phys. Chem. B 108 15873
[5]	Smith P E and van Gunsteren W F 1994 J. Mol. Biol. 236 629
[6]	Debendetti P G and Reid R C 1986 AIChE J. 32 2034
[7]	Boon J P and Yip S 1980 Molecular Hydrodynamics (New York: McGraw-Hill) pp. 105-144
[8]	Kataoka Y and Fujita M 1995 Bull. Chem. Soc. Jpn. 68 152
[9]	Mecke M, Müller A, Winkelmann J, Vrabec J, Fischer J, Span R and Wagner W 1996 Int. J. Thermophys. 17 391
[10]	Michels J P J and Trappeniers N J 1975 Chem. Phys. Lett. 33 195
[11]	Evans D J 1981 Phys. Rev. A 23 1988
[12]	Cummings P T and Varner T L J 1988 J. Chem. Phys. 89 6391
[13]	Kubo R 1966 Rep. Prog. Phys. 29 255
[14]	Zwanzig R 1965 Ann. Rev. Phys. Chem. 16 67
[15]	Landau L D and Lifshitz E M 1980 Statistical Physics 3rd edn. (New York: Pergamon) p. 171
[16]	Drozdov A N and Tucker S C 2001 J. Chem. Phys. 114 4912
[17]	Harris K R 1978 Physica A 93 593
[18]	Peereboom P W E, Luigies H and Prins K O 1989 Physica A 156 260
[19]	Qin Y and Eu B C 2009 J. Phys. Chem. B 113 4751
[20]	Fujimoto S and Yu Y X 2010 Chin. Phys. B 19 088701
[21]	Zhu R Z and Yan H 2011 Chin. Phys. B 20 016801
[22]	Wang H F, Chu W G, Guo Y J and Jin H 2010 Chin. Phys. B 19 076501
[23]	Michels J P J and Trappeniers N J 1978 Physica A 90 179
[24]	Michels J P J and Trappeniers N J 1985 Physica A 133 281
[25]	Heyes D M 1988 Phys. Rev. B 37 5677
[26]	Straub J E 1992 Mol. Phys. 76 373
[27]	Rowley R L and Painter M M 1997 Int. J. Thermophys. 18 1109
[28]	Castillo R, Garza C and Ramos S 1994 J. Phys. Chem. 98 4188
[29]	Alder B J, Gass D M and Wainwright T E 1970 J. Chem. Phys. 53 3813
[30]	Erpenbeck J J and Wood W W 1991 Phys. Rev. A 43 4254
[31]	Fushiki M 2003 Phys. Rev. E 68 021203
[32]	Mark P and Nilsson L J 2002 Comput. Chem. 23 1211
[33]	Ashurst W T and Hoover W G 1975 Theoretical Chemistry Advances and Perspectives Vol. 1 (New York: Academic Press) p. 159
[34]	Maddox M W, Goodyear G and Tucker S C 2000 J. Phys. Chem. B 104 6248
[35]	Maddox M W, Goodyear G and Tucker S C 2000 J. Phys. Chem. B 104 6266
[36]	Kolafa J, Labik S and Malijevsky' A 2005 Phys. Chem. Chem. Phys. 6 2335
[37]	Heyes D M, Cass J, Powles J G and Evans W A B 2007 J. Phys. Chem. B 111 1455
[38]	Miller T F and Manolopoulos D E 2005 J. Chem. Phys. 122 184503
[39]	Nuevo M J, Morales J J and Heyes D M 1997 Phys. Rev. E 55 4217
[40]	Nie C, Zhou Y H, Marlow W H and Hassan Y A 2008 J. Phys.: Condens. Matter 20 415105
[410]	van der Spoel D, van Maaren P J and Berendsen H J C 1998 J. Chem. Phys. 108 10220
[42]	Dunweg B and Kremer K 1993 J. Chem. Phys. 99 6983
[43]	Yeh I C and Hummer G 2004 J. Phys. Chem. B 108 15873

Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard–Jones fluids by non-equilibrium molecular dynamic simulation

Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard–Jones fluids by non-equilibrium molecular dynamic simulation

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 43

相关文章 2

Metrics

本文评价

推荐阅读 0

[1]	鲁桃, 徐彪, 叶飞宏, 周馨慧, 陆云清, 王瑾. Anisotropic self-diffusion of fluorinated poly(methacrylate) in metal-organic frameworks assessed with molecular dynamics simulation[J]. 中国物理B, 2017, 26(12): 123104-123104.
[2]	巨圆圆, 张庆明, 龚自正, 姬广富. Molecular dynamics simulation of self-diffusion coefficients for liquid metals[J]. 中国物理B, 2013, 22(8): 83101-083101.