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

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.

Keywords: self-diffusion coefficient non-equilibrium molecular dynamic simulation Lennard-Jones fluid critical dynamics

Received: 09 December 2010
Revised: 26 April 2011
Accepted manuscript online:

PACS:	66.10.-x	(Diffusion and ionic conduction in liquids)
	82.20.Wt	(Computational modeling; simulation)

Fund: 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).

Cite this article:

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 2011 Chin. Phys. B 20 106601

[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

[1]	Anisotropic self-diffusion of fluorinated poly(methacrylate) in metal-organic frameworks assessed with molecular dynamics simulation Tao Lu(鲁桃), Biao Xu(徐彪), Fei-Hong Ye(叶飞宏), Xin-Hui Zhou(周馨慧), Yun-Qing Lu(陆云清), Jin Wang(王瑾). Chin. Phys. B, 2017, 26(12): 123104.
[2]	Molecular dynamics simulation of self-diffusion coefficients for liquid metals Ju Yuan-Yuan (巨圆圆), Zhang Qing-Ming (张庆明), Gong Zi-Zheng (龚自正), Ji Guang-Fu (姬广富). Chin. Phys. B, 2013, 22(8): 083101.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

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

Cite this article:

Online attention