The analysis of transport properties stability in molecular dynamics simulations

Chen Jun; Shi Lin; Wang Nan; Bi Sheng-Shan

doi:10.7498/aps.60.126601

Abstract

The Green-Kubo time correlation function is used to predict fluid argon transport properties, such as diffusion coefficient, viscosity and thermal conductivity, through molecular dynamics simulations. The results show that the transport characteristics, especially the viscosity and thermal conductivity, fluctuate intensely during the simulations. The collective stress tensor is separated into two parts, one is due to the kinetic energy and the other is due to the pair virial function, and the collective heat flux vector is contributed from the kinetic energy, the intermolecular potential and the pair virial function. The results show that the transport characteristics, especially the viscosity and the thermal conductivity, fluctuate intensely during the simulations. The most important contribution to the viscosity and the thermal conductivity is from the autocorrelation of the virial term. The calculations indicate that a more compatible integration time step method is needed to reduce instabilities when the Green-Kubo time correlation is used to calculate the fluid transport parameters. Other factors which influence the stability are also discussed in the paper.

Keywords:

Authors and contacts

1.
Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Thermal Engineering, Tsinghua University, Beijing 100084, China;
2.
Key Laboratory of Thermal Fluid Science and Engineering of Ministry of Education, Xi’an Jiaotong University, Xi’an 710049, China

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Cited By

[1]	Kubo R 1958 J. Phys. Soc. Jpn. 12 570
[2]
[3]	Callen H B, Greene R F 1952 Phys. Rev. 83 702
[4]
[5]	Allen M P, Tildesley D J 1987 Computer Simulation of Liquids (Oxford: Clarendon Press)
[6]	Castai G, Ford J, Vivaldi F, Vissher W M 1984 Phys. Rev. Lett. 52 1861
[7]
[8]
[9]	Poetzsch R H, Bettger H 1994 Phys. Rev. B 50 15757
[10]
[11]	Schelling P K, Phillpot S R, Keblinski P 2002 Phys. Rev. B 65 144306
[12]	Li J, Porter L, Yip S 1998 J. Nucl. Mater. 255 139
[13]
[14]	Che J, Cagin T, Deng W, Goddard W A 2000 J. Chem. Phys. 113 6888
[15]
[16]	Bao W X, Zhu C C 2006 Acta Phys. Sin. 55 3552 (in Chinese) [保文星、朱长纯 2006 物理学报 55 3552]
[17]
[18]	Ma W G, Wang H D, Zhang X, Takahashi K 2009 Chin. Phys. B 18 2035
[19]
[20]	Hou Q W, Cao B Y, Guo Z Y 2009 Acta Phys. Sin. 58 7809 (in Chinese) [侯泉文、曹炳阳、过增元 2009 物理学报 58 7809]
[21]
[22]
[23]	Nieto-Draghi C, Avalos J B 2003 Mol. Phys. 101 2303
[24]
[25]	Wu G Q, Kong X R, Sun Z W, Wang Y H 2006 Acta Phys. Sin. 55 1 (in Chinese) [吴国强、孔宪仁、孙兆伟、王亚辉 2006 物理学报 55 1]
[26]
[27]	Wang H F, Chu W G, Guo Y J, Jin H 2010 Chin. Phys. B 19 076501
[28]
[29]	Terao T, Mller-Plathe F 2005 J. Chem. Phys. 122 081103
[30]
[31]	Li H, Tang X F, Cao W Q, Zhang Q J 2009 Chin. Phys. B 18 287
[32]	Ungerer P, Nieto-Draghi C, Rousseau B, Ahunbay G, Lachet V 2007 J. Mol. Liq. 134 71
[33]
[34]	Eapen J, Li J, Yip S 2007 Phys. Rev. E 76 062501
[35]
[36]
[37]	Eapen J, Li J, Yip S 2007 Phys. Rev. Lett. 98 028302
[38]
[39]	Sarkar S, Selvam R P 2007 J. Appl. Phys. 102 074302
[40]
[41]	Marechal G, Ryckaert J P 1983 Chem. Phys. Lett. 101 548
[42]
[43]	Schoen M, Hoheisel C 1985 Mol. Phys. 56 563
[44]	Vogelsan R, Hoheisel C, Ciccotti G 1987 J. Chem. Phys. 86 6371
[45]
[46]	Davis P J, Evans D J 1995 J. Chem. Phys. 103 4261
[47]
[48]
[49]	McGaughey A J H, Kaviany M 2004 Int. J. Heat Mass Transfer 47 1799
[50]	Mahajan S S, Subbarayan G, Sammakia B G 2007 Phys. Rev. E 76 056701
[51]
[52]
[53]	Kurosaki K, Yano K, Yamada K, Uno M, Yamanaka S 2000 J. Alloys Compd. 311 305
[54]	Andrade J D, Stassen H 2004 J. Mol. Liq. 110 169
[55]
[56]
[57]	Kawamura T, Kangawa Y, Kakimoto K 2007 J. Cryst. Growth 298 251
[58]	Liu J F 2005 Ph. D. Dissertation (Chongqing: Chongqing University) (in Chinese) [刘娟芳 2005 博士学位论文 (重庆: 重庆大学)]
[59]
[60]	Mclinden M O, Klein S A, Lemmon E W, Peskin A P 2006 NIST Thermodynamic Properties of Refrigerants and Refrigerants Mixtures Database (Boulder: NIST Ste. Ref. Database Gaithersburg)
[61]

Catalog

Vol. 60, Issue 12 - 2011-06-20

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