Generalization of the homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity to multibody potentials

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 80, Issue 4, 2009, Pages

  Mandadapu, Kranthi K ^a   Jones, Reese E ^b   Papadopoulos, Panayiotis ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR SYSTEMS; MULTI-BODY; NON EQUILIBRIUM; NONEQUILIBRIUM MOLECULAR DYNAMICS METHODS; PERTURBED FORMS; PHASE SPACES;

MOLECULAR DYNAMICS; PHASE SPACE METHODS; THERMAL CONDUCTIVITY; THERMOANALYSIS;

EQUATIONS OF MOTION;

EID: 70449113034     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.80.047702     Document Type: Article

References (21)

1. W. G. Hoover, Computational Statistical Mechanics (Elsevier, Amsterdam, 1991).
2. P. K. Schelling, S. R. Phillpot, and P. Keblinski, Phys. Rev. B 65, 144306 (2002). 10.1103/PhysRevB.65.144306
3. X. W. Zhou, S. Aubry, R. E. Jones, A. Greenstein, and P. K. Schelling, Phys. Rev. B 79, 115201 (2009). 10.1103/PhysRevB.79.115201
4. F. H. Stillinger and T. A. Weber, Phys. Rev. B 31, 5262 (1985). 10.1103/PhysRevB.31.5262
5. J. Tersoff, Phys. Rev. B 37, 6991 (1988). 10.1103/PhysRevB.37.6991
6. J. Tersoff, Phys. Rev. B 39, 5566 (1989). 10.1103/PhysRevB.39.5566
7. S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, Jr., and P. Weiner, J. Am. Chem. Soc. 106, 765 (1984). 10.1021/ja00315a051
8. A. D. MacKerell, J. Phys. Chem. B 102, 3586 (1998). 10.1021/jp973084f
9. S. J. Stuart, A. B. Tutein, and J. A. Harrison, J. Chem. Phys. 112, 6472 (2000). 10.1063/1.481208
10. A. D. Mistriotis, G. E. Froudakis, P. Vendras, and N. Flytzanis, Phys. Rev. B 47, 10648 (1993). 10.1103/PhysRevB.47.10648
11. D. J. Evans, Phys. Lett. A 91, 457 (1982). 10.1016/0375-9601(82)90748-4
12. P. Daivis and D. Evans, Mol. Phys. 81, 1289 (1994). 10.1080/ 00268979400100881
13. P. Daivis and D. Evans, Chem. Phys. 198, 25 (1995). 10.1016/0301-0104(95) 00087-5
14. A. Perronace, J.-M. Simon, B. Rousseau, and G. Ciccotti, Mol. Phys. 99, 1139 (2001). 10.1080/00268970110042839
15. K. K. Mandadapu, R. E. Jones, and P. Papadopoulos, J. Chem. Phys. 130, 204106 (2009). 10.1063/1.3141982
16. D. J. Evans and G. P. Morris, Statistical Mechanics of Non-equilibrium Liquids (Academic Press, New York, 1990).
17. D. J. Evans and B. L. Holian, J. Chem. Phys. 83, 4069 (1985). 10.1063/1.449071
18. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
19. J. H. Irving and J. G. Kirkwood, J. Chem. Phys. 18, 817 (1950). 10.1063/1.1747782
20. J. W. Martin, J. Phys. C 8, 2837 (1975). 10.1088/0022-3719/8/18/005
21. G. Marechal and J.-P. Ryckaert, Chem. Phys. Lett. 101, 548 (1983). 10.1016/0009-2614(83)87031-6