A nonequilibrium molecular dynamics method for thermal conductivities based on thermal noise

Journal of Chemical Physics

Volumn 122, Issue 8, 2005, Pages

  Terao, Takamichi ^a   Müller Plathe, Florian ^a  

^a JACOBS UNIVERSITY BREMEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY FLUXES; HEAT SOURCES; INTEGRATION ERRORS; NONEQUILIBRIUM MOLECULAR DYNAMICS (NEMD) METHOD;

ALGORITHMS; ERROR ANALYSIS; HEAT SINKS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; THERMAL NOISE;

THERMAL CONDUCTIVITY;

EID: 22944456188     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1858858     Document Type: Article

References (11)

1. D.J. Evans and G.P. Morriss, Statistical Mechanics of Nonequilibrium Liquids (Academic, London, 1990).
2. F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997).
3. M. Zhang, E. Lussetti, L.E. S. de Souza, and F. Müller-Plathe, J. Phys. Chem. B (to be published).
4. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. Di Nola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
5. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
6. F. Müller-Plathe, Comput. Phys. Commun. 78, 77 (1993).
7. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
8. Handbook of Chemistry and Physics, 82nd ed., edited by, D. R. Lide, (CRC, Boca Raton, 2001).
9. R. Vogelsang, C. Hoheisel, G. V. Paolini, and G. Ciccotti, Phys. Rev. A 36, 3964 (1987).
10. B. Hafskjold, T. Ikeshoji, and S. K. Ratkje, Mol. Phys. 80, 1389 (1993).
11. F. Müller-Plathe and P. Bordat, in Novel Methods in Soft Matter Simulations, Lecture Notes in Physics, edited by, M. Karttunen, I. Vattulainen, and, A. Lukkarinen, (Springer, Heidelberg, 2004), Vol. 640, pp. 310-326.