메뉴 건너뛰기




Volumn 110, Issue 8, 1999, Pages 4047-4059

Fluid transport properties by equilibrium molecular dynamics. I. Methodology at extreme fluid states

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000912540     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478286     Document Type: Article
Times cited : (56)

References (38)
  • 11
    • 36849140266 scopus 로고
    • M. S. Green, J. Chem. Phys. 22, 398 (1954); R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957); P. J. Daivis and D. J. Evans, J. Chem. Phys. 100, 541 (1994).
    • (1954) J. Chem. Phys. , vol.22 , pp. 398
    • Green, M.S.1
  • 12
    • 12344271673 scopus 로고
    • M. S. Green, J. Chem. Phys. 22, 398 (1954); R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957); P. J. Daivis and D. J. Evans, J. Chem. Phys. 100, 541 (1994).
    • (1957) J. Phys. Soc. Jpn. , vol.12 , pp. 570
    • Kubo, R.1
  • 13
    • 36449008463 scopus 로고
    • M. S. Green, J. Chem. Phys. 22, 398 (1954); R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957); P. J. Daivis and D. J. Evans, J. Chem. Phys. 100, 541 (1994).
    • (1994) J. Chem. Phys. , vol.100 , pp. 541
    • Daivis, P.J.1    Evans, D.J.2
  • 15
    • 85034563061 scopus 로고    scopus 로고
    • note
    • Even using configurationally biased MC it is almost impossible to obtain convergence for long alkanes at very high densities.
  • 20
    • 85034560148 scopus 로고    scopus 로고
    • note
    • The expression (20) for the internal energy also shows that the torsion energy and intramolecular LJ interaction energy should be zero in the equilibrium configuration in order to compute a correct heat flux. We have not applied any correction to the intramolecular LJ energy and assume this effect to be small.
  • 27
    • 85034560412 scopus 로고    scopus 로고
    • note
    • We have not reported the thermal conductivities because the initial relaxation time is only 20 fs (see discussion in Sec. III C 5). The integrals of λ(t) for the different time steps are, however, all within ±2%.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.