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Volumn 103, Issue 25, 1999, Pages 5370-5379

Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of normal alkanes

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Indexed keywords


EID: 0000378037     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp990822m     Document Type: Article
Times cited : (275)

References (63)
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  • 32
    • 20544436041 scopus 로고
    • Burkert, U., Allinger, N. L., Eds.; ACS Monograph 77, American Chemical Society: Washington, DC
    • Allinger, N. L. Molecular Mechanics: Force Fields; Burkert, U., Allinger, N. L., Eds.; ACS Monograph 77, American Chemical Society: Washington, DC, 1982.
    • (1982) Molecular Mechanics: Force Fields
    • Allinger, N.L.1
  • 41
    • 0003819695 scopus 로고
    • Fraga, S., Klobukowski, M., Translation Eds.; Elsevier Science Publishers: Amsterdam
    • Kaplan, I. G. Theory of Molecular Interactions; Fraga, S., Klobukowski, M., Translation Eds.; Elsevier Science Publishers: Amsterdam, 1986.
    • (1986) Theory of Molecular Interactions
    • Kaplan, I.G.1
  • 56
    • 20544446508 scopus 로고    scopus 로고
    • note
    • The other bonded (bending) and intramolecular Lennard-Jones energies are very similar for coexisting vapor and liquid phases for longer n-alkanes, e.g., the bending energy for the vapor phase for n-octane at 400 K is 9.93 kJ/mol versus 9.92 kJ/mol for the liquid phase calculated using the TraPPE-EH force field, and the intramolecular Lennard-Jones energy for the vapor phase is -2.49 kJ/mol versus -2.45 kJ/mol for the liquid phase.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.