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Volumn 108, Issue 23, 1998, Pages 9905-9911

On the simulation of vapor-liquid equilibria for alkanes

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[No Author keywords available]

Indexed keywords


EID: 0000774014     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476429     Document Type: Article
Times cited : (419)

References (40)
  • 6
    • 0000921686 scopus 로고
    • B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995); J. I. Siepmann, S. Karaborni, and B. Smit, J. Am. Chem. Soc. 115, 6454 (1993); J. I. Siepmann, S. Karabomi, and B. Smit, Nature (London) 365, 330 (1993).
    • (1995) J. Chem. Phys. , vol.102 , pp. 2126
    • Smit, B.1    Karaborni, S.2    Siepmann, J.I.3
  • 7
    • 0000505848 scopus 로고
    • B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995); J. I. Siepmann, S. Karaborni, and B. Smit, J. Am. Chem. Soc. 115, 6454 (1993); J. I. Siepmann, S. Karabomi, and B. Smit, Nature (London) 365, 330 (1993).
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 6454
    • Siepmann, J.I.1    Karaborni, S.2    Smit, B.3
  • 8
    • 0027664554 scopus 로고
    • B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995); J. I. Siepmann, S. Karaborni, and B. Smit, J. Am. Chem. Soc. 115, 6454 (1993); J. I. Siepmann, S. Karabomi, and B. Smit, Nature (London) 365, 330 (1993).
    • (1993) Nature (London) , vol.365 , pp. 330
    • Siepmann, J.I.1    Karabomi, S.2    Smit, B.3
  • 16
    • 0001061046 scopus 로고    scopus 로고
    • M. G. Martin and J. I. Siepmann, J. Phys. Chem. B 102, 2569 (1998). This manuscript presents a new version of the TraPPE force field. Unfortunately, the manuscript (with revised force-field parameters) was received too late to include the new force field in our discussion.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 2569
    • Martin, M.G.1    Siepmann, J.I.2
  • 17
    • 85034282248 scopus 로고    scopus 로고
    • note
    • The obvious acronym sought for the force field proposed in this work would be NEDR, for "Nath, Escobedo, and de Pablo revised force field." However, transposing the last two letters results in an acronym that might be better associated with (some of) the authors of this work.
  • 20
    • 85034301035 scopus 로고    scopus 로고
    • note
    • Note that, strictly speaking, the standard tail correction expressions employed for simulation of simple fluids are not readily applicable to long, polymeric molecules. For simple fluids in the liquid phase, the radial distribution function g(r) becomes unity after a few molecular diameters; for polymeric molecules, however, a correlation hole effect causes the intermolecular radial distribution function to remain below unity over longer length scales. A standard tail correction expression is therefore only valid to the extent that the sum of intramolecular and intermolecular radial distribution functions is close to unity. Similarly, even for a very dilute vapor (for which the density is essentially zero and standard tail corrections would vanish), contributions to the energy arising from intramolecular interactions beyond the cutoff could represent a significant fraction of the "true" energy of the system and are not properly accounted for with a standard cutoff correction. In this work, however, we are only concerned with molecules of small-to-intermediate size. For simplicity, we have used a large cutoff (3.5 σ) and assumed that g(r)≈1 beyond the cutoff.
  • 25
    • 85034284400 scopus 로고    scopus 로고
    • note
    • Although the second virial coefficient only depends on the interactions between two molecules, three-body interactions between individual sites of such molecules are in effect.
  • 29
    • 3543141274 scopus 로고
    • Saturated liquid densities extrapolated from the correlation of Ref. 28 are indistinguishable from those based on the correlation of C. F. Spencer and R. P. Danner, J. Chem. Eng. Data 17, 236 (1972).
    • (1972) J. Chem. Eng. Data , vol.17 , pp. 236
    • Spencer, C.F.1    Danner, R.P.2
  • 38
    • 0003696878 scopus 로고
    • Vapor-Liquid Critical Properties
    • National Physical Laboratory, Teddington, United Kingdom, Feb.
    • D. Ambrose, "Vapor-Liquid Critical Properties" NPL Report Chem. 107, National Physical Laboratory, Teddington, United Kingdom, Feb. 1980.
    • (1980) NPL Report Chem. , pp. 107
    • Ambrose, D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.