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Volumn 106, Issue 3, 1997, Pages 1181-1186

Chemical potentials of hard polyatomic solutes in hard sphere fluids

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EID: 0001376663     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473213     Document Type: Article
Times cited : (14)

References (37)
  • 14
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    • M. R. Zakin and D. R. Herschback, J. Chem. Phys. 85, 2376 (1986); M. R. Zakin, S. G. Grubb, H. E. King, Jr., and D. R. Herschback, ibid. 84, 1080 (1986).
    • (1986) J. Chem. Phys. , vol.85 , pp. 2376
    • Zakin, M.R.1    Herschback, D.R.2
  • 27
    • 0042640726 scopus 로고
    • B. Widom, J. Chem. Phys. 39, 2808 (1963); B. Widom, J. Phys. Chem. 86, 869 (1982).
    • (1963) J. Chem. Phys. , vol.39 , pp. 2808
    • Widom, B.1
  • 28
    • 33845554689 scopus 로고
    • B. Widom, J. Chem. Phys. 39, 2808 (1963); B. Widom, J. Phys. Chem. 86, 869 (1982).
    • (1982) J. Phys. Chem. , vol.86 , pp. 869
    • Widom, B.1
  • 36
    • 85033287577 scopus 로고    scopus 로고
    • note
    • In comparisons with Boublik and Nezbeda's chemical potential predictions, we have followed Refs. 31 and 33 in approximating the mean curvature of each particle by that of the spherocylinders (either prolate or oblate) which contain the polyatomic particles of interest. The mean curvature is calculated using expressions in Table I of Ref. 33, while the volume and surface area are calculated for the actual polyatomic solutes. The MSPT model predictions deviate by as much as 0.6 μ/kT units (or 7%) from our simulation results, while ISPT predictions deviate by as much as 1 in μ/kT units (or 13%). These deviations are perhaps not surprising since Boublik's asymmetry parameters for these particles, 1.3 ≤ α ≤ 3.5, are all larger than the stated range of applicability of Boublik and Nezbeda's expressions (α ≤ 1.2) (Ref. 33).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.