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Volumn 108, Issue 21, 1998, Pages 8761-8772

Novel pseudoensembles for simulation of multicomponent phase equilibria

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Indexed keywords


EID: 0000730351     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475396     Document Type: Article
Times cited : (65)

References (48)
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    • note
    • i. Other ideal gas contributions are consistently subtracted off from both the chemical potentials and the energy (or enthalpy) terms.
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    • B. Svensson and C. E. Woodward, J. Chem. Phys. 100, 4575 (1995) is essentially a histogram reweighting technique applied to confined fluids.
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    • note
    • It should be noted, for example, that the pseudo-Gibbs ensemble method formulated in Ref. 9 bears some similarities with the VLE grand canonical method advocated in Ref. 19.
  • 25
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    • note
    • The fundamental potential of the ensemble is the thermodynamic function whose natural variables are the ensemble parameters (Ref. 17); e.g., it is proportional to the logarithm of the partition function.
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    • N. B. Wilding, Phys. Rev. E 52, 602 (1995); N. B. Wilding, J. Chem. Phys. 105, 802 (1996).
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    • Wilding, N.B.1
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    • note
    • Histogram reweighting is most effective when broad histograms can be generated, e.g., near a critical point.
  • 35
    • 85034309647 scopus 로고    scopus 로고
    • note
    • For concreteness, the formulas given here are expressed in terms of chemical potentials only, e.g., v=βμ. They can be easily recast in terms of fugacities, which may be advantageous in situations where μ diverges.
  • 38
    • 85034284545 scopus 로고    scopus 로고
    • note
    • Each MC cycle consisted of one attempted move per particle in the system and a few dozens insertion-deletion attempts of the relevant species in each box.
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    • M. Laso, J. J. de Pablo, and U. W. Suter, J. Chem. Phys. 97, 2817 (1992); G. C. A. M. Mooij, D. Frenkel, and B. Smit, J. Phys.: Condens. Matter 4, 255 (1992).
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    • Laso, M.1    De Pablo, J.J.2    Suter, U.W.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.