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Volumn 110, Issue 24, 1999, Pages 11999-12010

Tracing coexistence lines in multicomponent fluid mixtures by molecular simulation

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001638033     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479137     Document Type: Article
Times cited : (34)

References (61)
  • 7
    • 0030835154 scopus 로고    scopus 로고
    • AIChE. J. 43, 212 (1997).
    • (1997) AIChE. J. , vol.43 , pp. 212
  • 27
    • 85034513034 scopus 로고    scopus 로고
    • note
    • The free-energy difference equation of Bennett (Ref. 45) employed by Meijer and Azhar is equivalent to the Swedsen and Ferrenberg (Ref. 15) algorithm applied to two-histograms, as shown in Ref. 28.
  • 28
    • 85034516844 scopus 로고    scopus 로고
    • note
    • To use delta functions, the summations in the partition functions, e.g., Eq. (1), must be approximated by integrals.
  • 29
    • 85034515276 scopus 로고    scopus 로고
    • note
    • This result also provides evidence that even in the absence of overlap between neighbor histograms, the MHR approach can yield sensible extrapolations (over a limited range), provided that the histograms are close enough.
  • 32
    • 85034509215 scopus 로고    scopus 로고
    • note
    • Each Monte Carlo (MC) cycle consisted of one attempted move per partide in the system and a few dozen insertion-deletion attempts of the relevant species in each box.
  • 42
    • 85034518855 scopus 로고    scopus 로고
    • note
    • The simulation results reported here for the ethane-eicosane system exhibit small but noticeable differences from those reported in Ref. 38 for the same force field. The results reported here are probably more reliable, as particular care was taken to ensure equilibration.
  • 45
    • 85034515285 scopus 로고    scopus 로고
    • note
    • One intermediate state was employed between successive experimental points; the composition of the liquid phase was chosen to be the average of the compositions for the two neighboring points.
  • 51
    • 85034514509 scopus 로고    scopus 로고
    • note
    • It has been recently shown that a Monte Carlo algorithm will be valid if it leaves the Boltzmann distribution of the ensemble unchanged (Ref. 46).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.