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7
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0030835154
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AIChE. J. 43, 212 (1997).
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(1997)
AIChE. J.
, vol.43
, pp. 212
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27
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85034513034
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-
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.
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-
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28
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85034516844
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-
note
-
To use delta functions, the summations in the partition functions, e.g., Eq. (1), must be approximated by integrals.
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-
-
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29
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85034515276
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note
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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.
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-
-
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32
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85034509215
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note
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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.
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-
-
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42
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85034518855
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note
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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.
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-
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43
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0029294285
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P. C. Tsang, O. N. White, B. Y. Perigard, L. F. Vega, and A. Z. Panagiotopoulos, Fluid Phase Equilibria 107, 31 (1995).
-
(1995)
Fluid Phase Equilibria
, vol.107
, pp. 31
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-
Tsang, P.C.1
White, O.N.2
Perigard, B.Y.3
Vega, L.F.4
Panagiotopoulos, A.Z.5
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45
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85034515285
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note
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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.
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-
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46
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0032144710
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S. K. Nath, F. A. Escobedo, J. J. de Pablo, and I. Patramai, Ind. Eng. Chem. Res. 37, 3195 (1998).
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(1998)
Ind. Eng. Chem. Res.
, vol.37
, pp. 3195
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Nath, S.K.1
Escobedo, F.A.2
De Pablo, J.J.3
Patramai, I.4
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48
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3943092257
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A. Z. Panagiotopoulos, N. Quirke, M. Stapleton, and D. J. Tildesley, Mol. Phys. 63, 527 (1988).
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(1988)
Mol. Phys.
, vol.63
, pp. 527
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Panagiotopoulos, A.Z.1
Quirke, N.2
Stapleton, M.3
Tildesley, D.J.4
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51
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85034514509
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note
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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).
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