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Bond-bias simulation of phase equilibria for strongly associating fluids

J. Chem. Phys. 101, 1477 (1994); doi:10.1063/1.467772

Issue Date: 15 July 1994

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D. M. Tsangaris and J. J. de Pablo
Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706
In this work a novel Monte Carlo method is developed to simulate the equilibrium thermodynamic properties of strongly associating fluids. The highly anisotropic nature of intermolecular interactions in these fluids makes conventional simulation techniques of little use. By introducing biased sampling techniques we are able to explore configuration space efficiently, thereby obtaining reliable estimates for the thermodynamic properties, including phase equilibria, of model systems. The results of our simulations are used to assess the accuracy and validity of various theories for associating fluids. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 7 July 1993; accepted 28 March 1994
Permalink: http://link.aip.org/link/?JCPSA6/101/1477/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation
  • 61.25.Em
    Structure of solids and liquids; crystallography Studies of specific liquid structures Molecular liquids
  • 64.70.Fx
    Equations of state, phase equilibria, and phase transitions Phase equilibria, phase transitions, and critical points of specific substances Liquidvapor transitions
  • YEAR: 1994

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (16)
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