Ab initio pair potentials and phase equilibria predictions of halogenated compounds

Authors: Sum A.K.; Sandler S.I.1; Naicker P.K.

Source: Fluid Phase Equilibria, Volume 199, Number 1, 30 June 2002 , pp. 5-13(9)

Publisher: Elsevier

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Keywords: Molecular simulation; Quantum mechanics; Interaction potential; Phase behavior

Language: English

Document Type: Research article

DOI: 10.1016/S0378-3812(01)00795-6

Affiliations: 1: Department of Chemical Engineering, Center for Molecular and Engineering Thermodynamics, University of Delaware, 19716, Newark, DE, USA

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