Molecular Modeling of Thiophene in the Vapor–Liquid Equilibrium

Direct molecular dynamics simulations of the vapor-liquid interface of pure thiophene systems have been performed in order to study the interfacial and bulk properties of this molecule. The simulations were carried out using a new force field developed in this work. Vapor-liquid interfaces were simu...

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Bibliographic Details
Published in:Separation science and technology 2006-02, Vol.41 (2), p.261-281
Main Authors: Juárez‐Guerra, Francisco M., Luis Rivera, José, Zúñiga‐Moreno, Abel, Galicia‐Luna, Luis A., Luis Rico, José, Lara, Javier
Format: Article
Language:English
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Summary:Direct molecular dynamics simulations of the vapor-liquid interface of pure thiophene systems have been performed in order to study the interfacial and bulk properties of this molecule. The simulations were carried out using a new force field developed in this work. Vapor-liquid interfaces were simulated at temperatures between 300 and 500K, and interfacial properties such as the coexistence densities, vapor pressure, surface tension, and interfacial thickness were calculated. Experimental liquid densities were measured at temperatures in the range of 293.31 and 352.44K, and agreed well with the calculated results.
ISSN:0149-6395
1520-5754
DOI:10.1080/01496390500446129