학술논문
Molecular Modeling of Thiophene in the Vapor–Liquid Equilibrium.
Document Type
Article
Author
Source
Subject
*MOLECULAR dynamics
*THIOPHENES
*VAPOR-liquid equilibrium
*MOLECULES
*TEMPERATURE
*VAPOR pressure
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Language
ISSN
0149-6395
Abstract
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 500 K, 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 352.44 K, and agreed well with the calculated results. [ABSTRACT FROM AUTHOR]