Title
Force Field Benchmark of the TraPPE-UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility
Date Issued
08 February 2018
Access level
metadata only access
Resource Type
journal article
Author(s)
Núñez-Rojas E.
Pérez De La Luz A.
De Jesús González E.
Alejandre J.
Universidad Autónoma Metropolitana
Publisher(s)
American Chemical Society
Abstract
The transferable potential for a phase equilibria force field in its united-atom version, TraPPE-UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor-liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, heat of vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid-vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for heat of vaporization, and 6.2% for surface tension, in good agreement with the experimental data. The dielectric constant is systematically underestimated, and the relative error is 37%. Evaluating the performance of the force field to reproduce the volumetric expansion coefficient and isothermal compressibility requires more experimental data.
Start page
1669
End page
1678
Volume
122
Issue
5
Language
English
OCDE Knowledge area
Ingeniería de procesos Ciencias de la computación
Scopus EID
2-s2.0-85042131347
PubMed ID
Source
Journal of Physical Chemistry B
ISSN of the container
15206106
Sponsor(s)
We would like to thank Conacyt for financial support under the project 257422. A.P.L., J.A.P., and N.J.G. thank Conacyt for a graduate scholarship. The support and computer time of Laboratorio de Supercomputó y Visualizacioń en Paralelo de la UAM-Iztapalapa is greatly appreciated. Consejo Nacional de Ciencia y Tecnología 257422 CONACYT
Sources of information: Directorio de Producción Científica Scopus