title: Surface Tension of Organic Liquids Using the OPLS/AA Force Field.
abstract: Molecular dynamics simulations are performed to obtain the surface tension of 61 organic liquids using the OPLS/AA (all-atom optimized potential for liquid simulations). The force field parameters are the same as those recently used (Caleman et al. J. Chem. Theory Comput.2012, 8, 61) to determine several thermodynamic properties of 146 organic liquids. The correct evaluation of surface tension using slab simulations of liquids requires one to properly take into account the long-range interactions (Trukhymchuk and Alejandre J. Chem. Phys.1999, 111, 8510). In addition, the liquid density from slab simulations has to be the same as that obtained in liquid simulations at constant temperature and pressure. The new results of surface tensions from this work improve those reported by Caleman et al. The OPLS/AA force field gives good surface tensions compared with experimental data for most of the systems studied in this work, although it was developed to simulate liquids.
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México D.F., México.
authors.forename: Rafael A
authors.initials: RA
authors.lastname: Zubillaga
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México D.F., México.
authors.forename: Ariana
authors.initials: A
authors.lastname: Labastida
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México D.F., México.
authors.forename: Bibiana
authors.initials: B
authors.lastname: Cruz
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México D.F., México.
authors.forename: Juan Carlos
authors.initials: JC
authors.lastname: Martínez
authors.affiliation: Colegio de Ciencia y Tecnología, Universidad Autónoma de la Ciudad de México, Plantel Casa Libertad, Calzada Ermita Iztapalapa s/n, 09620 México D. F., México.
authors.forename: Enrique
authors.initials: E
authors.lastname: Sánchez
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México D.F., México.
authors.forename: José
authors.initials: J
authors.lastname: Alejandre