Coexistence and interfacial properties of a triangle-well mimicking the Lennard-Jones fluid and a comparison with noble gases

M Bárcenas; Y Reyes; A Romero-Martínez; G Odriozola; P Orea

doi:10.1063/1.4909548

Coexistence and interfacial properties of a triangle-well mimicking the Lennard-Jones fluid and a comparison with noble gases

J Chem Phys. 2015 Feb 21;142(7):074706. doi: 10.1063/1.4909548.

Authors

M Bárcenas¹, Y Reyes², A Romero-Martínez³, G Odriozola⁴, P Orea⁴

Affiliations

¹ División de Ingeniería Química y Bioquímica, Tecnológico de Estudios Superiores de Ecatepec (TESE), Av. Tecnológico S/N, 55210 Edo. de México, Mexico.
² Departamento de Recursos de la Tierra, Universidad Autónoma Metropolitana Unidad Lerma (UAM-L), Av. Hidalgo Pte. 46, Col. La Estación, 52006 Lerma de Villada, Mexico.
³ Instituto Mexicano del Petróleo, Dirección de Investigación en Exploración y Producción, Eje Central Lázaro Cárdenas 152, 07730 México D.F., Mexico.
⁴ Instituto Mexicano del Petróleo, Dirección de Investigación en Transformación de Hidrocarburos, Eje Central Lázaro Cárdenas 152, 07730 México D.F., Mexico.

PMID: 25702023
DOI: 10.1063/1.4909548

Abstract

Coexistence and interfacial properties of a triangle-well (TW) fluid are obtained with the aim of mimicking the Lennard-Jones (LJ) potential and approach the properties of noble gases. For this purpose, the scope of the TW is varied to match vapor-liquid densities and surface tension. Surface tension and coexistence curves of TW systems with different ranges were calculated with replica exchange Monte Carlo and compared to those data previously reported in the literature for truncated and shifted (STS), truncated (ST), and full Lennard-Jones (full-LJ) potentials. We observed that the scope of the TW potential must be increased to approach the STS, ST, and full-LJ properties. In spite of the simplicity of TW expression, a remarkable agreement is found. Furthermore, the variable scope of the TW allows for a good match of the experimental data of argon and xenon.