title: Fluid-solid coexistence from two-phase simulations: binary colloidal mixtures and square well systems.
abstract: Molecular dynamics simulations are performed to clarify the reasons for the disagreement found in a previous publication [G. A. Chapela, F. del Río, and J. Alejandre, J. Chem. Phys. 138(5), 054507 (2013)] regarding the metastability of liquid-vapor coexistence on equimolar charged binary mixtures of fluids interacting with a soft Yukawa potential with κσ = 6. The fluid-solid separation obtained with the two-phase simulation method is found to be in agreement with previous works based on free energy calculations [A. Fortini, A.-P. Hynninen, and M. Dijkstra, J. Chem. Phys. 125, 094502 (2006)] only when the CsCl structure of the solid is used. It is shown that when pressure is increased at constant temperature, the solids are amorphous having different structures, densities, and the diagonal components of the pressure tensor are not equal. A stable low density fluid-solid phase separation is not observed for temperatures above the liquid-vapor critical point. In addition, Monte Carlo and discontinuous molecular dynamics simulations are performed on the square well model of range 1.15σ. A stable fluid-solid transition is observed above the vapor-liquid critical temperature only when the solid has a face centered cubic crystalline structure.
authors: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México Distrito Federal, Mexico.
authors: G Arlette
authors: GA
authors: Méndez-Maldonado
authors: Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México Distrito Federal, Mexico.
authors: Gustavo A
authors: GA
authors: Chapela
authors: Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México Distrito Federal, Mexico.
authors: José Adrián
authors: JA
authors: Martínez-González
authors: Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México Distrito Federal, Mexico.
authors: José Antonio
authors: JA
authors: Moreno
authors: Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México Distrito Federal, Mexico.
authors: Enrique
authors: E
authors: Díaz-Herrera
authors: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México Distrito Federal, Mexico.
authors: José
authors: J
authors: Alejandre
mesh_terms: D003102:Colloids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D044367:Phase Transition; D013696:Temperature; D014835:Volatilization
chemical_list: D003102:Colloids