title: Microcanonical ensemble simulation method applied to discrete potential fluids.
abstract: In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model [A. Hüller and M. Pleimling, Int. J. Mod. Phys. C 13, 947 (2002)0129-183110.1142/S0129183102003693], to the case of simple fluids. An algorithm is developed by measuring the transition rates probabilities between macroscopic states, that has as advantage with respect to conventional Monte Carlo NVT (MC-NVT) simulations that a continuous range of temperatures are covered in a single run. For a given density, this new algorithm provides the inverse temperature, that can be parametrized as a function of the internal energy, and the isochoric heat capacity is then evaluated through a numerical derivative. As an illustrative example we consider a fluid composed of particles interacting via a square-well (SW) pair potential of variable range. Equilibrium internal energies and isochoric heat capacities are obtained with very high accuracy compared with data obtained from MC-NVT simulations. These results are important in the context of the application of the Hüller-Pleimling method to discrete-potential systems, that are based on a generalization of the SW and square-shoulder fluids properties.
authors.affiliation: Departamento de Ingeniería Física, División de Ciencias e Ingenierías, Campus León de la Universidad de Guanajuato, AP E-143, CP 37150, León, Mexico.
authors.forename: Francisco
authors.initials: F
authors.lastname: Sastre
authors.affiliation: Departamento de Ingeniería Física, División de Ciencias e Ingenierías, Campus León de la Universidad de Guanajuato, AP E-143, CP 37150, León, Mexico.|Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040, Madrid, Spain.
authors.forename: Ana Laura
authors.initials: AL
authors.lastname: Benavides
authors.affiliation: Departamento de Ingeniería Física, División de Ciencias e Ingenierías, Campus León de la Universidad de Guanajuato, AP E-143, CP 37150, León, Mexico.
authors.forename: José
authors.initials: J
authors.lastname: Torres-Arenas
authors.affiliation: Departamento de Ingeniería Física, División de Ciencias e Ingenierías, Campus León de la Universidad de Guanajuato, AP E-143, CP 37150, León, Mexico.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Gil-Villegas