Monte carlo and perturbation theory studies of the equation of state of the two-dimensional Lennard-Jones fluid

Monte Carlo values for the equation of state of the two-dimensional Lennard-Jones fluid are reported. The agreement with previous simulations is good, with the exception of the critical point region. However, the estimates of the critical temperature and density given here are lower than those previously reported. The first and second-order Barker-Henderson and first-order Weeks-Chandler-Andersen perturbation theories are applied to this system and are found to be satisfactory only at high densities. A semiempirical correction term to the second-order Barker-Henderson theory is constructed. The resulting parameterization of the Monte Carlo data is found to be accurate and useful at all densities and temperatures for which the Monte Carlo data exist.

[1]  W. Steele.  Theory of monolayer physical adsorption. I. Flat surface , 1976 .

[2]  Douglas Henderson,et al.  A simple equation of state for hard discs , 1975 .

[3]  F. A. Putnam,et al.  Physical adsorption of patchwise heterogeneous surfaces. I. Heterogeneity, two-dimensional phase transitions, and spreading pressure of the krypton-graphitized carbon black system near 100.deg.K , 1975 .

[4]  S. Toxvaerd.  The mobile-layer model for adsorption , 1975 .

[5]  H. C. Andersen,et al.  Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids , 1971 .

[6]  P. L. Fehder.  Molecular Dynamics Studies of the Microscopic Properties of Dense Fluids , 1969 .

[7]  F. Ree,et al.  Radial Distribution Functions and Equation of State of the Hard‐Disk Fluid , 1969 .

[8]  J. Barker,et al.  Perturbation Theory and Equation of State for Fluids: The Square‐Well Potential , 1967 .

[9]  W. G. Hoover,et al.  Fifth and Sixth Virial Coefficients for Hard Spheres and Hard Disks , 1964 .

[10]  B. Alder,et al.  Phase Transition in Elastic Disks , 1962 .

[11]  H. Frisch,et al.  Theory of the Two‐ and One‐Dimensional Rigid Sphere Fluids , 1961 .

[12]  Jerome K. Percus,et al.  Analysis of Classical Statistical Mechanics by Means of Collective Coordinates , 1958 .

[13]  L. V. Woodcock.  Hard-sphere fluid equation of state , 1976 .

[14]  J. Valleau,et al.  A Monte Carlo study of the two-dimensional Lennard-Jones system , 1974 .

[15]  A. Thomy,et al.  Adsorption de molécules simples sur graphite - III. — Passage de la première couche par trois états successifs , 1970 .

[16]  W. W. Wood.  Monte Carlo Calculations for Hard Disks in the Isothermal‐Isobaric Ensemble , 1968 .