Constant pressure molecular dynamics simulations of the 2Drminus;12system: Comparison with isochores and isotherms

摘要

A simple modification of the microcanonical molecular dynamics simulation permits the calculation of equilibrium and dynamical properties of a system with a predetermined temperature and/or pressure. This method is applied to a twohyphen;dimensional array of particles with repulsiverminus;12potentials. The scaling property of inverse power potentials provides a direct comparison of data obtained from isochoric, isothermal, and isobaric ensembles. The results are in good agreement, even in the vicinity of the melting transition.