Constant pressure molecular dynamics simulations of the 2D r−12 system: Comparison with isochores and isotherms

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Abstract
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 two-dimensional array of particles with repulsive r−12 potentials. 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.