Using molecular dynamic simulation data of calcite in a wide pressure range to calculate some of its thermodynamic properties via some universal equations of state (original) (raw)

Molecular Physics, 2010

Abstract

Molecular dynamics, MD, simulation of calcite (CaCO3) is selected to compare the pvT behaviour of some universal equations of state, UEOS, for the temperature range 100 K≤ T≤ 800 K, and pressures up to 3000 kbar. The isothermal sets of pvT data generated by ...

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