Application of Monte Carlo and Molecular Dynamics Methods to the Calculation of Thermodynamic Properties of Molten Salts

摘要

This report summarizes the work done during the course of an ARO Summer Faculty grant at the Ballistic Research Laboratory. The technical details will be reported elsewhere. The current state of knowledge of the structural properties of hydroxylammonium nitrate (HAN) is summarized. The possibility of determining these properties by computer simulation is discussed. The features of the Monte Carlo and Molecular Dynamics approaches to computer simulation are briefly reviewed; the former method has more promise for the present problem, and its application is explored. A formula not previously found in the literature was derived for the heat capacity at constant pressure for a system at given density and temperature from a single Monte Carlo run.