Monte Carlo Calculation: Thermodynamic Functions in Zeolites. I. Theoretical Fundamentals

Abstract

A Monte Carlo method for calculating thermodynamic functions of zeolitic adsoption systems is presented, which is different from the method of Metropolis et al . (1949; 1953). The method is based on emphasizing sampling strategy for representing the canonical measure by means of a trajectory averaging. The method allows the calculation of free energy, energy and other derived thermodynamic functions directly from the histogram as well as the calculation of the empirical dispersion and the bias.