Open AccessMonte Carlo Calculation: Thermodynamic Functions in Zeolites. I. Theoretical Fundamentals
Author(s) -
Klaus Fiedler,
B. Grauert
Publication year - 1986
Publication title -
adsorption science and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.682
H-Index - 36
eISSN - 2048-4038
pISSN - 0263-6174
DOI - 10.1177/026361748600300308
Subject(s) - monte carlo method , statistical physics , chemistry , measure (data warehouse) , monte carlo molecular modeling , thermodynamic integration , dynamic monte carlo method , sampling (signal processing) , dispersion (optics) , thermodynamics , mathematics , physics , computational chemistry , markov chain monte carlo , statistics , computer science , quantum mechanics , optics , database , detector , molecular dynamics
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.