CHEMICAL POTENTIALS OF HARD-CORE MOLECULES BY A STEPWISE INSERTION METHOD

CHEMICAL POTENTIALS OF HARD-CORE MOLECULES BY A STEPWISE INSERTION METHOD

ABSTRACT A molecular simulation algorithm was implemented to calculate chemical potentials of hard-core molecular systems at high densities. The method is based on the Widom particle insertion method and the step-function character of free energy variations. The algorithm was evaluated for hard-sphe...

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Bibliographic Details
Main Authors: Jéssica C. da S. L. Maciel, Charlles R. A. Abreu, Frederico W. Tavares
Format: Article
Language:English
Published: Brazilian Society of Chemical Engineering
Series:Brazilian Journal of Chemical Engineering
Subjects:
Chemical potential
entropy
hard-core potential
Monte Carlo simulation
Widom method
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322018000200277&lng=en&tlng=en

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