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 Author: Maciel,Jéssica C. da S. L. (author)
Other Authors: Abreu,Charlles R. A. (author), Tavares,Frederico W. (author)
Format: article
Language:eng
Published: 2018
Subjects:
Chemical potential
entropy
hard-core potential
Monte Carlo simulation
Widom method
Online Access:http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322018000200277
Country:Brazil
Oai:oai:scielo:S0104-66322018000200277

Internet

http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322018000200277

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