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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| Outros Autores: | , |
| Formato: | article |
| Idioma: | eng |
| Publicado em: |
2018
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| Texto completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322018000200277 |
| País: | Brasil |
| Oai: | oai:scielo:S0104-66322018000200277 |