A new and more direct test of Hubbard relations from molecular mass distribution influence on linear liquid dynamics

Sofia Calero, S. Lago, B. Garzón

Research output: Contribution to journalArticleAcademicpeer-review

5 Citations (Scopus)

Abstract

Molecular dynamics simulations varying the molecular mass distribution in linear molecules are performed to search for a direct test of Hubbard relations for liquid state dynamics. Results are obtained for series of models with different moments of inertia and the same multipoles and molecular length. The intermolecular potential is composed of different contributions including a nonpolar term. This potential allows for a steady variation of moment of inertia. Correlation times are directly checked with Hubbard relations and a nearly quantitative agreement found. Nonpreviously reported relationships between single correlation times and transport coefficients versus molecular moment of inertia are shown.

Original languageEnglish
Pages (from-to)5434-5440
Number of pages7
JournalJournal of Chemical Physics
Volume111
Issue number12
DOIs
Publication statusPublished - 22 Sep 1999
Externally publishedYes

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