Nonequilibrium properties of linear polar Kihara fluids from molecular dynamics. Results for models and for liquid acetonitrile

Sofia Calero, B. Garzón, L. G. MacDowell, S. Lago

Research output: Contribution to journalArticleAcademicpeer-review

13 Citations (Scopus)

Abstract

Molecular dynamics simulations for polar Kihara fluids are reported for linear models of different lengths at several dipole and quadrupole values and at three different thermodynamic states. Two of these states are close to the vapor-liquid equilibrium curve and the third one is at the same density as the first and at the same temperature as the second. Self-correlation functions and translational and orientational times are calculated and analyzed. Transport properties, diffusion, thermal conductivity, and shear viscosity are also reported and discussed in terms of multipolar forces. Correlation terms are used to calculate band broadening in different kinds of molecular spectra. Finally, it is shown how it is possible to discriminate between two models of acetonitrile that fit equilibrium properties equally well by using dynamic properties.

Original languageEnglish
Pages (from-to)2034-2045
Number of pages12
JournalJournal of Chemical Physics
Volume107
Issue number6
DOIs
Publication statusPublished - 8 Aug 1997
Externally publishedYes

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