Calculation of thermodynamic derivatives from npt computer simulation in combination with the kirkwood-buff theory

A. Liu; T. L. Beck

doi:10.1016/0009-2614(96)00640-9

Calculation of thermodynamic derivatives from npt computer simulation in combination with the kirkwood-buff theory

A. Liu
, T. L. Beck

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

We report simulation results on argon-krypton mixtures using the difference method and calculate the Kirkwood-Buff integrals using its inversion procedure. The linearity of the integrals of the direct correlation functions C_AB/C_AA versus C_BB/C_AA of these mixtures was verified.

Original language	English
Pages (from-to)	271-275
Number of pages	5
Journal	Chemical Physics Letters
Volume	258
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(96)00640-9
State	Published - Aug 9 1996
Externally published	Yes

Funding

The authors thank Professor J. Fischer, Wien, Austria and Dr. H. Cabezas, Cincinnati, USA for many helpful discussions. They also thank the Supercomputer Center, Ohio, for providing the computer time and the National Science Foundation for support of this work.

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10.1016/0009-2614(96)00640-9

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title = "Calculation of thermodynamic derivatives from npt computer simulation in combination with the kirkwood-buff theory",

abstract = "We report simulation results on argon-krypton mixtures using the difference method and calculate the Kirkwood-Buff integrals using its inversion procedure. The linearity of the integrals of the direct correlation functions CAB/CAA versus CBB/CAA of these mixtures was verified.",

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T1 - Calculation of thermodynamic derivatives from npt computer simulation in combination with the kirkwood-buff theory

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AU - Beck, T. L.

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N2 - We report simulation results on argon-krypton mixtures using the difference method and calculate the Kirkwood-Buff integrals using its inversion procedure. The linearity of the integrals of the direct correlation functions CAB/CAA versus CBB/CAA of these mixtures was verified.

AB - We report simulation results on argon-krypton mixtures using the difference method and calculate the Kirkwood-Buff integrals using its inversion procedure. The linearity of the integrals of the direct correlation functions CAB/CAA versus CBB/CAA of these mixtures was verified.

UR - https://www.scopus.com/pages/publications/0030576426

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DO - 10.1016/0009-2614(96)00640-9

M3 - Article

AN - SCOPUS:0030576426

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Calculation of thermodynamic derivatives from npt computer simulation in combination with the kirkwood-buff theory

Abstract

Funding

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