✦ LIBER ✦

Calculation of thermodynamic derivatives from NPT computer simulation in combination with the Kirkwood-Buff theory

✍ Scribed by A. Liu; T.L. Beck

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 257 KB
Volume: 258
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00640-9

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✦ Synopsis

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.