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Improved implementation of Kirkwood-Buff solution theory in periodic molecular simulations

✍ Scribed by Nichols, Joseph W.; Moore, Stan G.; Wheeler, Dean R.

Book ID
121417643
Publisher
The American Physical Society
Year
2009
Tongue
English
Weight
214 KB
Volume
80
Category
Article
ISSN
1063-651X

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📜 SIMILAR VOLUMES

Calculation of thermodynamic derivatives
Calculation of thermodynamic derivatives from NPT computer simulation in combination with the Kirkwood-Buff theory
✍ A. Liu; T.L. Beck 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 257 KB

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.