Kirkwood–Buff Thermodynamics Derived from Grand Canonical Molecular Dynamics and DRISM Calculations
✍ Scribed by Gillian C Lynch; John S Perkyns; B.Montgomery Pettitt
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 68 KB
- Volume
- 151
- Category
- Article
- ISSN
- 0021-9991
No coin nor oath required. For personal study only.
✦ Synopsis
The grand canonical ensemble techniques-both Monte Carlo and molecular dynamics-have become very popular in recent years, but no direct link between the number fluctuation results from these simulation methods and a Kirkwood-Buff theory has been established. In this article we look at Kirkwood-Buff integrals computed using thermodynamic averages derived from grand canonical ensemble molecular dynamics simulations and compare them to similar quantities derived from the dielectrically consistent reference interaction site model many-body theory. These calculations will be carried out for three different water models, SPC, SPC/E, and TIP3P.