✦ LIBER ✦

Accurate Kirkwood–Buff integrals from molecular simulations

✍ Scribed by Wedberg, Rasmus; O'Connell, John P.; Peters, Günther H.; Abildskov, Jens

Book ID: 121346573
Publisher: Taylor and Francis Group
Year: 2010
Tongue: English
Weight: 200 KB
Volume: 36
Category: Article
ISSN: 0892-7022
DOI: 10.1080/08927020903536366

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Convergence of Sampling Kirkwood–Buff In

Convergence of Sampling Kirkwood–Buff Integrals of Aqueous Solutions with Molecular Dynamics Simulations

✍ Ganguly, Pritam; van der Vegt, Nico F. A. 📂 Article 📅 2013 🏛 American Chemical Society 🌐 English ⚖ 509 KB

Improved implementation of Kirkwood-Buff

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

✍ Nichols, Joseph W.; Moore, Stan G.; Wheeler, Dean R. 📂 Article 📅 2009 🏛 The American Physical Society 🌐 English ⚖ 214 KB

Analysis of structural properties in iso

Analysis of structural properties in isotopic mixtures: molecular dynamics methods and Kirkwood–Buff integrals

✍ J.N.Canongia Lopes; G. Jancsó 📂 Article 📅 2004 🏛 Elsevier Science 🌐 English ⚖ 189 KB

Kirkwood–Buff Thermodynamics Derived fro

Kirkwood–Buff Thermodynamics Derived from Grand Canonical Molecular Dynamics and DRISM Calculations

✍ Gillian C Lynch; John S Perkyns; B.Montgomery Pettitt 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 68 KB

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

Kirkwood—Buff integrals in non-electroly

Kirkwood—Buff integrals in non-electrolyte solutions. An evaluation of the local composition from experimental data

✍ R.G. Rubio; M.G. Prolongo; U. Cabrerizo; M. Díaz Peña; J.A.R. Renuncio 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 844 KB

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.