Journal Article

PreJuSER-24356

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Solubility of KF in water by molecular dynamics using Kirwood integration method

Ferrario, M. ; Ciccotti, G. ; Spohr, E.FZJ* ; Cartailler, T. ; Turq, P.

2002
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/2201  doi:10.1063/1.1498820

Abstract: We have studied the solubility of potassium fluoride in aqueous solution at near ambient condition, using a simple modeling for the ion and water interactions and computing the values of the chemical potential by molecular dynamics within the framework of Kirkwood generalized thermodynamic integration approach for the evaluation of free energy differences. We report the details of the procedure we used, which is based-at variance with previous attempts-on the individual determination of the chemical potential for the ions in solution. We explore a wide range of salt concentrations up to more than 25 M and determine the solubility. The agreement with the experimental value is reasonable, taking account of the rather crude model used. (C) 2002 American Institute of Physics.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Energieverfahrenstechnik (IWV-3)

Research Program(s):

1. Brennstoffzelle (E01)

Appears in the scientific report 2002
Notes: This version is available at the following Publisher URL: http://jcp.aip.org

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