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Solvation of Li+ and Na+ in mixed water / acetonitrile solution from MD simulations employing many-body potentials
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry.
Manuscript (Other academic)
URN: urn:nbn:se:uu:diva-90887OAI: oai:DiVA.org:uu-90887DiVA: diva2:163395
Available from: 2003-10-03 Created: 2003-10-03 Last updated: 2010-01-13Bibliographically approved
In thesis
1. Cation Solvation in Water and Acetonitrile from Theoretical Calculations
Open this publication in new window or tab >>Cation Solvation in Water and Acetonitrile from Theoretical Calculations
2003 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Metal ions solvated in aqueous, non-aqueous, and mixtures of solvents occur in many chemical contexts, for example in electrochemical applications and solvent separation. Solvated ions appear in high concentration in the living organisms, where their presence or absence can fundamentally alter the functions of life. In many of these cases, understanding the selective solvation and the dynamics of the ions is essential for the understanding of the processes involved.

Computer simulation provides a molecular level of detail of the solvation process usually not available from experiments. The quality of the interaction models employed in the theoretical description is of particular importance, since even rather small changes in the interaction can lead to substantial and qualitative differences.

This thesis describes the development of a sequence of increasingly refined analytical ion-solvent potentials from ab initio calculations for the systems Li+(aq), Na+(aq), Mg2+(aq), Al3+(aq), Li+(MeCN), Na+(MeCN), Li+(aq, MeCN), and Na+(aq, MeCN). Molecular dynamics simulations using these potentials were subsequently performed, and some key-properties computed. The reliability of the computed thermodynamical, structural and dynamical properties was scrutinized.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2003. 45 p.
Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1104-232X ; 892
Inorganic chemistry, molecular dynamics, ab initio, lithium, sodium, magnesium, aluminum, metal ion, water, acetonitrile, solution, solvation, Oorganisk kemi
National Category
Inorganic Chemistry
urn:nbn:se:uu:diva-3598 (URN)91-554-5751-7 (ISBN)
Public defence
2003-10-24, 2001, The Ångström Laboratory, Uppsala, 10:15
Available from: 2003-10-03 Created: 2003-10-03 Last updated: 2013-07-24Bibliographically approved

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