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Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide
Vise andre og tillknytning
2005 (engelsk)Inngår i: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 401, nr 03-jan, s. 217-222Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We report results of a molecular dynamics simulation on a system consisting of 343 DMSO molecules, one Li+ cation and one I- anion in the NVE ensemble at 310 K, employing our recently developed all-atom potential functions for the intermolecular interactions derived from quantum chemical calculations. The structure of the solvation shell around the cation and the anion are investigated in terms of radial and angular distribution functions. The first solvation shell around lithium ion consists of 4 DMSO molecules; 8 DMSO molecules coordinate to iodide ion. DMSO coordinates to both ions in a well-defined way. The results are in good agreement with other molecular dynamics simulations of alkali halides in DMSO.

sted, utgiver, år, opplag, sider
2005. Vol. 401, nr 03-jan, s. 217-222
Emneord [en]
dimethyl sulfoxide mixtures, chloride ion-pair, dielectric-properties, alkali-halides, na+-na+, water, dmso, diffraction, potentials, density
Identifikatorer
URN: urn:nbn:se:kth:diva-14447DOI: 10.1016/j.cplett.2004.11.005ISI: 000226156700040Scopus ID: 2-s2.0-10844242779OAI: oai:DiVA.org:kth-14447DiVA, id: diva2:332488
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2020-05-11bibliografisk kontrollert

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