Competitive solvation of the imidazolium cation by water and methanol

Date
2015-03-02Author
Chaban, Vitaly [UNIFESP]
Type
ArtigoISSN
0009-2614Is part of
Chemical Physics LettersDOI
10.1016/j.cplett.2015.01.051Metadata
Show full item recordAbstract
Imidazolium-based ionic liquids are widely used in conjunction with molecular liquids for various applications. Solvation, miscibility and similar properties are of fundamental importance for successful implementation of theoretical schemes. This work reports competitive solvation of the 1,3-dimethylimidazolium cation by water and methanol. Employing molecular dynamics simulations powered by semiempirical Hamiltonian (electronic structure level of description), the local structure nearby imidazolium cation is described in terms of radial distribution functions. Although water and methanol are chemically similar, water appears systematically more successful in solvating the 1,3-dimethylimidazolium cation. This result fosters construction of future applications of the ternary ion-molecular systems. (C) 2015 Elsevier B.V. All rights reserved.
Citation
Chemical Physics Letters. Amsterdam: Elsevier B.V., v. 623, p. 76-81, 2015.Sponsorship
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