A first-principles based force-field for Li+ and OH− in ethanolic solution | Zendy

Theodor Milek | Zendy; Bernd Meyer | Zendy; Dirk Zahn | Zendy

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A first-principles based force-field for Li+ and OH− in ethanolic solution

Author(s) -

Theodor Milek,

Bernd Meyer,

Dirk Zahn

Publication year - 2013

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4824300

Subject(s) - molecular dynamics , dimer , force field (fiction) , ab initio , ion , solvent , water dimer , hydroxide , chemistry , field (mathematics) , lithium (medication) , computational chemistry , ab initio quantum chemistry methods , molecule , chemical physics , materials science , inorganic chemistry , physics , organic chemistry , quantum mechanics , hydrogen bond , medicine , mathematics , pure mathematics , endocrinology

We report on the development of force-field parameters for accurately modeling lithium and hydroxide ions in ethanol in solution. Based on quantum calculations of small molecular clusters mimicking the solvent structure of individual ions as well as the solvated LiOH dimer, significant improvements of off-the-shelf force-fields are obtained. The quality of our model is demonstrated by comparison to ab initio molecular dynamics of the bulk solution and to experimental data available for ethanol/water mixtures.

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