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

Milek T, Meyer B, Zahn D (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Journal of Chemical Physics AIP Publishing

Book Volume: 139

Article Number: 144506

Journal Issue: 14

DOI: 10.1063/1.4824300

Abstract

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.

Authors with CRIS profile

Theodor Milek Lehrstuhl für Theoretische Chemie Bernd Meyer Professur für Computational Chemistry Dirk Zahn Professur für Theoretische Chemie

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

How to cite

APA:

Milek, T., Meyer, B., & Zahn, D. (2013). A first-principles based force-field for Li+ and OH- in ethanolic solution. Journal of Chemical Physics, 139(14). https://doi.org/10.1063/1.4824300

MLA:

Milek, Theodor, Bernd Meyer, and Dirk Zahn. "A first-principles based force-field for Li+ and OH- in ethanolic solution." Journal of Chemical Physics 139.14 (2013).

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