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

Journal article


Publication Details

Author(s): Milek T, Meyer B, Zahn D
Journal: Journal of Chemical Physics
Publication year: 2013
Volume: 139
Journal issue: 14
ISSN: 0021-9606
eISSN: 1089-7690


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.


FAU Authors / FAU Editors

Meyer, Bernd Prof. Dr.
Professur für Computational Chemistry
Milek, Theodor
Lehrstuhl für Theoretische Chemie
Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


Research Fields

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


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://dx.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).

BibTeX: 

Last updated on 2019-02-08 at 09:03

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