Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons

Journal article


Publication Details

Author(s): Träg J, Zahn D
Journal: Journal of Molecular Modeling
Publication year: 2019
Volume: 25
Journal issue: 2
ISSN: 1610-2940


Abstract

We present improved molecular mechanics models for perfluorocarbons and mixed hydro- and fluorocarbons, based on the GAFF2 force field. Benchmarking was performed for a series of single molecule geometries and for condensed phases, namely self-assembled monolayers comprising perfluoro-octadecane phosphonic acids. From this, considerable improvement of the torsion angles is demonstrated. Apart from structural characterization, we also illustrate the implications of the old and new GAFF2-type models for mechanical properties by mimicking self-assembled monolayer indentation.


FAU Authors / FAU Editors

Träg, Johannes
Lehrstuhl für Theoretische Chemie
Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie


How to cite

APA:
Träg, J., & Zahn, D. (2019). Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons. Journal of Molecular Modeling, 25(2). https://dx.doi.org/10.1007/s00894-018-3911-5

MLA:
Träg, Johannes, and Dirk Zahn. "Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons." Journal of Molecular Modeling 25.2 (2019).

BibTeX: 

Last updated on 2019-04-03 at 09:39