Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives

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Details zur Publikation

Autorinnen und Autoren: Ectors P, Zahn D
Zeitschrift: Journal of Molecular Modeling
Jahr der Veröffentlichung: 2019
Band: 25
Heftnummer: 4
ISSN: 1610-2940


Abstract

We present an ab initio based molecular mechanics model for prominent additives used in lubricants to moderate oil-steel interfaces. The force field is created for zinc dialkyldithiophosphate and calcium sulfonate charge neutral ligand-ion-ligand complexes and benchmarked to the widely spread generalized amber force field (GAFF). For the latter, comparison to quantum chemical calculations shows significant errors in terms of complex structure and formation energy. This is corrected by the newly created force field that is commensurate with GAFF but uses tailor-made ion-ligand van der Waals parameters. On this basis, we elucidate the association of additives with oil-hematite interfaces from molecular dynamics simulations.


FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Ectors, Philipp Dr.
Lehrstuhl für Theoretische Chemie
Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie


Zitierweisen

APA:
Ectors, P., & Zahn, D. (2019). Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives. Journal of Molecular Modeling, 25(4). https://dx.doi.org/10.1007/s00894-019-3980-0

MLA:
Ectors, Philipp, and Dirk Zahn. "Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives." Journal of Molecular Modeling 25.4 (2019).

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Zuletzt aktualisiert 2019-10-04 um 04:08

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