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Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Moerman, Evgeny 

Abstract

Iron-sulfur clusters serve unique roles in biochemistry, geochemistry, and renewable energy technologies. However, a full theoretical understanding of their structures and properties is still lacking. To facilitate large-scale reactive molecular dynamics simulations of iron-sulfur clusters in aqueous environments, a ReaxFF reactive force field is developed, based on an extensive set of quantum chemical calculations. This force field compares favorably with the reference calculations on gas-phase species and significantly improves on a previous ReaxFF parametrization. We employ the new potential to study the stability and reactivity of iron-sulfur clusters in explicit water with constant-temperature reactive molecular dynamics. The aqueous species exhibit a dynamic, temperature-dependent behavior, in good agreement with previous much more costly ab initio simulations.

Description

Keywords

Iron, Molecular Dynamics Simulation, Sulfur, Temperature, Water

Journal Title

J Chem Inf Model

Conference Name

Journal ISSN

1549-9596
1549-960X

Volume Title

61

Publisher

American Chemical Society (ACS)

Rights

All rights reserved
Sponsorship
Engineering and Physical Sciences Research Council (EP/N035003/1)
Herchel Smith Post-doctoral Research Fellowship Darwin College Research Fellowship