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• W3092707265 abstract "Nonreactive force fields are defined by perturbations of electron density that are relatively small, whereas chemical reactivity involves wholesale electronic rearrangements that make and break bonds. Thus, reactive force fields are incredibly difficult to develop compared to nonreactive force fields, yet at the same time, they fill a critical need when ab initio molecular dynamics methods are not affordable. We introduce a new reactive force field model for water that combines modified nonbonded terms of the ReaxFF model and its embedding in the electrostatic interactions described by our recently introduced coarse-grained electron model (C-GeM). The ReaxFF/C-GeM force field is characterized for many energetic and dissociative water properties for water clusters, structure, and dynamical properties under ambient conditions in the condensed phase, as well as the temperature dependence of density and water diffusion, with very good agreement with experiment. The ReaxFF/C-GeM force field should be more transferable and more broadly applicable to a range of reactive systems involving both proton and electron transfer in the condensed phase." @default.
• W3092707265 created "2020-10-22" @default.
• W3092707265 creator A5017172159 @default.
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• W3092707265 date "2020-10-19" @default.
• W3092707265 modified "2023-09-30" @default.
• W3092707265 title "A Reactive Force Field with Coarse-Grained Electrons for Liquid Water" @default.
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• W3092707265 doi "https://doi.org/10.1021/acs.jpclett.0c02516" @default.
• W3092707265 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33073998" @default.
• W3092707265 hasPublicationYear "2020" @default.
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