DC Field | Value | Language |
---|---|---|
dc.contributor.author | van Duin, ACT | ko |
dc.contributor.author | Bryantsev, VS | ko |
dc.contributor.author | Diallo, Mamadou S | ko |
dc.contributor.author | Goddard, WA | ko |
dc.contributor.author | Rahaman, O | ko |
dc.contributor.author | Doren, DJ | ko |
dc.contributor.author | Raymand, D | ko |
dc.contributor.author | Hermansson, K | ko |
dc.date.accessioned | 2013-03-09T03:18:23Z | - |
dc.date.available | 2013-03-09T03:18:23Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2010-09 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, v.114, no.35, pp.9507 - 9514 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/10203/95227 | - |
dc.description.abstract | To enable large-scale reactive dynamic simulations of copper oxide/water and copper ion/water interactions we have extended the ReaxFF reactive force field framework to Cu/O/H interactions. To this end, we employed a multistage force field development strategy, where the initial training set (containing metal/metal oxide/metal hydroxide condensed phase data and [Cu(H(2)O)(n)](2+) cluster structures and energies) is augmented by single-point quantum mechanices (QM) energies from [Cu(H(2)O)](2+) clusters abstracted from a ReaxFF molecular dynamics simulation. This provides a convenient strategy to both enrich the training set and to validate the final force field. To further validate the force field description we performed molecular dynamics simulations on Cu(2+)/water systems. We found good agreement between our results and earlier experimental and QM-based molecular dynamics work for the average Cu/water coordination, Jahn-Teller distortion, and inversion in [Cu(H(2)O)(6)](2+) clusters and first- and second-shell O-Cu-O angular distributions, indicating that this force field gives a satisfactory description of the Cu-cation/water interactions. We believe that this force field provides a computationally convenient method for studying the solution and surface chemistry of metal cations and metal oxides and, as such, has applications for studying protein/metal cation complexes, pH-dependent crystal growth/dissolution, and surface catalysis. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | MOLECULAR-DYNAMICS SIMULATIONS | - |
dc.subject | AQUEOUS-SOLUTION | - |
dc.subject | BINDING-ENERGIES | - |
dc.subject | COORDINATION | - |
dc.subject | COMPLEXES | - |
dc.subject | HYDRATION | - |
dc.subject | IONS | - |
dc.subject | SOLVATION | - |
dc.subject | INSIGHTS | - |
dc.subject | GLYCINE | - |
dc.title | Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases | - |
dc.type | Article | - |
dc.identifier.wosid | 000281404400012 | - |
dc.identifier.scopusid | 2-s2.0-77956315929 | - |
dc.type.rims | ART | - |
dc.citation.volume | 114 | - |
dc.citation.issue | 35 | - |
dc.citation.beginningpage | 9507 | - |
dc.citation.endingpage | 9514 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.identifier.doi | 10.1021/jp102272z | - |
dc.contributor.localauthor | Diallo, Mamadou S | - |
dc.contributor.nonIdAuthor | van Duin, ACT | - |
dc.contributor.nonIdAuthor | Bryantsev, VS | - |
dc.contributor.nonIdAuthor | Goddard, WA | - |
dc.contributor.nonIdAuthor | Rahaman, O | - |
dc.contributor.nonIdAuthor | Doren, DJ | - |
dc.contributor.nonIdAuthor | Raymand, D | - |
dc.contributor.nonIdAuthor | Hermansson, K | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS SIMULATIONS | - |
dc.subject.keywordPlus | AQUEOUS-SOLUTION | - |
dc.subject.keywordPlus | BINDING-ENERGIES | - |
dc.subject.keywordPlus | COORDINATION | - |
dc.subject.keywordPlus | COMPLEXES | - |
dc.subject.keywordPlus | HYDRATION | - |
dc.subject.keywordPlus | IONS | - |
dc.subject.keywordPlus | SOLVATION | - |
dc.subject.keywordPlus | INSIGHTS | - |
dc.subject.keywordPlus | GLYCINE | - |
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