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Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. II. Charge separation processes

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Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. II. Charge separation processes

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dc.contributor.author	Strnad, M.
dc.contributor.author	Martins Costa, M.T.C.
dc.contributor.author	Millot, C.
dc.contributor.author	Tuñón, Iñaki
dc.contributor.author	Ruiz López, M. F.
dc.contributor.author	Rivail, J.L.
dc.date.accessioned	2010-06-21T10:33:19Z
dc.date.available	2010-06-21T10:33:19Z
dc.date.issued	1997
dc.identifier.citation	STRNAD, M. ; MARTINS COSTA, M.T.C. ; MILLOT, C. ; Tuñón García de Vicuña, Ignacio ; RUIZ LÓPEZ, M.F. ; RIVAIL, J.L. Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. II. Charge separation processes. En: Journal of Chemical Physics, 1997, vol. 106, no. 9	en
dc.identifier.uri	http://hdl.handle.net/10550/13036
dc.description.abstract	A new approach to carry out molecular dynamics simulations of chemical reactions in solution using combined density functional theory/molecular mechanics potentials is presented. We focus our attention on the analysis of reactive trajectories, dynamic solvent effects and transmission coefficient rather than on the evaluation of free energy which is another important topic that will be examined elsewhere. In a previous paper we have described the generalities of this hybrid molecular dynamics method and it has been employed to investigate low energy barrier proton transfer process in water. The study of processes with activation energies larger than a few kT requires the use of specific techniques adapted to “rare events” simulations. We describe here a method that consists in the simulation of short trajectories starting from an equilibrated transition state in solution, the structure of which has been approximately established. This calculation is particularly efficient when carried out with parallel computers since the study of a reactive process is decomposed in a set of short time trajectories that are completely independent. The procedure is close to that used by other authors in the context of classical molecular dynamics but present the advantage of describing the chemical system with rigorous quantum mechanical calculations. It is illustrated through the study of the first reaction step in electrophilic bromination of ethylene in water. This elementary process is representative of many charge separation reactions for which static and dynamic solvent effects play a fundamental role.	en_US
dc.language.iso	en	en
dc.subject	Molecular dynamics method ; Chemical reactions ; Solvent effects ; Density functional theory ; Water	en
dc.title	Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. II. Charge separation processes	en
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::FÍSICA::Química física	en
dc.identifier.doi	10.1063/1.473458	en
dc.type.hasVersion	VoR	es_ES
dc.identifier.url	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000106000009003643000001&idtype=cvips&prog=normal&doi=10.1063/1.473458	en