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Ab initio based polarizable force field parametrization

Masia, Marco (2008) Ab initiobased polarizable force field parametrization. The Journal of Chemical Physics, Vol. 128 (18), p. 1-4. eISSN 1089-7690. Article.

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DOI: 10.1063/1.2919161

Abstract

Experimental and simulation studies of anion-water systems have pointed out the importance of molecular polarization for many phenomena ranging from hydrogen-bond dynamics to water interfaces structure. The study of such systems at molecular level is usually made with classical molecular dynamics simulations. Structural and dynamical features are deeply influenced by molecular and ionic polarizability, which parametrization in classical force field has been an object of long-standing efforts. Although when classical models are compared to ab initio calculations at condensed phase, it is found that the water dipole moments are underestimated by ~30%, while the anion shows an overpolarization at short distances. A model for chloride-water polarizable interaction is parametrized here, making use of Car-Parrinello simulations at condensed phase. The results hint to an innovative approach in polarizable force fields development, based on ab initio simulations, which do not suffer for the mentioned drawbacks. The method is general and can be applied to the modeling of different systems ranging from biomolecular to solid state simulations.

Item Type:Article
ID Code:352
Status:Published
Refereed:Yes
Uncontrolled Keywords:Ab initio calculations, hydrogen bonds, interface phenomena, liquid structure, liquid theory, molecular dynamics method, polarisation, water
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > INSTM-Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali, Unità di ricerca di Sassari
001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Institute of Physics
eISSN:1089-7690
Publisher Policy:Depositato in conformità con la politica di copyright dell'Editore
Deposited On:18 Aug 2009 10:02

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