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Aqueous halide potentials from force matching of Car–Parrinello data

Spångberg, Daniel and Guàrdia, Elvira and Masia, Marco (2012) Aqueous halide potentials from force matching of Car–Parrinello data. Computational and Theoretical Chemistry, Vol. 982 , p. 58-65. eISSN 2210-2728. Article.

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DOI: 10.1016/j.comptc.2011.12.011

Abstract

Recently many various research groups have devoted a huge effort to develop a realistic classical force field for ions in water. The parametrization techniques used could be gathered into two classes: (i) fit of the ab initio potential energy surface for clusters at gas phase, and (ii) fit of experimental properties. For both classes of force fields, a high level of accuracy has been achieved, which has led to important improvements in the modeling of ion–water systems. In this paper a new, complementary, approach is proposed to overcome the limitations and to get a deeper insight into the atomistic description of ion–water interactions. We use the recently developed force matching method to parametrize classical halide–water force fields for three different water models. Here we discuss both methodological issues and the level of agreement between the results obtained using this method to Car–Parrinello simulation results.

Item Type:Article
ID Code:8514
Status:Published
Refereed:Yes
Uncontrolled Keywords:Water, aqueous solution, halide forcematching, Car Parrinello molecular dynamics, force field
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:Elsevier
eISSN:2210-2728
Deposited On:09 Jan 2013 15:28

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