About: Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	In this work, ab initio parametrization of water force field is used to get insights into the functional form of empirical potentials to properly model the physics underlying dispersion interactions. We exploited the force matching algorithm to fit the interaction forces obtained with dispersion corrected density functional theory based molecular dynamics simulations. We found that the standard Lennard-Jones interaction potentials poorly reproduce the attractive character of dispersion forces. This drawback can be resolved by accounting for the distinctive short range behavior of dispersion interactions, multiplying the r-6 term by a damping function. We propose two novel parametrizations of the force field using different damping functions. Structural and dynamical properties of the new models are computed and compared with the ones obtained from the non-damped force field, showing an improved agreement with reference first principle calculations. In this work, ab initio parametrization of water force field is used to get insights into the functional form of empirical potentials to properly model the physics underlying dispersion interactions. We exploited the force matching algorithm to fit the interaction forces obtained with dispersion corrected density functional theory based molecular dynamics simulations. We found that the standard Lennard-Jones interaction potentials poorly reproduce the attractive character of dispersion forces. This drawback can be resolved by accounting for the distinctive short range behavior of dispersion interactions, multiplying the r-6 term by a damping function. We propose two novel parametrizations of the force field using different damping functions. Structural and dynamical properties of the new models are computed and compared with the ones obtained from the non-damped force field, showing an improved agreement with reference first principle calculations. (en)
Title	Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching (en)
skos:prefLabel	Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching (en)
skos:notation	RIV/68407700:21230/13:00209019!RIV14-MSM-21230___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(EE2.3.30.0034)
http://linked.open...iv/cisloPeriodika	18
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Nicolini, Paolo
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	České vysoké učení technické v Praze / Fakulta elektrotechnická
http://linked.open...dnocenehoVysledku	104973
http://linked.open...ai/riv/idVysledku	RIV/68407700:21230/13:00209019
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Force matching; Molecular dynamics; Force field; Dispersion intercation; Water (en)
http://linked.open.../riv/klicoveSlovo	Dispersion intercation Force field Force matching Molecular dynamics Water
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[DE0BEE1694F7]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Support of inter-sectoral mobility and quality enhancement of research teams at Czech Technical University in Prague
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	139
http://linked.open...iv/tvurceVysledku	Guardia, E. Masia, M. Nicolini, Paolo
http://linked.open...ain/vavai/riv/wos	000327712800014
issn	0021-9606
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1063/1.4829444
http://localhost/t...ganizacniJednotka	21230

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