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Statements

Subject Item
n2:RIV%2F68407700%3A21230%2F13%3A00209019%21RIV14-MSM-21230___
rdf:type
n14:Vysledek skos:Concept
dcterms: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.
dcterms: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
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
skos:notation
RIV/68407700:21230/13:00209019!RIV14-MSM-21230___
n14:predkladatel
n15:orjk%3A21230
n4:aktivita
n16:P
n4:aktivity
P(EE2.3.30.0034)
n4:cisloPeriodika
18
n4:dodaniDat
n13:2014
n4:domaciTvurceVysledku
Nicolini, Paolo
n4:druhVysledku
n19:J
n4:duvernostUdaju
n5:S
n4:entitaPredkladatele
n11:predkladatel
n4:idSjednocenehoVysledku
104973
n4:idVysledku
RIV/68407700:21230/13:00209019
n4:jazykVysledku
n12:eng
n4:klicovaSlova
Force matching; Molecular dynamics; Force field; Dispersion intercation; Water
n4:klicoveSlovo
n6:Molecular%20dynamics n6:Force%20field n6:Force%20matching n6:Water n6:Dispersion%20intercation
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[DE0BEE1694F7]
n4:nazevZdroje
Journal of Chemical Physics
n4:obor
n10:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
3
n4:projekt
n7:EE2.3.30.0034
n4:rokUplatneniVysledku
n13:2013
n4:svazekPeriodika
139
n4:tvurceVysledku
Guardia, E. Masia, M. Nicolini, Paolo
n4:wos
000327712800014
s:issn
0021-9606
s:numberOfPages
5
n18:doi
10.1063/1.4829444
n17:organizacniJednotka
21230