Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F13%3A00209019" target="_blank" >RIV/68407700:21230/13:00209019 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4829444" target="_blank" >http://dx.doi.org/10.1063/1.4829444</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4829444" target="_blank" >10.1063/1.4829444</a>
Alternative languages
Result language
angličtina
Original language name
Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching
Original language 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. Structuraland 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.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
<a href="/en/project/EE2.3.30.0034" target="_blank" >EE2.3.30.0034: Support of inter-sectoral mobility and quality enhancement of research teams at Czech Technical University in Prague</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
—
Volume of the periodical
139
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
"184111-1"-"184111-5"
UT code for WoS article
000327712800014
EID of the result in the Scopus database
—