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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/EE2.3.30.0034" target="_blank" >EE2.3.30.0034: Podpora zkvalitnění týmů výzkumu a vývoje a rozvoj intersektorální mobility na ČVUT v Praze</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Svazek periodika

139

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

"184111-1"-"184111-5"

Kód UT WoS článku

000327712800014

EID výsledku v databázi Scopus

—