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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