Carregant...
Carregant...

Vés al contingut (premeu Retorn)

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

Autor
Nicolini, P.; Guardia, E.; Masia, M.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
2013-11-14
Volum
139
Número
18
Pàgina inicial
184111-1
Pàgina final
184111-5
DOI
https://doi.org/10.1063/1.4829444 Obrir en finestra nova
Projecte finançador
SIMULACION A NANOESCALA DE FASES CONDENSADAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LÍQUIDOS MOLECULARES
Repositori
http://hdl.handle.net/2117/21290 Obrir en finestra nova
Resum
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. T...
Citació
Nicolini, P.; Guardia, E.; Masia, M. Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching. "Journal of chemical physics", 14 Novembre 2013, vol. 139, núm. 18, p. 184111-1-184111-5.
Paraules clau
Dispersion interaction, Dispersion-corrected density functional, Dynamical properties, Empirical potentials, First principle calculations, Force-matching algorithm, Lennard-Jones interaction potential, Molecular dynamics simulations
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants

Arxius