Vapor-Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization.

0472716 - ÚCHP 2017 RIV US eng J - Článek v odborném periodiku
Chialvo, A.A. - Moučka, F. - Chialvo, L. - Nezbeda, Ivo
Vapor-Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization.
Journal of Physical Chemistry B. Roč. 119, č. 15 (2015), s. 5010-5019. ISSN 1520-6106. E-ISSN 1520-5207
Grant ostatní: USDE(US) DE-AC05-00OR22725
Institucionální podpora: RVO:67985858
Klíčová slova: monte-carlo simulations * molecular-dynamic simulations * classical drude oscillators
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.187, rok: 2015

We developed the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently proposed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantities from the actual GCP water model.
Trvalý link: http://hdl.handle.net/11104/0269946