Počet záznamů: 1
Vapor-Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization.
- 1.
SYSNO ASEP 0472716 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Vapor-Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization. Tvůrce(i) Chialvo, A.A. (US)
Moučka, F. (CZ)
Chialvo, L. (US)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAIZdroj.dok. Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 119, č. 15 (2015), s. 5010-5019Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova monte-carlo simulations ; molecular-dynamic simulations ; classical drude oscillators Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000353249400012 EID SCOPUS 84928018988 DOI https://doi.org/10.1021/acs.jpcb.5b00595 Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2017
Počet záznamů: 1