New Twists in Aqueous Electrolyte Research: Necessity to Go to Polarizable Models and Associated Problems.

0456664 - ÚCHP 2016 PL eng C - Conference Paper (international conference)
Moučka, F. - Nezbeda, Ivo - Smith, W.R.
New Twists in Aqueous Electrolyte Research: Necessity to Go to Polarizable Models and Associated Problems.
Book of Abstracts. Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.). ISBN N.
[Joint EMLG/JMLG Annual Meeting: 2015 Molecular Liquids Meet Ioic Liquids. Rostock (DE), 06.09.2015-10.09.2015]
R&D Projects: GA ČR GA15-19542S
Institutional support: RVO:67985858
Keywords : electrolytes * modelling * molecular simulation
Subject RIV: CF - Physical ; Theoretical Chemistry
http://139.30.122.30/EMLGJMLG2015_programme.pdf

Inclusion of polarizability brings about a number of technical problems. We have developed an efficient methodology the correctness of which has been confirmed by the Gibb-Duhem consistency test and independent simulations by Panagitopoulos et al. This approach will be discussed along with results for the AH/KB3 and AH/SWM4-DP polarizable models.
Permanent Link: http://hdl.handle.net/11104/0257157