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New Twists in Aqueous Electrolyte Research: Necessity to Go to Polarizable Models and Associated Problems.
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SYSNO ASEP 0456664 Document Type C - Proceedings Paper (int. conf.) R&D Document Type The record was not marked in the RIV Title New Twists in Aqueous Electrolyte Research: Necessity to Go to Polarizable Models and Associated Problems. Author(s) Moučka, F. (CZ)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAI
Smith, W.R. (CA)Source Title Book of Abstracts. - Ozarow Mazowiecki : Nobell Compressing sp. z o.o, 2015 / Kosinsky K. ; Urbanczyk M. ; Žerko S. - ISBN N. Number of pages 1s. Publication form Online - E Action Joint EMLG/JMLG Annual Meeting: 2015 Molecular Liquids Meet Ioic Liquids Event date 06.09.2015 - 10.09.2015 VEvent location Rostock Country DE - Germany Event type WRD Language eng - English Country PL - Poland Keywords electrolytes ; modelling ; molecular simulation Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA15-19542S GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2016
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