Search results
- 1.0460465 - ÚCHP 2017 PT eng C - Conference Paper (international conference)
Nezbeda, Ivo - Smith, W.R.
Polarizable versus non-Polarizable Force Fields of Electrolytes: Simulation Methodologies, Chemical Potentials, and Solubility.
Book of Abstracts. Porto: Facultade de Engenharia da Universidade do Porto, 2016 - (Macedo, M.), 1 - O1-4. ISBN 978-989-20-6695-0.
[International Conference on Properties and Phase Equilibria for Product and Process Design /14./. Porto (PT), 22.05.2016-26.05.2016]
Institutional support: RVO:67985858
Keywords : osmtic ensemble * polarizable force fields * solubility of electrolytes
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0260534File Download Size Commentary Version Access SKMBT_22316060112410.pdf 1 501.2 KB Author´s preprint open-access - 2.0456786 - ÚCHP 2016 CH eng C - Conference Paper (international conference)
Nezbeda, Ivo - Moučka, F. - Smith, W.R.
Ionic Force Fields for Electrolytes: Molecular Simulations, Chemical Potentials and Solubilities.
Book of Abstracts. Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.). ISBN N.
[CECAM Workshop Atomistic Simulations in Earth Sciences. Paris (FR), 17.06.2015-19.06.2015]
R&D Projects: GA ČR GA15-19542S
Institutional support: RVO:67985858
Keywords : simulation * ionic force fields * aqueous electrolytes
Subject RIV: CF - Physical ; Theoretical Chemistry
http://www.cecam.org/workshop-4-1185.html?presentation_id=14049
Permanent Link: http://hdl.handle.net/11104/0257261File Download Size Commentary Version Access SKMBT_22316021512450.pdf 1 375.4 KB Publisher’s postprint open-access - 3.0456784 - ÚCHP 2016 DK eng C - Conference Paper (international conference)
Moučka, F. - Nezbeda, Ivo - Smith, W.R.
Molecular Simulation of Polarizable Models of Electrolytes: Concentration Dependence of the Chemical Potentials, Density and Solubility.
Proceedings. Lyngby: DTU Chemical Engineering, 2015 - (Kontogeorgis, G.), s. 89. ISBN N.
[Thermodynamics 2015. Copenhagen (DK), 15.09.2015-18.09.2015]
R&D Projects: GA ČR GA15-19542S
Institutional support: RVO:67985858
Keywords : simulation * solutions of electrolytes * electrolytes
Subject RIV: CF - Physical ; Theoretical Chemistry
http://www.thermodynamics2015.org/wp-content/uploads/2015/09/Thermodynamics2015.pdf
Permanent Link: http://hdl.handle.net/11104/0257259File Download Size Commentary Version Access SKMBT_22316021511120.pdf 1 234.5 KB Publisher’s postprint open-access - 4.0456664 - 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
Permanent Link: http://hdl.handle.net/11104/0257157File Download Size Commentary Version Access SKMBT_22316021510280.pdf 6 213.4 KB Publisher’s postprint open-access - 5.0456662 - ÚCHP 2016 ES eng C - Conference Paper (international conference)
Moučka, F. - Smith, W.R. - Nezbeda, Ivo
Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
Book of Abstracts. Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.), s. 93-94. ISBN N.
R&D Projects: GA ČR GA15-19542S
Institutional support: RVO:67985858
Keywords : chemical potentials * molecular simulations * polarizable force fields
Subject RIV: CF - Physical ; Theoretical Chemistry
http://rua.ua.es/dspace/bitstream/10045/50110/1/Book_of_Abstracts_EQUIFASE_X_2015.pdf
Permanent Link: http://hdl.handle.net/11104/0257155File Download Size Commentary Version Access SKMBT_C22016021512091.pdf 1 799.7 KB Publisher’s postprint open-access - 6.0456661 - ÚCHP 2016 QA eng C - Conference Paper (international conference)
Moučka, F. - Smith, W.R. - Nezbeda, Ivo
Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
Book of Abstracts. Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.), s. 1. ISBN N.
[International Computational Science and Engineering Conference ICSEC 15 /1./. Doha, Quatar (QA), 11.05.2015-12.05.2015]
R&D Projects: GA ČR GA15-19542S
Institutional support: RVO:67985858
Keywords : polarizable force fields * solubility * electrolytes
Subject RIV: CF - Physical ; Theoretical Chemistry
http://icsec.qatar.tamu.edu/program/
Permanent Link: http://hdl.handle.net/11104/0257154 - 7.0444909 - ÚCHP 2016 GR eng C - Conference Paper (international conference)
Moučka, F. - Nezbeda, Ivo - Smith, W.R.
Prediction of Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions by Polarizable Models.
Book of Abstracts. Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.), s. 207. ISBN N.
[European Symposium on Applied Thermodynamics ESAT 2015 /28./. Athens (GR), 11.06.2015-14.06.2015]
Institutional support: RVO:67985858
Keywords : solubility * electrolyte * activity coefficients
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0247358File Download Size Commentary Version Access SKMBT_C22015061813451.pdf 1 337.3 KB Publisher’s postprint open-access - 8.0372297 - ÚCHP 2012 AT eng C - Conference Paper (international conference)
Jirsák, Jan - Škvor, J. - Moučka, F. - Smith, W.R. - Nezbeda, Ivo
Molecular-Level Simulation of Solubility and Speciation in Aqueous Electrolytes.
Abstract Volume. -: -, 2010, s. 91. ISBN N.
[International Symposium on Solubility Phenomena & Related Equilibrium Processes /14./. Leoben (AT), 25.07.2010-30.07.2010]
R&D Projects: GA AV ČR IAA400720802
Grant - others:NSERC(CA) OGP1041
Institutional research plan: CEZ:AV0Z40720504
Keywords : electrolytes * water * copper-chlorine cycle
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0205649File Download Size Commentary Version Access 20111128190758.pdf 0 42.9 KB Author’s postprint open-access - 9.0363327 - ÚCHP 2012 GR eng C - Conference Paper (international conference)
Trejos, V.M. - Lísal, Martin - Nezbeda, Ivo - Smith, W.R. - Figueroa-Gerstenmaier, S.
Thermodynamic Properties at Fixed Enthalpy for Alternative Refrigerants by Molecular Simulations.
Book of Abstracts. -, 2011, S.480-482. ISBN N.
[Thermodynamics 2011. Athens (GR), 31.08.2011-03.09.2011]
Institutional research plan: CEZ:AV0Z40720504
Keywords : monte carlo simulation * enthalpy * refrigerants
Subject RIV: CF - Physical ; Theoretical Chemistry
www.thermodynamics2011.org http://arl-repository.lib.cas.cz/nusl/UCHP-M/cav_un_epca-0363327_01.pdf
Permanent Link: http://hdl.handle.net/11104/0199290 - 10.0360771 - ÚCHP 2012 RU eng C - Conference Paper (international conference)
Smith, W.R. - Moučka, F. - Lísal, Martin
A Molecular Based Osmotic Ensemble Monte Carlo Simulation Method for Free Energy Solvation Curves and theDirect Calculation of Aqueous Electrolyte Solubility.
Book of Abstracts. Saint Petersburg: Saint Petersburg State University, 2011 - (Gotlib, I.; Victorov, A.; Smirnova, N.), s. 27. ISBN 5-85263-061-6.
[European Symposium on Applied Thermodynamics /25./. Saint Petersburg (RU), 24.06.2011-27.06.2011]
Institutional research plan: CEZ:AV0Z40720504
Keywords : general methodology * osmotic ensemble monte carlo * water molecules
Subject RIV: CF - Physical ; Theoretical Chemistry
http://arl-repository.lib.cas.cz/nusl/UCHP-M/cav_un_epca-0360771_01.pdf
Permanent Link: http://hdl.handle.net/11104/0198242