Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F18%3A43894144" target="_blank" >RIV/44555601:13440/18:43894144 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/18:43916875
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0378381218301067" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0378381218301067</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.fluid.2018.03.006" target="_blank" >10.1016/j.fluid.2018.03.006</a>

Result language
angličtina
Original language name
Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions
Original language description
We review progress in the development and application of molecular simulation methodology to predict the thermodynamic properties of aqueous electrolytes, focussing on work published since our previous review along similar lines [I. Nezbeda, et al., Mol. Phys. 114 (2016) 1665]. We consider such developments in the context of the use of Monte Carlo (MC) or Molecular Dynamics (MD) simulation methodologies using classical force fields. Special attention is paid to the incorporation of charge scaling approaches in the force fields, as well as to the simulation methodology used to compute solubility and osmotic pressure, and the use of the latter quantity to calculate the water activity and osmotic coefficient, and the electrolyte activity coefficient. We emphasize the importance of the statistical analysis of thermodynamic properties obtained from simulation data, and illustrate it with an example analyzing simulation osmotic pressure and electrolyte chemical potential data.
Czech name
—
Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/GA15-12386S" target="_blank" >GA15-12386S: Dynamics and (Photo)Chemistry of Pollutants at the Ice/Air and Water/Air Interfaces by Experiment and Theory</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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