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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60461373:22340/18:43916875

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA15-12386S" target="_blank" >GA15-12386S: Dynamika a (foto)chemie polutantů na rozhraních led/vzduch a voda/vzduch z experimentu i teorie</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Fluid Phase Equilibria

ISSN

0378-3812

e-ISSN

—

Svazek periodika

2018

Číslo periodika v rámci svazku

466

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

19-30

Kód UT WoS článku

000431157300004

EID výsledku v databázi Scopus

2-s2.0-85044106188