Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F15%3A43886720" target="_blank" >RIV/44555601:13440/15:43886720 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/67985858:_____/16:00472545 RIV/44555601:13440/16:43888027

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.fluid.2015.05.012" target="_blank" >http://dx.doi.org/10.1016/j.fluid.2015.05.012</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.fluid.2015.05.012" target="_blank" >10.1016/j.fluid.2015.05.012</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl

Popis výsledku v původním jazyce

The osmotic pressure, ?, is an important thermodynamic property of aqueous electrolyte solutions, which is intimately related to the activity of the water solvent, and is sensitive to the details of the force field used in molecular simulations of such systems. Its calculation in the most important case of discrete water models has received scant attention in the literature; the only existing method involves a special-purpose molecular dynamics approach implementing virtual semi-permeable membranes separating solution and solvent phases. Here, we develop and demonstrate a new thermodynamically based approach utilizing simulation results for the salt chemical potential, ? s , and for the solution specific volume, vm. The methodology may also be used inprinciple to calculate the activity of water and of the electrolyte from simulation data for ? and vm. We demonstrate our approach in the case of aqueous NaCl solutions at ambient conditions by calculating new results for both ? and the r

Název v anglickém jazyce

Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl

Popis výsledku anglicky

The osmotic pressure, ?, is an important thermodynamic property of aqueous electrolyte solutions, which is intimately related to the activity of the water solvent, and is sensitive to the details of the force field used in molecular simulations of such systems. Its calculation in the most important case of discrete water models has received scant attention in the literature; the only existing method involves a special-purpose molecular dynamics approach implementing virtual semi-permeable membranes separating solution and solvent phases. Here, we develop and demonstrate a new thermodynamically based approach utilizing simulation results for the salt chemical potential, ? s , and for the solution specific volume, vm. The methodology may also be used inprinciple to calculate the activity of water and of the electrolyte from simulation data for ? and vm. We demonstrate our approach in the case of aqueous NaCl solutions at ambient conditions by calculating new results for both ? and the r

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GP13-35793P" target="_blank" >GP13-35793P: Studium elektrosmáčení: Počítačové simulace vodných roztoků elektrolytů v otevřeném statistickém souboru, omezené geometrii a elektrickém poli</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

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

407

Číslo periodika v rámci svazku

March 04, 2015

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

76-83

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—