Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F15%3A43886636" target="_blank" >RIV/44555601:13440/15:43886636 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.4914461" target="_blank" >http://dx.doi.org/10.1063/1.4914461</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4914461" target="_blank" >10.1063/1.4914461</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation

Popis výsledku v původním jazyce

Using a newly developed grand canonical Monte Carlo approach based on fractional exchanges of dissolved ions and water molecules, we studied equilibrium partitioning of both components between laterally extended apolar confinements and surrounding electrolyte solution. Accurate calculations of the Hamiltonian and tensorial pressure components at anisotropic conditions in the pore required the development of a novel algorithm for a self-consistent correction of nonelectrostatic cut-off effects. At pore widths above the kinetic threshold to capillary evaporation, the molality of the salt inside the confinement grows in parallel with that of the bulk phase, but presents a nonuniform width-dependence, being depleted at some and elevated at other separations. The presence of the salt enhances the layered structure in the slit and lengthens the range of inter-wall pressure exerted by the metastable liquid. Solvation pressure becomes increasingly repulsive with growing salt molality in the su

Název v anglickém jazyce

Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation

Popis výsledku anglicky

Using a newly developed grand canonical Monte Carlo approach based on fractional exchanges of dissolved ions and water molecules, we studied equilibrium partitioning of both components between laterally extended apolar confinements and surrounding electrolyte solution. Accurate calculations of the Hamiltonian and tensorial pressure components at anisotropic conditions in the pore required the development of a novel algorithm for a self-consistent correction of nonelectrostatic cut-off effects. At pore widths above the kinetic threshold to capillary evaporation, the molality of the salt inside the confinement grows in parallel with that of the bulk phase, but presents a nonuniform width-dependence, being depleted at some and elevated at other separations. The presence of the salt enhances the layered structure in the slit and lengthens the range of inter-wall pressure exerted by the metastable liquid. Solvation pressure becomes increasingly repulsive with growing salt molality in the su

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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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

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

142

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

124705-124715

Kód UT WoS článku

000352316700045

EID výsledku v databázi Scopus

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