Salt and Water Uptake in Nanoconfinement under Applied Electric Field: An Open Ensemble Monte Carlo Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F15%3A43886793" target="_blank" >RIV/44555601:13440/15:43886793 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.jpcc.5b04725" target="_blank" >http://dx.doi.org/10.1021/acs.jpcc.5b04725</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.5b04725" target="_blank" >10.1021/acs.jpcc.5b04725</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Salt and Water Uptake in Nanoconfinement under Applied Electric Field: An Open Ensemble Monte Carlo Study

Popis výsledku v původním jazyce

Permeation of electrolytes in nanoporous materials underlies many applications in energy and materials technologies. Wetting of apolar nanopores can be enhanced by electric field, attracting water and ions from unperturbed electrolyte bath. We study absorption of water and NaCl in the pores by Expanded Ensemble Grand Canonical Monte Carlo simulation, which implements particle insertions and deletions through incremental changes in particles' coupling with the system. We determine the uptake of water andions in the pores, and concomitant changes in pore thermodynamics, as functions of field strength in the pore and salinity in the external bath. Pressure increase and reduction of wetting free energy, ?, in the pore intensify near-quadratically with thefield. Surprisingly, the influence of bulk salinity on ? can change qualitatively with pore width and field strength. Conforming to Gibbs adsorption isotherm, narrow pores with salt molality below that of the bath experience an increase

Název v anglickém jazyce

Salt and Water Uptake in Nanoconfinement under Applied Electric Field: An Open Ensemble Monte Carlo Study

Popis výsledku anglicky

Permeation of electrolytes in nanoporous materials underlies many applications in energy and materials technologies. Wetting of apolar nanopores can be enhanced by electric field, attracting water and ions from unperturbed electrolyte bath. We study absorption of water and NaCl in the pores by Expanded Ensemble Grand Canonical Monte Carlo simulation, which implements particle insertions and deletions through incremental changes in particles' coupling with the system. We determine the uptake of water andions in the pores, and concomitant changes in pore thermodynamics, as functions of field strength in the pore and salinity in the external bath. Pressure increase and reduction of wetting free energy, ?, in the pore intensify near-quadratically with thefield. Surprisingly, the influence of bulk salinity on ? can change qualitatively with pore width and field strength. Conforming to Gibbs adsorption isotherm, narrow pores with salt molality below that of the bath experience an increase

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

The journal of physical chemistry C

ISSN

1932-7447

e-ISSN

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Svazek periodika

119

Číslo periodika v rámci svazku

35

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

20416-20425

Kód UT WoS článku

000360947800022

EID výsledku v databázi Scopus

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