Surface Segregation in a Binary Mixture of Ionic Liquids: Comparison between High-Resolution RBS Measurements and Molecular Dynamics Simulations.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F16%3A00465356" target="_blank" >RIV/67985858:_____/16:00465356 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60076658:12110/16:43891570 RIV/44555601:13440/16:43888230

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.4967260" target="_blank" >http://dx.doi.org/10.1063/1.4967260</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4967260" target="_blank" >10.1063/1.4967260</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Surface Segregation in a Binary Mixture of Ionic Liquids: Comparison between High-Resolution RBS Measurements and Molecular Dynamics Simulations.

Popis výsledku v původním jazyce

Surface structure of equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)nimide ([C2C1Im][Tf2N]) and 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2C1Im][BF4]) is studied using high-resolution Rutherford backscattering spectroscopy (HRBS) and molecular dynamics (MD) simulations. Both HRBS and MD simulations show enrichment of [Tf2N] in the first molecular layer although the degree of enrichment observed by HRBS is more pronounced thannthat predicted by theMDsimulation. In the subsurface region, MD simulation shows a small depletion of [Tf2N] while HRBS shows a small enrichment here. This discrepancy is partially attributed to the artifact of the MD simulations. Since the number of each ion is fixed in a finite-size simulation box, surface enrichment of particular ion results in its artificial depletion in the subsurface region.

Název v anglickém jazyce

Surface Segregation in a Binary Mixture of Ionic Liquids: Comparison between High-Resolution RBS Measurements and Molecular Dynamics Simulations.

Popis výsledku anglicky

Surface structure of equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)nimide ([C2C1Im][Tf2N]) and 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2C1Im][BF4]) is studied using high-resolution Rutherford backscattering spectroscopy (HRBS) and molecular dynamics (MD) simulations. Both HRBS and MD simulations show enrichment of [Tf2N] in the first molecular layer although the degree of enrichment observed by HRBS is more pronounced thannthat predicted by theMDsimulation. In the subsurface region, MD simulation shows a small depletion of [Tf2N] while HRBS shows a small enrichment here. This discrepancy is partially attributed to the artifact of the MD simulations. Since the number of each ion is fixed in a finite-size simulation box, surface enrichment of particular ion results in its artificial depletion in the subsurface region.

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/GA16-12291S" target="_blank" >GA16-12291S: Hierarchický přístup ke studiu rovnováhy mezi pevnou a kapalnou fází v komplexních systémech: teorie, simulace a experiment</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

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

—

Svazek periodika

145

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

—

Kód UT WoS článku

000388616100034

EID výsledku v databázi Scopus

2-s2.0-84995578412