Surface Segregation in a Binary Mixture of Ionic Liquids: Comparison between High-Resolution RBS Measurements and Molecular Dynamics Simulations.
The result's identifiers
Result code in 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>
Alternative codes found
RIV/60076658:12110/16:43891570 RIV/44555601:13440/16:43888230
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Surface Segregation in a Binary Mixture of Ionic Liquids: Comparison between High-Resolution RBS Measurements and Molecular Dynamics Simulations.
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA16-12291S" target="_blank" >GA16-12291S: Hierarchical approach to the study of solid-fluid equilibria in complex system: theory, simulation and experiment</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
145
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
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UT code for WoS article
000388616100034
EID of the result in the Scopus database
2-s2.0-84995578412