Structure and single particle dynamics of the vapour-liquid interface of acetone-CO2 mixtures

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00542155" target="_blank" >RIV/61388963:_____/21:00542155 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/j.molliq.2021.116091" target="_blank" >https://doi.org/10.1016/j.molliq.2021.116091</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2021.116091" target="_blank" >10.1016/j.molliq.2021.116091</a>

Result language

angličtina

Original language name

Structure and single particle dynamics of the vapour-liquid interface of acetone-CO2 mixtures

Original language description

Molecular dynamics computer simulations of the liquid-vapour interface of acetone-CO2 mixtures are performed in the canonical (N,V,T) ensemble at 30 thermodynamic state points, ranging from 280 to 460 K and from about 10 to 116 bar, covering the entire composition range from neat CO2 to neat acetone. The molecules forming the first layer at the molecularly rough liquid surface as well as those of the next three subsurface molecular layers have been identified by the ITIM method, and the surface properties of the liquid phase are analyzed in a layer-wise manner. The arrangement of the molecules both within the macroscopic plane of the interface and along its normal axis, as well as their surface orientation and single particle dynamics at the liquid surface are analyzed in detail. It is found that, in accordance with their higher affinity to the vapour phase, CO2 molecules are enriched at the liquid surface, moreover, even within the surface layer they prefer to occupy positions that are more exposed to the bulk vapour phase than those preferred by acetone. In other words, within the molecularly wavy surface layer, CO2 molecules prefer to stay at the crests, while acetone molecules prefer to stay in the troughs. On the other hand, the lateral arrangement of the surface molecules is found to be more or less random. Both molecules prefer to stay perpendicular to the liquid surface, but this preference only involves the first molecular layer, and this preference is governed by the electrostatic interaction of the surface molecules. Both molecules perform considerable lateral diffusion at the liquid surface during their stay there, this diffusion being faster for the CO2 than for the acetone molecules, but not as much faster than in the bulk liquid phase.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Volume of the periodical

334

Issue of the periodical within the volume

Jul 15

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

14

Pages from-to

116091

UT code for WoS article

000661396500069

EID of the result in the Scopus database

2-s2.0-85104584753