Single Particle Dynamics at the Liquid-Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl4 System

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00521910" target="_blank" >RIV/61388963:_____/20:00521910 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10642" target="_blank" >https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10642</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.9b10642" target="_blank" >10.1021/acs.jpcc.9b10642</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Single Particle Dynamics at the Liquid-Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl4 System

Popis výsledku v původním jazyce

We investigate the single particle dynamics in the molecular layers at the interface between two immiscible liquids by computer simulation, using water and carbon tetrachloride (CCl4) as two prototypical fluids. The steric restriction, imposed by the presence of CCl4, slows down the dynamics of the surface water molecules, and vice versa, as compared with the corresponding liquid-vapor interfaces. The presence of CCl4, however, restricts also the orientational freedom of the surface water molecules, resulting in fewer inlayer and more out-of-layer hydrogen-bonded neighbors, eventually promoting the exchange of water molecules between the surface layer and the bulk phase. On the contrary, the vicinity of the aqueous phase stabilizes the CCl4 molecules in the surface layer, resulting in a considerably larger mean surface residence time with respect to the liquid-vapor interface of CCl4. All of these results consistently show that the interface between the two liquids is, in terms of dynamical properties, of monomolecular width, as in this respect the second layer already behaves very similarly to the bulk liquid phase.

Název v anglickém jazyce

Single Particle Dynamics at the Liquid-Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl4 System

Popis výsledku anglicky

We investigate the single particle dynamics in the molecular layers at the interface between two immiscible liquids by computer simulation, using water and carbon tetrachloride (CCl4) as two prototypical fluids. The steric restriction, imposed by the presence of CCl4, slows down the dynamics of the surface water molecules, and vice versa, as compared with the corresponding liquid-vapor interfaces. The presence of CCl4, however, restricts also the orientational freedom of the surface water molecules, resulting in fewer inlayer and more out-of-layer hydrogen-bonded neighbors, eventually promoting the exchange of water molecules between the surface layer and the bulk phase. On the contrary, the vicinity of the aqueous phase stabilizes the CCl4 molecules in the surface layer, resulting in a considerably larger mean surface residence time with respect to the liquid-vapor interface of CCl4. All of these results consistently show that the interface between the two liquids is, in terms of dynamical properties, of monomolecular width, as in this respect the second layer already behaves very similarly to the bulk liquid phase.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

124

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

2039-2049

Kód UT WoS článku

000509438600031

EID výsledku v databázi Scopus

2-s2.0-85078455257