Investigation of the liquid-vapour interface of aqueous methylamine solutions by computer simulation methods

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00508960" target="_blank" >RIV/61388963:_____/19:00508960 - isvavai.cz</a>

Result on the web

<a href="https://www.sciencedirect.com/science/article/abs/pii/S0167732219318161?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/abs/pii/S0167732219318161?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2019.110978" target="_blank" >10.1016/j.molliq.2019.110978</a>

Result language

angličtina

Original language name

Investigation of the liquid-vapour interface of aqueous methylamine solutions by computer simulation methods

Original language description

Molecular dynamics simulations of the liquid-vapour interface of water-methylamine mixtures of eight different compositions, including neat water, are performed on the canonical (N,V,T) ensemble at 280 K. The molecules constituting the first three individual molecular layers beneath the liquid surface are identified by the Identification of the Truly Interfacial Molecules (ITIM) method. The results indicate that methylamine molecules are strongly adsorbed in the first, and somewhat depleted in the second molecular layer, while the composition of the third layer agrees well with that of the bulk liquid phase. On the other hand, methylamine molecules do not show considerable self-association within the surface layer. The orientational preferences of the methyl amine molecules at the liquid surface are clearly governed by the requirement of maximizing their hydrogen bonding interaction. As a consequence, methylamine molecules point by their apolar CH3 group straight to the vapour, while by the potential hydrogen bonding directions of the NH2 group flatly to the liquid phase. Further, within the surface layer, methylamine molecules stay, on average, noticeably farther from the bulk liquid phase than waters. Increasing methylamine mole fraction leads to the gradual breaking up of the lateral percolating H-bonding network of the surface molecules. Finally, methylamine molecules accelerate, while water molecules slow down the exchange of both species between the liquid surface and the bulk liquid phase. Further, methyl amine molecules slow down the lateral diffusion of each other, and even prevent water molecules from showing noticeable lateral diffusion within the surface layer. The reason for this latter effect is that the mean residence time of the water molecules at the liquid surface becomes considerably shorter than the characteristic time of their lateral diffusion in the presence of methylamine.

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

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

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

288

Issue of the periodical within the volume

Aug 15

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

14

Pages from-to

110978

UT code for WoS article

000480664700075

EID of the result in the Scopus database

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