Structure of Simple Dipolar Water-Like Fluids: Primitive Model and Hard Tetrahedra.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F21%3A00550769" target="_blank" >RIV/67985858:_____/21:00550769 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/21:43896425

Result on the web

<a href="https://www.frontiersin.org/articles/10.3389/fchem.2021.783741/full" target="_blank" >https://www.frontiersin.org/articles/10.3389/fchem.2021.783741/full</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3389/fchem.2021.783741" target="_blank" >10.3389/fchem.2021.783741</a>

Result language

angličtina

Original language name

Structure of Simple Dipolar Water-Like Fluids: Primitive Model and Hard Tetrahedra.

Original language description

Dipolar versions of two qualitatively different types of simple short range model fluids which exhibit the phenomenon of hydrogen bonding and which could thus serve as a reference in equations of state for associating fluids have been considered: the primitive model of water descending from the TIP4P model and the fluid of hard tetrahedra. The hydrogen bonding structure exhibited by the latter model results from purely repulsive interactions whereas in the first model the hydrogen bonding interaction is explicitly incorporated in the model. Since the water molecules bear a strong dipole moment, the effect of the added dipole-dipole interaction on the structure of the two short-range models is therefore examined considering them both in the full and screened dipole-dipole modifications. It is found that the hydrogen bonding structure in the primitive model resulting from the site-site interactions is so strong that the additional dipole-dipole interaction has only a marginal effect on its structure and contributes thus only to the internal energy. On the contrary, even only a weak dipole-dipole interaction destroys the original hydrogen bonding structure of the hard tetrahedron fluid, to preserve it, a screened dipole-dipole interaction has to be used in the equation of state development.

Czech name

—

Czech description

—

Type

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

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA20-06825S" target="_blank" >GA20-06825S: Application of ionic liquid as azeotrope breakers: Experiments, simulations, and modeling</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2021

Confidentiality

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

Name of the periodical

Frontiers in Chemistry

ISSN

2296-2646

e-ISSN

2296-2646

Volume of the periodical

97

Issue of the periodical within the volume

7 DEC

Country of publishing house

CH - SWITZERLAND

Number of pages

10

Pages from-to

783741

UT code for WoS article

000743040400001

EID of the result in the Scopus database

2-s2.0-85121602293