Structure of liquids from reference hard body fluids: Additive versus non-additive hard body models
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F25%3A43899098" target="_blank" >RIV/44555601:13440/25:43899098 - isvavai.cz</a>
Result on the web
<a href="https://pubs.aip.org/aip/jcp/article/162/16/164505/3344878/Structure-of-liquids-from-reference-hard-body" target="_blank" >https://pubs.aip.org/aip/jcp/article/162/16/164505/3344878/Structure-of-liquids-from-reference-hard-body</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0253528" target="_blank" >10.1063/5.0253528</a>
Alternative languages
Result language
angličtina
Original language name
Structure of liquids from reference hard body fluids: Additive versus non-additive hard body models
Original language description
Following the early simulation results for simple liquids, various hard body fluids have been used in molecular-based equations of state as a leading/reference term. This has been justified for normal liquids by the similarity of their structure, but for polar and associating ones, a direct application of hard body models has not been considered so far. Viewing the hard body models, fused-hard-sphere bodies, as simple geometrical objects, their mutual interaction is additive. However, when accounting for the mutual effect of the site?site interactions, the individual hard sphere?hard sphere interactions may become non-additive, and consequently, the resulting interaction between the hard bodies becomes non-additive, which may also affect their structure. The effect of the non-additivity on the structural properties, the site?site and dipole?dipole correlation functions are analyzed in detail by considering three polar fluids, quadrupolar carbon dioxide, dipolar acetonitrile, and acetone, as well as two associating fluids, methanol and water. The modification of the mutual geometry in the non-additive models leads to differences both in their structural and orientation correlations. The comparison of the structure of the non-additive purely repulsive hard-body models with those of the empirical models of the chosen real liquids shows surprising similarities, which extends the possibilities of the direct application of the hard-body fluids as reference systems in perturbation theories.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
Project
<a href="/en/project/GA22-03380S" target="_blank" >GA22-03380S: Aqueous mixtures with salts under extreme conditions – accurate experiments, molecular simulations and modeling</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2025
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
1089-7690
Volume of the periodical
2025
Issue of the periodical within the volume
162
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
"nestrankovano"
UT code for WoS article
001476941700022
EID of the result in the Scopus database
2-s2.0-105003322915