Second Virial Coefficients: A Route to Combining Rules?
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F17%3A00480911" target="_blank" >RIV/67985858:_____/17:00480911 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/17:43892844
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2016.1263763" target="_blank" >http://dx.doi.org/10.1080/00268976.2016.1263763</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2016.1263763" target="_blank" >10.1080/00268976.2016.1263763</a>
Alternative languages
Result language
angličtina
Original language name
Second Virial Coefficients: A Route to Combining Rules?
Original language description
The effect of combining rules on the second virial coefficient is systematically examined for a series of n-alkanes up to octane with the aim to assess the impact of the individual site–site interactions and to find potential general regularities. To describe the interactions of n-alkanes, we use the TraPPE-UA force field and examine the effect of deviations from the Lorentz–Berthelot combining rule, both separately for the energy and length scaling parameters of the Lennard-Jones potential, and for their combined change. The results reveal the different impacts of both site–site interactions and distance and energy scaling parameters on the cross virial coefficient, which can potentially be used in force field development. An attempt is also made to find a scaling that could provide a uniform result.
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
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA15-19542S" target="_blank" >GA15-19542S: Thermodynamics of polymer solutions: experiments meet theory and vice versa</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
9-12
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
1191-1199
UT code for WoS article
000401709200016
EID of the result in the Scopus database
2-s2.0-85006141180