Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F17%3A00480402" target="_blank" >RIV/67985858:_____/17:00480402 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4993572" target="_blank" >http://dx.doi.org/10.1063/1.4993572</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4993572" target="_blank" >10.1063/1.4993572</a>
Alternative languages
Result language
angličtina
Original language name
Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities.
Original language description
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients, and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for systems composed of complex molecules whose force fields (FFs) are characterized by a combination of intramolecular and intermolecular terms. The calculation of a thermodynamic property for a system whose molecules are described by such a FF involves the calculation of the residual property prior to its addition to the corresponding ideal-gas property, the latter of which is separately calculated, either using thermochemical compilations or nowadays accurate quantum mechanical calculations. Although the simulation of a volumetric residual property proceeds by simply replacing the intermolecular FF in the rigid molecule case by the total (intramolecular plus intermolecular) FF, this is not the case for a caloric property. We describe the correct methodology required to perform such calculations and illustrate it in this paper for the case of the internal energy and the enthalpy and their corresponding molar heat capacities. We provide numerical results for c(P), one of the most important caloric properties. We also consider approximations to the correct calculation procedure previously used in the literature and illustrate their consequences for the examples of the relatively simple molecule 2-propanol, CH3CH(OH)CH3, and for the more complex molecule monoethanolamine, HO(CH2)(2)NH2, an important fluid used in carbon capture.
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
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
147
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
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UT code for WoS article
000406129100029
EID of the result in the Scopus database
2-s2.0-85025167518