Počet záznamů: 1  

Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities.

  1. 1.
    SYSNO ASEP0480402
    Druh ASEPJ - Článek v odborném periodiku
    Zařazení RIVJ - Článek v odborném periodiku
    Poddruh JČlánek ve WOS
    NázevProperties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities.
    Tvůrce(i) Smith, W.R. (CA)
    Jirsák, Jan (UCHP-M) RID, ORCID, SAI
    Nezbeda, Ivo (UCHP-M) RID, ORCID, SAI
    Qi, W. (CA)
    Číslo článku034508
    Zdroj.dok.Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
    Roč. 147, č. 3 (2017)
    Poč.str.12 s.
    Jazyk dok.eng - angličtina
    Země vyd.US - Spojené státy americké
    Klíč. slovathermodynamic derivative properties ; linear contraint solver ; monte-carlo simulation
    Vědní obor RIVCF - Fyzikální chemie a teoretická chemie
    Obor OECDPhysical chemistry
    CEPGA15-19542S GA ČR - Grantová agentura ČR
    Institucionální podporaUCHP-M - RVO:67985858
    UT WOS000406129100029
    EID SCOPUS85025167518
    DOI10.1063/1.4993572
    AnotaceThe 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.
    PracovištěÚstav chemických procesů
    KontaktEva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
    Rok sběru2018
Počet záznamů: 1  

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