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- W4367173079 abstract "We study the global phase behaviour of n-alkanes applying Wertheim's first order thermodynamic perturbation theory (TPT1). The molecules are modelled as homonuclear chains comprised of m freely jointed spherical segments interacting via the Lennard-Jones potential. Vega et al. [J. Chem. Phys. 116, 17 (2002)] have shown that the TPT1 is suitable to treat solid phases as well as fluid phases when model chains are considered, but that the adoption of a fully flexible chain model leads to the under-prediction of triple point temperatures and overestimation of the fluid ranges in comparison to experiment. Here, we propose a model in which a different number of segments are used to treat the fluid and the solid phase. The number of segments used to model the molecules in the fluid phase mf, and the LJ monomer potential parameters σ and ε are taken from published soft-SAFT values, whereas in the case of the solid phase a reduced temperature-dependent effective chain length ms(T∗) is determined through a minimisation between theoretical and experimental liquid-solid phase equilibrium data. We refer to this model as effective-solid TPT1 (es-TPT1). We use the model proposed to calculate the solid–liquid–vapour phase diagrams of several n-alkanes and compare with experimental data. In the approach proposed, the conformation of chains in the solid phase is decoupled from the fluid phase, and an excellent description of the melting properties, as well as accurate predictions of the triple point temperatures for the n-alkanes examined is obtained. This simple solution provides an avenue to model the solid–liquid–vapour phase behaviour of other real substances in a TPT1 framework, and hence within the SAFT family of equations." @default.
- W4367173079 created "2023-04-28" @default.
- W4367173079 creator A5025873698 @default.
- W4367173079 creator A5051828095 @default.
- W4367173079 creator A5090685950 @default.
- W4367173079 date "2023-04-27" @default.
- W4367173079 modified "2023-09-30" @default.
- W4367173079 title "Modelling the solid–liquid–vapour phase behaviour of <i>n</i>-alkanes in a TPT-1 framework" @default.
- W4367173079 cites W1964899949 @default.
- W4367173079 cites W1968033316 @default.
- W4367173079 cites W1970477210 @default.
- W4367173079 cites W1970772584 @default.
- W4367173079 cites W1972839841 @default.
- W4367173079 cites W1977933877 @default.
- W4367173079 cites W1980061726 @default.
- W4367173079 cites W1980129209 @default.
- W4367173079 cites W1981857247 @default.
- W4367173079 cites W1982657447 @default.
- W4367173079 cites W1982759430 @default.
- W4367173079 cites W1986940276 @default.
- W4367173079 cites W1991592737 @default.
- W4367173079 cites W1993641157 @default.
- W4367173079 cites W1995616312 @default.
- W4367173079 cites W1996013733 @default.
- W4367173079 cites W1997975249 @default.
- W4367173079 cites W1998137558 @default.
- W4367173079 cites W1999586825 @default.
- W4367173079 cites W2000037505 @default.
- W4367173079 cites W2001849386 @default.
- W4367173079 cites W2007559485 @default.
- W4367173079 cites W2008418858 @default.
- W4367173079 cites W2015797561 @default.
- W4367173079 cites W2017353765 @default.
- W4367173079 cites W2019280981 @default.
- W4367173079 cites W2028602090 @default.
- W4367173079 cites W2031107710 @default.
- W4367173079 cites W2032717196 @default.
- W4367173079 cites W2033072641 @default.
- W4367173079 cites W2034002438 @default.
- W4367173079 cites W2035140156 @default.
- W4367173079 cites W2037929372 @default.
- W4367173079 cites W2041278780 @default.
- W4367173079 cites W2042921792 @default.
- W4367173079 cites W2050289903 @default.
- W4367173079 cites W2050294847 @default.
- W4367173079 cites W2051381895 @default.
- W4367173079 cites W2060422240 @default.
- W4367173079 cites W2062628601 @default.
- W4367173079 cites W2063258059 @default.
- W4367173079 cites W2063477305 @default.
- W4367173079 cites W2065634813 @default.
- W4367173079 cites W2067153323 @default.
- W4367173079 cites W2076941447 @default.
- W4367173079 cites W2078402834 @default.
- W4367173079 cites W2080046646 @default.
- W4367173079 cites W2081316790 @default.
- W4367173079 cites W2082481763 @default.
- W4367173079 cites W2083226986 @default.
- W4367173079 cites W2085103785 @default.
- W4367173079 cites W2085714425 @default.
- W4367173079 cites W2086829114 @default.
- W4367173079 cites W2090844797 @default.
- W4367173079 cites W2097494644 @default.
- W4367173079 cites W2103608082 @default.
- W4367173079 cites W2105898331 @default.
- W4367173079 cites W2109689609 @default.
- W4367173079 cites W2110705873 @default.
- W4367173079 cites W2136617659 @default.
- W4367173079 cites W2138281025 @default.
- W4367173079 cites W2138737003 @default.
- W4367173079 cites W2150547770 @default.
- W4367173079 cites W2153533877 @default.
- W4367173079 cites W2166780360 @default.
- W4367173079 cites W2168725496 @default.
- W4367173079 cites W2315962322 @default.
- W4367173079 cites W2326650997 @default.
- W4367173079 cites W2332365892 @default.
- W4367173079 cites W2476728578 @default.
- W4367173079 cites W2505186267 @default.
- W4367173079 cites W273362395 @default.
- W4367173079 cites W2753908010 @default.
- W4367173079 cites W2806240472 @default.
- W4367173079 cites W2886410468 @default.
- W4367173079 cites W2956148270 @default.
- W4367173079 cites W3119411869 @default.
- W4367173079 cites W3122221244 @default.
- W4367173079 cites W3136535356 @default.
- W4367173079 cites W4229829504 @default.
- W4367173079 cites W4230161774 @default.
- W4367173079 cites W4239609515 @default.
- W4367173079 cites W4245847187 @default.
- W4367173079 cites W4246447715 @default.
- W4367173079 cites W4247272913 @default.
- W4367173079 cites W4248300490 @default.
- W4367173079 cites W4252387169 @default.
- W4367173079 cites W4255916494 @default.
- W4367173079 doi "https://doi.org/10.1080/00268976.2023.2204150" @default.
- W4367173079 hasPublicationYear "2023" @default.
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