2019
DOI: 10.1016/j.molliq.2019.01.151
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Comparison of SAFT-VR-Mie and CP-PC-SAFT in predicting phase behavior of associating systems III. Aliphatic hydrocarbons - 1-propanol, 1-butanol and 1-pentanol

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Cited by 13 publications
(10 citation statements)
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“…We were totally convinced by this approach and decided to propose a somehow similar classification of binary systems but giving more emphasis on the associating character of the pure compounds, i.e., on their ability to be involved in a hydrogen bond, rather than on their polarity. Indeed, the various publications devoted to the CPA or SAFT EoSs clearly indicate that an actual scientific challenge for EoSs is their ability to properly describe the very complex association phenomena.…”
Section: Criterion To Build a Benchmark Databasementioning
confidence: 99%
“…We were totally convinced by this approach and decided to propose a somehow similar classification of binary systems but giving more emphasis on the associating character of the pure compounds, i.e., on their ability to be involved in a hydrogen bond, rather than on their polarity. Indeed, the various publications devoted to the CPA or SAFT EoSs clearly indicate that an actual scientific challenge for EoSs is their ability to properly describe the very complex association phenomena.…”
Section: Criterion To Build a Benchmark Databasementioning
confidence: 99%
“…Both CP-PC-SAFT and SAFT-VR-Mie have already been described in great detail. Therefore, this discussion will be restricted to aspects relevant to the current investigation. CP-PC-SAFT is an extensively modified version of PC-SAFT, which is free of undesired numerical pitfalls and whose three nonassociative molecular parameters, namely, m (the effective number of segments, dimensionless), σ (the segment diameter, Å), and ε / k B (the segment energy parameter divided by the Boltzmann’s constant, K ) are numerically solved at three experimental points, namely, one low-temperature liquid density datum along with T c and P c .…”
Section: Theorymentioning
confidence: 99%
“…The latter approach, designated as SAFT-VR-Mie (DD) is also included in the current study. Following the previous investigations, the corresponding state (CS) correlation by Mejía et al has been implemented for estimating the molecular parameters of nonassociative compounds. All of the calculations were performed in the Mathematica software and the relevant routines can be obtained from the authors on request.…”
Section: Theorymentioning
confidence: 99%
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“…As well known, the pure compound parameterization is particularly important for modeling the phase behavior of mixtures, especially in the cases of associative and/or polar molecules. Indeed, several sets of parameters can be equivalent for pure compounds but yield different results for phase equilibria mixtures. Besides that, the ordinary parameterization procedures can be irrelevant for DESs, since most of the available data are mainly restricted to the homogenous liquid phases or vapor pressures . Thus far, Zubeir et al have proposed two strategies for applying the PC-SAFT EoS , to the systems of DESs.…”
Section: Introductionmentioning
confidence: 99%