Application of GC-SAFT EOS to polar systems using a segment approach

NguyenHuynh, D.; Passarello, Jean-Philippe; Tobaly, Pascal; Hemptinne, J.-C. de

doi:10.1016/j.fluid.2007.10.019

Cited by 125 publications

(186 citation statements)

References 37 publications

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“…As the equations of state correlate the pseudoexperimental data with increasing accuracy, however, the risk of fitting parameters to any systematic bias in the correlations increases. Moreover, a common issue with modern equations of state appear to be, that as the number of ad-145 justable parameters increases several parameter sets exist, which represent the pure compound properties within experimental error [12,13,20,35].…”

mentioning

confidence: 99%

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Bjørner

Kontogeorgis

2016

Fluid Phase Equilibria

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The cubic plus association (CPA) equation of state (EoS) is extended to include quadrupolar interactions. The quadrupolar term is based on a modification of the perturbation terms by Larsen et al. (Mol. Phys. 1977, 33, 4, 987) for a hard sphere fluid with a symmetric point quadrupole moment. The new quadrupolar CPA (qCPA) can be used without introducing any additional pure compound parameters. Alternatively a single additional adjustable parameter can be employed.To evaluate qCPA several pure compound properties are predicted. The model is furthermore evaluated for its ability to predict and correlate binary vapor-liquid equilibria (VLE) and liquid-liquid equilibria (LLE) of mixtures containing CO 2 and hydrocarbons, water, alcohols, or selected quadrupolar compounds.The results indicate that most pure compound property predictions are satisfactory but similar to other CPA approaches. When binary mixtures are con- qCPA can accurately correlate both the phase behaviour of CO 2 + hydrocarbon mixtures as well as mixtures of CO 2 + a self-associating compound.

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mentioning

confidence: 99%

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Bjørner

Kontogeorgis

2016

Fluid Phase Equilibria

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“…(1) to take into account the polarity of some of the species involved in this work (esters are dipolar, aromatics are quadrupolar). It has been shown that the use of such terms improves significantly the phase diagram representation if compared to the modeling obtain by neglecting multi-polar interactions [10].…”

Section: Equation Of Statementioning

confidence: 99%

“…It has been applied [5][6][7][8][9][10] with success to several kinds of compounds (non-polar, polar, for treating pure aromatics and alkanols. Systematic prediction tests were then carried out on various classes of ester containing mixtures VLE in order to appreciate the range of application of our model.…”

Section: Introductionmentioning

confidence: 99%

Predicting VLE of heavy esters and their mixtures using GC-SAFT

NguyenHuynh

Falaix

Passarello

et al. 2008

Fluid Phase Equilibria

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“…The need for an adequate description of such complex systems leads to development of group contribution versions of SAFT-based equations of state, [56][57][58][59][60][61][62] which represents an analogy of the standardized force-fields used in molecular simulations; the parameters describing the association are then considered as universal parameters for a whole class of compounds (usually with the exception of the first members of homological series). Recently, Ferrando et al 63 employed Monte Carlo simulations to obtain the fractions of molecules that do not participate in hydrogen bonding and used these values together with experimental coexistence data to determine the pure component parameters of Polar PerturbedChain SAFT equation of state.…”

Section: Introductionmentioning

confidence: 99%

Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach

Janeček

Paricaud

2013

The Journal of Chemical Physics

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The size distribution and topology of associated clusters for primary alcohols is studied using molecular dynamics simulations. Liquid ethanol, propanol, butanol, hexanol, and octanol are simulated at pressure P = 1 bar and temperatures T = 300 K, T = 350 K, and T = 400 K. The fractions of molecules with different sets of hydrogen bonded partners, the size of associated cluster and the site-site distribution functions between atoms participating on hydrogen bonding are extracted from simulated trajectories. For all alcohols longer than ethanol, the length of the alkyl chain has only a marginal effect on the association. Consequently, related properties like coordination numbers of hydroxyl group, size distribution of associates, or fractions of differently coordinated alcohol molecules are independent on the molecular size. Although we employed a force-field without involved polarizability, we observe a positive cooperativity of hydrogen bonding simply as a consequence of steric and electrostatic interactions. The size and topology of associates is analyzed within the frame of 3B model of statistical association fluid theory. Although this approach enables good thermodynamic description of systems containing associating compounds, several insufficiencies appear in the description at molecular level. © 2013 AIP Publishing LLC.[http://dx.doi.org/10.1063/1.4827107]

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Application of GC-SAFT EOS to polar systems using a segment approach

Cited by 125 publications

References 37 publications

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Predicting VLE of heavy esters and their mixtures using GC-SAFT

Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach

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