Extension of polar GC-SAFT to systems containing some oxygenated compounds: Application to ethers, aldehydes and ketones

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

doi:10.1016/j.fluid.2011.04.009

Cited by 51 publications

(38 citation statements)

References 175 publications

(147 reference statements)

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“…In order to make this model predictive, the parameters of a molecule can be determined from parameters of its different segments. The resulting EoS is called Group Contribution PC-SAFT [23][24][25][26]. Given that this article is concerned more with the presentation of experimental data and partly on thermodynamic modeling of molecules related to biomass treatment, the reader is invited to read relevant papers [23][24][25][26] in literature for a complete description of the GC-PPC-SAFT EoS and its parameterization.…”

Section: Gc-pc Saft Eosmentioning

confidence: 99%

Equilibrium data and GC-PC SAFT predictions for furanic extraction

Auger

Coquelet

Valtz

et al. 2016

Fluid Phase Equilibria

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International audienceThe present study concerns phase equilibria measurements involving oxygenated components (furan and furfural) and potential solvents of extraction (n-hexane, ethanol and n-octanol) using an ebulli-ometer at atmospheric pressure. New liquid-liquid equilibrium data concerning the ternary system furan þ furfural þ n-hexane are also presented. The experimental technique used for the liquid-liquid equilibrium measurements is based on the static analytic method. The two liquid phases are sampled using a syringe and analyzed using gas chromatograph. Two thermodynamic approaches are considered for the data treatment: the first considers a dissymmetric approach using the NRTL activity coefficient model, and the second considers a group contribution model based on the PC-SAFT EoS (GC-PPC SAFT). The experimentally measured data were successfully correlated with the models proposed

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Section: Gc-pc Saft Eosmentioning

confidence: 99%

Equilibrium data and GC-PC SAFT predictions for furanic extraction

Auger

Coquelet

Valtz

et al. 2016

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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“…Physically consistent approaches have been used in select applications of the CPA [21], GCA [22], GC-SAFT [23,24], PC-SAFT [25,26] and SAFT-γ-Mie [27] equations of state, where a range of Type II components have been successfully modelled by considering proton acceptor sites only.…”

Section: Modified Approaches For Solvationmentioning

confidence: 99%

“…The first discrepancy arises over the treatment of molecular dipoles: while the GC-SAFT [23,24] and PC-SAFT [25,26] approaches account for dipolar interactions, the SAFT-γ-Mie approach…”

Section: Modified Approaches For Solvationmentioning

confidence: 99%

Accounting for cross association in non-self-associating species using a physically consistent SAFT-VR Mie approach

Cripwell

Kruger

Burger

2019

Fluid Phase Equilibria

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show abstract

Extension of polar GC-SAFT to systems containing some oxygenated compounds: Application to ethers, aldehydes and ketones

Cited by 51 publications

References 175 publications

Equilibrium data and GC-PC SAFT predictions for furanic extraction

Equilibrium data and GC-PC SAFT predictions for furanic extraction

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

Accounting for cross association in non-self-associating species using a physically consistent SAFT-VR Mie approach

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