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

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

doi:10.1016/j.fluid.2007.11.013

Cited by 83 publications

(98 citation statements)

References 87 publications

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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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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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“…An advantage of having parameters with physical meaning as in SAFT equations is that their physical trend can be investigated within the same chemical family [13,39,40]. Therefore, as in previous works [35,37], the three molecular parameters m, m 3 and mε and the crossover parameters L and are linearly correlated (correlation coefficient higher than 0.99) with the molecular weight M W of the first three members of the n-nitriles: …”

Section: Pure Nitriles Modelingmentioning

confidence: 91%

Soft-SAFT modeling of vapor–liquid equilibria of nitriles and their mixtures

Belkadi

Hadj-Kali

Llovell

et al. 2010

Fluid Phase Equilibria

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“…For the isobaric VLE measurements the more volatile compound is initially introduced into the boiler (2) via the funnel (5). A portion of the liquid is evaporated in the boiler by means of an electrical resistance of 500 W, and the system let to equilibrate.…”

Section: Vle Apparatus and Measurementsmentioning

confidence: 99%

“…Among those, conventional excess Gibbs energy models such as Wilson, NRTL, and UNIQUAC equations, group-contribution approaches of the UNIFAC family, but also equations of state (EoS) like CPA, Peng-Robinson, SAFT have been applied [2,4,5], but further developments are still needed. In particular, due to the real competition of edible oils for human nutrition, non-edible vegetable oils (NEVO) are becoming one of the leading raw materials for biodiesel production, for which fundamental and application studies are extremely necessary.…”

Section: Introductionmentioning

confidence: 99%

Phase equilibrium data and modeling of ethylic biodiesel, with application to a non-edible vegetable oil

Fahad

Oliveira

Pignat

et al. 2017

Fuel

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a b s t r a c tContributing to extending the knowledge for the design and operation of biodiesel production processes, isobaric PTxy vapor-liquid equilibria data of ethanol + ethyl hexanoate, 1-pentanol + ethyl hexanoate and 1-pentanol + ethyl octanoate at two different pressures are reported for the first time. Consistency tests were applied to attest the quality of the collected data, for these especially complex measurements. Besides that, vapor pressures of the pure ethyl esters have also been measured. For modeling purposes, the Lyngby and Dortmund UNIFAC variants were used to predict the VLE phase diagrams. Generally, the predictions are of very good quality, being the UNIFAC-Do (Dortmund) better, as the deviations in temperature and vapor compositions are always lower to 1.0 K and 0.020, respectively. Checking for the viability for extrapolations in pressure, CPA EoS was also applied to the modeling of the experimental data with very good results. Finally, aiming at examining the model capabilities to describe multicomponent systems, VLE measurements involving two alcohols and the fatty acid ethyl ester mixture obtained from non-edible vegetable oil have been carried out showing the good performance of the predictive models.

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

Cited by 83 publications

References 87 publications

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

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

Soft-SAFT modeling of vapor–liquid equilibria of nitriles and their mixtures

Phase equilibrium data and modeling of ethylic biodiesel, with application to a non-edible vegetable oil

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