Molecular modeling of systems related to the biodiesel production using the PHSC equation of state

Khoshsima, Ali; Shahriari, Reza

doi:10.1016/j.fluid.2017.10.029

Cited by 10 publications

(9 citation statements)

References 182 publications

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“…Regarding the pure methyl alkanoates, there are several previous works dealing with the modeling of vapor pressures and liquid densities of pure methyl alkanoates based on even-numbered n -alkyl carboxylic acids. While Yuan’s method or group-contribution methods like Ceriani’s method were only used to model vapor pressures, ,− equations of state (EOS) like the Cubic Plus Association (CPA) EOS and the Perturbed Hard Sphere Chain (PHSC) EOS have been applied for the simultaneous description of vapor pressures and liquid densities of methyl alkanoates ranging from methyl butanoate to methyl tetracosanoate. , In order to represent the complex behavior of multicomponent mixtures involving polar and associating components, thermodynamic models based on a profound physical background are desirable. One type of such models are the EOSs based on the framework of the Statistical Associating Fluid Theory (SAFT), which describe a molecule as a coarse-grained chain comprising identical spheres interacting via different types of forces.…”

Section: Introductionmentioning

confidence: 99%

Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures using PC-SAFT: 1. Polar Compounds

Haarmann

Enders²,

Sadowski

2018

Ind. Eng. Chem. Res.

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A broad range of fatty acids as well as fatty-acid-based, long-chain compounds are synthesized on the basis of triglycerides, which are mainly found in natural fats and oils. These long-chain compounds comprise, for instance, fatty-acid methyl and ethyl esters and fatty aldehydes. Saturated representatives of these individual families are composed of an identical head domain which is connected to an n‑alkylic residue that only varies in chain length within a homologous series. In this work, this fact was taken into account for modeling of thermodynamic properties using a heterosegmental approach of the Perturbed Chain Statistical Associating Fluid Theory. For this purpose, the n-alkylic residue within a homologous series was modeled using the pure-component parameters of n-alkanes, whereas the parameters for each identical head domain were universally determined. With this heterosegmental approach, polar interactions among the identical head domains were explicitly taken into account. Due to its group-contribution-like character, the heterosegmental approach enables the prediction of thermodynamic properties of other compounds within a homologous series. Applying the new approach, vapor pressures and liquid densities of the pure long-chain compounds could be represented in very good agreement with the available experimental data. Furthermore, the interactions between the n-alkylic residue and water can be described using independent solubility data of the binary n-alkane + water mixtures. Excess enthalpies and excess volumes of the binary long-chain compound + n-alkane mixtures as well as mutual solubilities in the binary methyl alkanoate + water mixtures were predicted to be in remarkable agreement with the available experimental data for a broad range of chain lengths.

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Section: Introductionmentioning

confidence: 99%

Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures using PC-SAFT: 1. Polar Compounds

Haarmann

Enders²,

Sadowski

2018

Ind. Eng. Chem. Res.

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“…where f ̂i V , f ̂i L , f ̂i S ,and f ̂i F are the fugacity of vapor, liquid, solid, and fluid phases, respectively. The solid-phase fugacity can be calculated as follows 120,127 Ä…”

Section: Prediction Of Solid−liquid Equilibria Of Mixtures Containing...mentioning

confidence: 99%

“…In this regard, the second-order derivative thermodynamic properties such as speed of sound are the most important properties to evaluate the ability of a molecular-based EoS. Usually, the EoS parameters are fitted based on first-order derivative thermodynamic properties (such as vapor pressure and saturated density experimental data). ,,− It is quite obvious that the obtained parameters using the mentioned methodology give appropriate predictions in the case of mixture phase equilibriums, while a reliable EoS must be able to estimate all thermodynamic properties over wide range of pressure and temperature. Therefore, the capability of PC-SAFT EoS and the obtained parameters must be evaluated by prediction of second order derivative thermodynamics properties.…”

Section: Prediction Of the Second-order Derivative Thermodynamic Prop...mentioning

confidence: 99%

“…The formulation of solid–vapor–liquid equilibrium for binary mixture can be described by the isofugacity criterion as follows where f ̂ i V , f ̂ i L , f ̂ i S ,and f ̂ i F are the fugacity of vapor, liquid, solid, and fluid phases, respectively. The solid-phase fugacity can be calculated as follows , where f ̂ i SCL is the component fugacity of subcooled liquid phase at the given temperature and pressure.…”

Section: Prediction Of Solid–liquid Equilibria Of Mixtures Containing...mentioning

confidence: 99%

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Phase Behavior Modeling of Mixtures Containing N-, S-, and O-Heterocyclic Compounds Using PC-SAFT Equation of State

Razavi

Khoshsima

Shahriari

2019

Ind. Eng. Chem. Res.

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In this study, thermodynamic modeling of mixtures including heterocyclic compounds using the perturbed chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) is studied. The oxygen-, nitrogen-, or sulfur-containing heterocyclic molecules are modeled as nonassociating components. For some more aggregative associating compounds with −OH (furfuryl alcohol, tetrahydrofurfuryl alcohol, 2-thiophenemethanol, and 5-hydroxymethylfurfural) or −NH (azetidine, aziridine, pyrrole, pyrazole, pyrrolidine, pyrrolidone, piperidine, morpholine, imidazole, piperazine, and n-methylpiperazine) groups, two association sites are considered for each molecule. The pure component parameters of the PC-SAFT EoS are adjusted to vapor pressure and liquid density experimental data with average absolute relative deviation of 0.88 and 0.77%, respectively. Using the obtained parameters, the isobaric and isothermal phase behavior of binary systems is studied over a wide range of thermodynamic conditions. The average deviations between model calculations and experimental data for heterocycle + aromatics, heterocycle + cycloalkane, heterocycle + haloalkanes, heterocycle + alcohol, heterocycle + heterocycle, heterocycle + organic solvents, and heterocycle + hydrocarbon systems are about 1.79, 2.15, 1.03, 1.68, 2.81, 1.24, and 1.81% respectively. Furthermore, the solid–liquid equilibria of heterocycle mixtures have been predicted by estimation of melting and eutectic points over a wide range of compositions. The second-order-derivative thermodynamic properties of heterocyclic compounds including speed of sound (u s) and heat capacity (C p) have been also predicted. The obtained results are in good agreement with the experimental data.

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“…[53], [192], [201], [204]- [208] 10 [21], [209]- [217] 12 [18], [21], [22], [112], [166], [194], [218]- [223] 1 [224] Monte Carlo…”

mentioning

confidence: 99%

Phase equilibria modeling of biorefinery-related systems: a systematic review

Corazza

Trancoso

2021

Chemical Product and Process Modeling

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The search for sustainable ideas has gained prominence in recent decades at all levels of society since it has become imperative an economic, social, and environmental development in an integrated manner. In this context, biorefineries are currently present as the technology that best covers all these parameters, as they add the benefits of waste reuse, energy cogeneration, and fossil fuel substitution. Thus, the study of the various applicable biological matrices and exploring the technical capabilities of these processes become highly attractive. Thermodynamic modeling acts in this scenario as a fundamental tool for phase behavior predictions in process modeling, design, and optimization. Thus, this work aimed to systematize, using the PRISMA statement for systematic reviews, the information published between 2010 and 2020 on phase equilibria modeling in systems related to biorefineries to organize what is already known about the subject. As a result, 236 papers were categorized in terms of the year, country, type of phase equilibria, and thermodynamic model used. Also, the phase behavior predictions of different thermodynamic models under the same process conditions were qualitatively compared, establishing PC-SAFT as the model that best represents the great diversity of interest systems for biorefineries in a wide range of conditions.

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Molecular modeling of systems related to the biodiesel production using the PHSC equation of state

Cited by 10 publications

References 182 publications

Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures using PC-SAFT: 1. Polar Compounds

Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures using PC-SAFT: 1. Polar Compounds

Phase Behavior Modeling of Mixtures Containing N-, S-, and O-Heterocyclic Compounds Using PC-SAFT Equation of State

Phase equilibria modeling of biorefinery-related systems: a systematic review

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