Estimation of Pure-Component Properties of Biodiesel-Related Components: Fatty Acid Methyl Esters, Fatty Acids, and Triglycerides

Wallek, Thomas; Rarey, Jürgen; Metzger, Jürgen O.; Gmehling, Jürgen

doi:10.1021/ie402591g

Cited by 26 publications

(17 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…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.

View full text Add to dashboard Cite

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.

show abstract

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.

View full text Add to dashboard Cite

show abstract

“…For the PC-SAFT EoS, only one binary interaction parameter, k ij , is used. These parameters are dependent on the temperature and may be expressed by functions with two 44 712.0 1.74 0.692 methyl myristate 44 740.0 1.43 0.736 methyl stearate 44 788.0 1.12 0.864 glycerol 41 850.0 7.50 0.513 methanol 41 512.6 8.01 0.566 ethanol 41 513.9 6.30 0.649 carbon dioxide 41 304.…”

Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 99%

Thermodynamic Modeling and Simulation of Biodiesel Systems at Supercritical Conditions

Arce

Vieira

Igarashi

2018

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

Biodiesel is becoming a promising fuel in many markets in the world for being a renewable energy source and for not requiring significant adaptation in existing diesel engines. It is biodegradable and its polluting gas emissions are less harmful to the environment. Transesterification is used for the biodiesel synthesis at supercritical conditions using triacylglycerols and solvents in a heterogeneous reaction. The Peng−Robinson (PR), the volume-translated Peng−Robinson (VT-PR), and the perturbed chain statistical associating fluid theory (PC-SAFT) equations of state were using to predict the fluid phase behavior of systems containing solvents and components present in the synthesis of biodiesel at supercritical conditions. Two pure component parameters for the VT-PR equation, N and k 3 , and the five pure component parameters for the PC-SAFT equation, m, σ, and ε as well as the associating parameters κ A i B j and ε A i B j , were predicted based on the vapor pressures and the saturated liquid volumes. Results were compared with experimental data presented in the literature, considered thermodynamically consistent, and it was confirmed that noncubic equations of state are more accurate than cubic equations of state. Thermodynamic modeling was also compared with the thermodynamic simulation using artificial neural networks (ANN) and molecular descriptors at different architectures. Results, in terms of deviations of bubble pressures of and vapor phase composition, predicted by the optimum ANN model are slightly more efficient than the ones obtained by the thermodynamic models, mainly the PC-SAFT equation of state.

show abstract

“…Alguns pesquisadores avaliaram métodos para predições de propriedades críticas e fator acêntrico de FAMES e FAEES. Wallek et al (2013) publicaram um estudo sobre a estimativa de Tb, Tc e Pc das FAEEs. Anand et al (2011) avaliaram três modelos de Tb, cinco modelos para Tc, quatro modelos para Pc, e cinco modelos para ω. Os autores compararam os valores previstos de Tc e Pc com os dados de apenas três FAMES com cadeia curta de ácidos graxos.…”

Section: Introductionunclassified

Criação De Banco De Dados Para Simulação Da Produção De Biodiesel. Parte 2: Estimativa De Propriedades Termofísicas Do Biodiesel

Silva

Andrade

2020

jCEC

View full text Add to dashboard Cite

O conhecimento adequado das propriedades físicas do biodiesel é necessário para simular e otimizar seu processo de obtenção, principalmente o reator químico. O objetivo deste trabalho foi avaliar modelos de predição de propriedades físicas de ésteres metílicos e etílicos que compõem o biodiesel para modelagem de um reator. Embora alguns dados experimentais estejam disponíveis, a determinação para todos os componentes existentes no biodiesel pode ter alto custo e ser uma tarefa complexa. Portanto, este trabalho investigou modelos de contribuição de grupos e abordagem por fragmentos no cálculo dessas propriedades. As propriedades avaliadas foram: temperatura normal de ebulição, temperatura crítica, pressão crítica, volume crítico, fator acêntrico, densidade, entalpia de vaporização, entalpia e energia de Gibbs de formação, viscosidade, número de cetano, propriedades de fluxo a frio e ponto de fulgor. Para cada propriedade avaliada, foi recomendado o modelo mais viável, comparando-se os valores estimados aos dados experimentais disponíveis na literatura. Assim, foi criado um banco de dados dessas propriedades para uso em aplicações de engenharia.

show abstract

Estimation of Pure-Component Properties of Biodiesel-Related Components: Fatty Acid Methyl Esters, Fatty Acids, and Triglycerides

Cited by 26 publications

References 49 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

Thermodynamic Modeling and Simulation of Biodiesel Systems at Supercritical Conditions

Criação De Banco De Dados Para Simulação Da Produção De Biodiesel. Parte 2: Estimativa De Propriedades Termofísicas Do Biodiesel

Contact Info

Product

Resources

About