Synthetic Diesel Fuels

Calis, H.P.A.; Lüke, Wolfgang; Drescher, Ingo; Schütze, Andrea

doi:10.1002/9783527813490.ch7

Handbook of Fuels 2021

DOI: 10.1002/9783527813490.ch7

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Synthetic Diesel Fuels

H.P.A. Calis¹,

Wolfgang Lüke²,

Ingo Drescher³

et al.

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2024

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Cited by 2 publications

References 44 publications

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A comprehensive review of hexanol and its blends in diesel engines

Çelebi,

Cengiz,

Aydın

et al. 2024

Energy Conversion and Management

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A comprehensive review of hexanol and its blends in diesel engines

Çelebi,

Cengiz,

Aydın

et al. 2024

Energy Conversion and Management

View full text Add to dashboard Cite

Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

Sharma,

Sleijfer,

Op de Beek

et al. 2024

J. Phys. Chem. B

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Linear regression (LR) is used to predict thermochemical properties of alkanes at temperatures (0−1000) K to study chemical reaction equilibria inside zeolites. The thermochemical properties of C 1 until C 10 isomers reported by Scott are used as training data sets in the LR model which is used to predict these properties for alkanes longer than C 10 isomers. Second-order groups are used as independent variables which account for the interactions between the neighboring groups of atoms. This model accurately predicts Gibbs free energies, enthalpies, Gibbs free energies of formation, and enthalpies of formation for alkanes which exceeds the chemical accuracy of 1 kcal/mol and outperforms the group contribution methods developed by Benson et al., Joback and Reid, and Constantinou and Gani. Predictions from our model are used to compute the reaction equilibrium distribution of hydroisomerization of C 10 and C 14 isomers in MTW-type zeolite. Calculation of reaction equilibrium distribution inside zeolites also requires Henry coefficients of the isomers which can be computed using classical force field-based molecular simulations using the RASPA2 software for which we created an automated workflow. The reaction equilibrium distribution for C 10 isomers obtained using the LR model and the training data set for this model are in very good agreement. The tools developed in this study will enable the computational study of hydroisomerization of long-chain alkanes (>C 10 ).

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Synthetic Diesel Fuels

Cited by 2 publications

References 44 publications

A comprehensive review of hexanol and its blends in diesel engines

A comprehensive review of hexanol and its blends in diesel engines

Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

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