学士課程の学生が再生可能燃料の化学プロセスをより理解するためのモデルを開発(Bachelor students develop model to better understand the chemical process of renewable fuels)

2024-11-01

2024-10-31 オランダ・デルフト工科大学（TUDelft)

デルフト工科大学の学士課程の学生たちが、再生可能燃料の化学プロセス理解を深めるために、アルカンの分子特性を正確に予測するモデルを開発しました。このモデルは科学者に広く利用され、研究論文としても発表されました。短鎖アルカンは持続可能な航空燃料に適しており、ナノポア構造を持つゼオライト内での長鎖アルカンの分解が重要です。この研究は再生可能燃料の生産最適化に貢献しており、学生たちの取り組みは実際の研究に有用な成果をもたらしています。

＜関連情報＞

線形回帰を用いた長鎖アルカンの熱化学特性の予測：ヒドロ異性化への応用 Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

Shrinjay Sharma,Josh J. Sleijfer,Jeroen Op de Beek,Stach van der Zeeuw,Daniil Zorzos,Silvia Lasala,Marcello S. Rigutto,Erik Zuidema,Umang Agarwal,Richard Baur,Sofia Calero,David Dubbeldam,and Thijs J.H. Vlugt
The Journal of Physical Chemistry B Published: September 22, 2024
DOI:https://doi.org/10.1021/acs.jpcb.4c05355

Abstract

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 C₁ until C₁₀ 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 C₁₀ 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 C₁₀ and C₁₄ 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 C₁₀ 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 (>C₁₀).