研究论文

Reactive molecular dynamics simulations of the catalytic cracking of hydrocarbons on Metal-Doped Catalysts: The development of the ReaxFF force field

Dongdong Chen, Liang Zhao, Dong Zhai, Yahui Zong, Dongyang Liu, Yuhao Zhang, Jingjing Wang, Jiaojiao Wang 等 11 位

China University of Petroleum, Beijing　Shandong University　Henan Tianguan Group (China)

来源Chemical Engineering Science

年份2026

DOI10.1016/j.ces.2026.124085

原文https://doi.org/10.1016/j.ces.2026.124085

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110

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学术脉络

学科主题

化学

Zeolite Catalysis and Synthesis

Heat transfer and supercritical fluids · Catalysts for Methane Reforming

参考文献 42

A ReaxFF molecular dynamics (MD) simulation for the hydrogenation reaction with coal related model compounds

Bo Chen, Zhi-Jun Diao, Yu-Lan Zhao · Fuel · 2015

被引 34

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996

被引 75,748

Surface Structure of Zeolite (MFI) Crystals

Isabel Dı́az, Efrosini Kokkoli, Osamu Terasaki · Chemistry of Materials · 2004

被引 119

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引用本文 1

Catalytic Gasification of Lignin with Water as Oxidant: Impact of Catalyst Design, Molecular Simulations, and Inherent Safety

César A. Bravo-Sanabria, Carolina Ardila-Suárez · Industrial & Engineering Chemistry Research · 2026

被引 0

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