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镍钼二元金属催化剂上棕榈酸甲酯脱羧反应的ReaxFF研究

IF 1.9 4区 化学 Q4 CHEMISTRY, PHYSICAL
Molecular Simulation Pub Date : 2023-11-23 DOI:10.1080/08927022.2023.2283539
Maipelo Nyepetsi, Olayinka A. Oyetunji, Foster Mbaiwa
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引用次数: 0

摘要

生物柴油已成为化石燃料的可能替代品，特别是在运输行业。由于其高氧含量，它有几个限制，包括高vi…
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ReaxFF study of the decarboxylation of methyl palmitate over binary metallic nickel-molybdenum catalysts
Biodiesel has emerged as a possible replacement for fossil-based fuels, particularly in the transportation industry. Because of its high oxygen content, it has several limitations including high vi...
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来源期刊
Molecular Simulation
Molecular Simulation 化学-物理：原子、分子和化学物理
CiteScore
3.80
自引率
9.50%
发文量
128
审稿时长
3.1 months
期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.
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