文献类型：期刊文献

英文题名：Rational Design of Organic Structure-Directing Agents for AFX Zeolite Synthesis from Molecular Mechanics and Molecular Dynamics

作者：Gong, Chen-Xin[1];Zhu, Ka-Ke[1];Lei, Ming[1];Zhou, Xing-Gui[1];Chen, De[2];Zhu, Yi-An[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Green Chem Engn & Ind Catalysis, UNILAB, Shanghai 200237, Peoples R China;[2]Norwegian Univ Sci & Technol, Dept Chem Engn, N-7491 Trondheim, Norway

年份：2024

卷号：63

期号：39

起止页码：16770

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20244117170637);WOS:【SCI-EXPANDED(收录号:WOS:001315892400001)】；

基金：This work was financially supported by the National Natural Science Foundation of China (Grant no. 22073027) and the Technology Development Contract of Sinopec (Grant no. 123092).

语种：英文

外文关键词：Alkylation - Molecular docking - Molecular dynamics - Molecular mass - Synthesis (chemical)

摘要：Molecular mechanics calculations and molecular dynamics (MD) simulations based on force fields are used to measure the interactions between organic cations and AFX. The lowest-energy organic structure-directing agent (OSDA)-AFX structures are obtained by using the simulated annealing combined with MD, and the binding energies of 81 organic cations to AFX are calculated. It is found that the chemical properties of the organic cations play a minor role in determining the binding energies, which are determined largely by the relative molecular masses of the organic cations. The calculated deformation energies of the organic cations indicate that a more negative binding energy does not necessarily imply that the organic cation better fits the zeolite pore. With 19 organic cations validated by available experimental observations, another 16 organic cations that can be synthesized and are found to have comparable or more negative binding energies as well as relatively small deformation energies are newly proposed as potential OSDA candidates.