Dervin Daniel, O'Malley A J, Falkowska Marta, Chansai Sarayute, Silverwood Ian P, Hardacre Christopher, Catlow C R A
School of Chemistry and Chemical Engineering, Queen's University Belfast, Belfast, BT9 5AG, UK.
Phys Chem Chem Phys. 2020 May 28;22(20):11485-11489. doi: 10.1039/d0cp01196g. Epub 2020 May 11.
A combination of Molecular Dynamics (MD) simulations and Quasielastic Neutron Scattering (QENS) experiments has been used to investigate the dynamics and structure of benzene in MCM-41 based catalysts. QENS experiments of benzene as both an unconfined liquid and confined in the catalyst Pt/MCM-41 find that the mobility of benzene decreases upon confinement as shown by the decreased diffusion coefficients. Complementary MD simulations on benzene in MCM-41 show agreement with the QENS experiments when using a novel fully flexible model of MCM-41. Structural information from the MD simulations show that benzene in MCM-41 has a significantly different structure from that of the bulk liquid; with benzene molecules closer together and no prefered orientation.
分子动力学（MD）模拟和准弹性中子散射（QENS）实验相结合，用于研究基于MCM-41的催化剂中苯的动力学和结构。对作为无限制液体和限制在催化剂Pt/MCM-41中的苯进行的QENS实验发现，如扩散系数降低所示，苯在受限后迁移率降低。在使用新型全柔性MCM-41模型时，对MCM-41中苯的补充MD模拟与QENS实验结果一致。MD模拟的结构信息表明，MCM-41中的苯与本体液体具有显著不同的结构；苯分子靠得更近且没有优先取向。
