| Autor: |
Dervin D; School of Chemistry and Chemical Engineering, Queen's University Belfast, Belfast, BT9 5AG, UK. ddervin01@qub.ac.uk., O'Malley AJ, Falkowska M, Chansai S, Silverwood IP, Hardacre C, Catlow CRA |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 May 28; Vol. 22 (20), pp. 11485-11489. Date of Electronic Publication: 2020 May 11. |
| DOI: |
10.1039/d0cp01196g |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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