期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 123, 期 26, 页码 16172-16178出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b02599
关键词
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资金
- Department of Science and Technology, New Delhi
- Nano-mission, DST, New Delhi
Different experimental measurement techniques give widely differing values for diffusivity (D-s) and activation energy (E-a) for the same sample. Values from molecular dynamics simulations agree with quasi-elastic neutron scattering measurements and not with those obtained from macroscopic techniques, such as uptake or zero length column chromatography. We report molecular dynamics simulations on different zeolite samples with intercrystalline space along 0-, 1-, 2-, and 3-dimensions. The results on n-hexane in zeolite NaY samples with intercrystalline space along three-dimensions exhibit values of D-s and E-a in excellent agreement with macroscopic techniques, demonstrating the importance of powder samples in simulations.
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