TY - JOUR
T1 - Simulations on "powder" Samples for Better Agreement with Macroscopic Measurements
AU - Thomas, Angela Mary
AU - Subramanian, Yashonath
N1 - Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/7/5
Y1 - 2019/7/5
N2 - Different experimental measurement techniques give widely differing values for diffusivity (Ds) and activation energy (Ea) 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 Ds and Ea in excellent agreement with macroscopic techniques, demonstrating the importance of "powder" samples in simulations.
AB - Different experimental measurement techniques give widely differing values for diffusivity (Ds) and activation energy (Ea) 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 Ds and Ea in excellent agreement with macroscopic techniques, demonstrating the importance of "powder" samples in simulations.
UR - https://www.scopus.com/pages/publications/85068146073
U2 - 10.1021/acs.jpcc.9b02599
DO - 10.1021/acs.jpcc.9b02599
M3 - Article
AN - SCOPUS:85068146073
SN - 1932-7447
VL - 123
SP - 16172
EP - 16178
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 26
ER -