Abstract
Orientational structure and dynamics of ethane confined in ZSM5 zeolite at four different loadings are reported. The effect of pore geometry on ethane is studied by isolating the contribution from ethane molecules in different locations, viz. straight channels, sinusoidal channels and their intersections. Orientational dynamics is found to be hindered in general and exhibits librational motion, with the extant of hindrance being the greatest in sinusoidal channels. Librational motion becomes faster with an increase in loading. This counterintuitive finding is consistent with experiments reported elsewhere and is explained on the basis of a decreased orientational anisotropy at higher loadings.
| Original language | English |
|---|---|
| Pages (from-to) | 130-136 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 648 |
| DOIs | |
| State | Published - Mar 16 2016 |
| Externally published | Yes |
Funding
DL_POLY_4 is a molecular dynamics simulation package written by I.T. Todorov and W. Smith, and has been obtained from STFC's Daresbury Laboratory via the website http://www.ccp5.ac.uk/DL_POLY . We would also like to acknowledge computational support from the Deep Carbon Observatory cluster hosted by Rensselaer Polytechnic Institute (Peter Fox and Patrick West). SG, SP and DC receive support from the US Department of Energy, Office of Basic Sciences, Geosciences and Biosciences under grant DE-SC0006878 . TL receives support from Deep Carbon Observatory .
| Funders | Funder number |
|---|---|
| Deep Carbon Observatory | |
| Office of Basic Sciences, Geosciences and Biosciences | DE-SC0006878 |
| US Department of Energy | |
| Rensselaer Polytechnic Institute |