Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation
Diffusion and molecular conformation are essential characteristics that could be employed to comprehend the dynamics behaviour of molecules in a nanoporous host-guest system. We have performed here a molecular dynamics simulation on hexadecane-1,16-diol and hexadecane guests in the three-dimensional...
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| Main Authors: | , , , |
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| Format: | Article |
| Published: |
Elsevier B.V.
2020
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| Subjects: | |
| Online Access: | http://eprints.utm.my/id/eprint/91248/ http://dx.doi.org/10.1016/j.commatsci.2020.109606 |
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