Molecular dynamics simulation of guest diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane in urea inclusion compound models
Urea inclusion compounds are organic crystalline complexes that are potential candidates for molecular separator of long chain alkanes. A well-defined structure of the crystalline tunnel systems constructed from hydrogen bonding arrangement of urea molecules can be used to comprehend the fundamental...
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| Format: | Thesis |
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2018.
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| Online Access: | Get fulltext |