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
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DOI: 10.1016/j.commatsci.2020.109606
Abstract: Abstract 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… read more here.
Keywords: hexadecane; model systems; diol hexadecane; model ... See more keywords