Some insights into the self-assembly patterns of two diamine derivatives as low molecular mass organogelators from molecular dynamics
MOLECULAR SIMULATION(2017)
摘要
The previous experiments indicated that the diamine derivatives low molecular mass organogelators with odd-numbered or even-numbered methylene groups between the two amide carbonyl groups presented distinctive morphology and charge transport properties. In the current work, the self-assembly of two diamine derivatives (N, N'-1,8-octanediylbis-dodecanamide and N, N'-1,9-nonanediylbis-dodecanamide) developed and used in our quasi-solid-state electrolytes has been investigated and characterised using molecular dynamics. Although the structure of the two these molecules is only different in one methylene, the simulations revealed that the self-assembly patterns of the two diamine derivatives are quite different. The differences seems to be suitable to explain the diverse morphologies formed by the assembly of N, N'-1,8-octanediylbis-dodecanamide and N, N'-1,9-non-anediylbis-dodecanamide, respectively and hopefully to shed light on the selection of proper diamine candidates for the preparation of quasi-solide-state electrolytes for dye-sensitised solar cells.
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关键词
Low molecular mass organogelators,selfassembly,molecular dynamics
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