Some insights into the self-assembly patterns of two diamine derivatives as low molecular mass organogelators from molecular dynamics

Abstract

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.

Keywords:

• Low molecular mass organogelators
• self-assembly
• molecular dynamics