Reproduction of super-multicomponent self-assembled structures and their functionality using coarse-grained molecular simulation – the example of cleansing agents

Abstract

Self-assembly of multi-component systems can provide a large variety of functions, which is im- possible for a single-component system, and those multi-component derived functional materials attract various fields such as...

Machine learning prediction of self-assembly and analysis of molecular structure dependence on the critical packing parameter

“…In particular, DPD has produced various successful results regarding the self-assembly of amphiphilic molecules. 27–29…”

“…In particular, DPD has produced various successful results regarding the self-assembly of amphiphilic molecules. [27][28][29] The DPD method uses Newton's equation of motion with conservative, dissipative, and random forces applied to all DPD beads. Newton's equation of motion for particle i is…”