Aggregation of an amphiphilic compound in water
Title: Aggregation of an amphiphilic compound in water
DNr: SNIC 2022/22-1105
Project Type: SNIC Small Compute
Principal Investigator: Satyajit Das <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2022-12-01 – 2023-12-01
Classification: 10407


To achieve insight into the structures of the supramolecular polymer of chromophore-based amphiphiles, we will investigate and correlate the experimental data of that self-assembly by molecular dynamics simulation. Our goal is to understand the mechanism of those processes of self-assembly structure in an atomically precise manner. The all-atom molecular dynamics simulation tools with a combination of real-time monitoring spectroscopic and macroscopic changes will enhance our understanding of the structure-properties relationship of these supramolecular polymers.