SUPR
Multiscale investigation of surfactants in novel solvents
Dnr:

NAISS 2024/22-1181

Type:

NAISS Small Compute

Principal Investigator:

Petteri Vainikka

Affiliation:

Lunds universitet

Start Date:

2024-09-13

End Date:

2025-10-01

Primary Classification:

10407: Theoretical Chemistry

Webpage:

Allocation

Abstract

Study of novel solvents, such as deep eutectic solvents (DES), require a computational effort to accompany the experimental work: Using multi-scale molecular dynamics (MD), we intend to i) screen potential new solvents ii) study solvent-surfactant interactions and resulting surfactant micelle morphologies, and iii) complement ongoing scattering studies by simulating SANS/SAXS spectra. Our approach is to use recently developed parameters for coarse-grained simulations of DES to sample large surfactant containing systems on a microsecond timescale, backmap an ensemble of snapshots of the system to an all-atom (AA) level, and sample these at the nanosecond timescale. In case of surfactants with very low critical micelle concentrations (e.g. SDS), the largest AA simulations will have to be carried out on a supercomputer or a cluster.