SUPR
Simulating supercooled aqueous solution with gromacs
Dnr:

NAISS 2024/5-430

Type:

NAISS Medium Compute

Principal Investigator:

Foivos Perakis

Affiliation:

Stockholms universitet

Start Date:

2024-09-01

End Date:

2025-09-01

Primary Classification:

10402: Physical Chemistry

Allocation

Abstract

We request a medium compute allocation in order to perform molecular dynamics using GROMACS with the aim of modelling supercooled aqueous solutions and compare with x-ray scattering experiments (SAXS/WAXS). The current investigation relates to the influence of the solvent on the water structure and thermodynamics and how these properties change upon cooling from ambient conditions and down to the supercooled regime. We aim to investigate a broad range of parameters, such as temperature, solvent concentration, system size, and force-field combinations, as well as study different solute systems (polyols). We estimate the CPU time needed based on runs on a previous medium allocation and we describe in detail the need for the resources requested.