SUPR
Molecular dynamics and DFT investigations of protein adsorption behaviors
Dnr:

NAISS 2025/5-142

Type:

NAISS Medium Compute

Principal Investigator:

Jia Wei Chew

Affiliation:

Chalmers tekniska högskola

Start Date:

2025-08-25

End Date:

2026-09-01

Primary Classification:

20499: Other Chemical Engineering

Allocation

Abstract

Molecular-level resolution of protein adsorption is challenging experimentally, but readily facilitated by molecular dynamics (MD) and DFT simulations. The project aims at fundamentally understanding protein behaviours during falling-film evaporation (FFE), which is commonly used for thermal-sensitive foods (e.g., milk). A multi-pronged approach is proposed: (1) understand protein fouling behaviours; (2) understand the impact of thermal stressors on the molecular structures of food proteins; and (3) bridge molecular- and continuum-scale simulations via the shear-viscosity relationship.