Title:	Multiscale investigation of surfactants in novel solvents
DNr:	NAISS 2025/22-1360
Project Type:	NAISS Small Compute
Principal Investigator:	Petteri Vainikka <petteri.vainikka@chem.lu.se>
Affiliation:	Lunds universitet
Duration:	2025-10-06 – 2026-11-01
Classification:	10407
Keywords:

Abstract

This project builds directly on the successful outcomes of our previous allocation (NAISS 2024/22-1181), which culminated in a peer-reviewed publication in Philosophical Transactions of the Royal Society A. In that work, we developed and validated a powerful analytical suite to investigate the molecular forces governing surfactant self-assembly in Deep Eutectic Solvents (DESs). By combining multi-scale simulations with an advanced analysis pipeline, we successfully elucidated a novel mechanism of curvature-dependent differential solvation. We will now point this proven analytical machine at a new, high-impact industrial challenge: the irreversible aggregation, or "hornification," of cellulose nanofibers (CNFs). To identify novel DESs that can prevent this phenomenon, we will first use a screening pipeline of COSMO-RS and Martini 3 Coarse-Grained MD to select the most promising solvent candidates . The NAISS HPC resources requested here are for the crucial final stage. We will perform large-scale All-Atom MD (> 1E6 interacting particles) simulations on the top-performing CNF-DES systems. Applying our established analytical suite to these simulations will allow us to dissect the specific CNF-solvent interactions with unprecedented detail, providing the definitive validation and atomistic insight required to solve the hornification problem and unlock the potential of this key sustainable material.