Cellulose Nanofibrillation in Mixed Solvents

• Grant number: 25/03946-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: May 01, 2025
• End date: April 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Munir Salomao Skaf
• Grantee: Vinicius Piccoli
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID

Abstract

Cellulose, the most abundant biopolymer on the Planet, exhibits remarkable mechanical properties due to its hierarchical structure and extensive hydrogen bonding network. However, its strong inter- and intramolecular interactions hinder dissolution, necessitating specialized solvent systems for effective fibrillation. This study will employ molecular dynamics (MD) simulations to investigate the solvation structure, dynamics, and thermodynamics of cellulose fibrils in various aqueous solvent mixtures. By analyzing solvation structure through minimum-distance distribution functions, and the thermodynamic aspects using the theory of Kirkwood-Buff of solutions, this work aims to elucidate the molecular mechanisms governing cellulose dissolution. A range of solvents-including ionic liquids, deep eutectic solvents, and organic co-solvents-will be systematically evaluated using CHARMM, GLYCAM and OPLS force fields. The results will provide fundamental insights into solvent-cellulose interactions, enabling the rational selection of efficient solvent systems for cellulose processing. This study contributes to the broader goal of developing sustainable strategies for cellulose fibrillation, with implications for bio-based materials and green chemistry.