Molecular modeling of cellulose nanofibrilation in different solvents

• Grant number: 24/23613-2
• Support Opportunities: Scholarships in Brazil - Master
• Start date: April 01, 2025
• End date: March 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Munir Salomao Skaf
• Grantee: Ivan de Campos Cerboncini
• 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

Cellulosic biomass is an abundant bioresource with diverse applications, including renewable energy generation and manufacturing of refined biofriendly structural materials, which have boosted the expansion of chemical synthesis utilizing cellulose derivatives. However, its industrial-scale processing faces significant challenges, primarily stemming from the high energy consumption and chemically intensive treatments required for cellulose decomposition into smaller, more suitable fibrils - a process known as cellulose fibrillation. To mitigate the high costs and energy demands associated with experimental pilot plant testing, computational approaches offer a valuable alternative for investigating fibrillation mechanisms and evaluating the efficacy of different solvents and solvent mixtures. This project leverages molecular dynamics simulations and molecular theories of solvation to study cellulose nanofibrillation phenomena in various solvents and solvent mixtures, enabling a comparative assessment of their effectiveness.