Computational studies of plant cells wall and other carbohydrate-based systems

• Grant number: 25/11743-1
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: August 01, 2025
• End date: July 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Munir Salomao Skaf
• Grantee: Carlos Guilherme Tissi Batista
• 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

The plant cell wall is a rich source of cellulose, lignin, and hemicellulose, which can be applied in the production of biodiesel and other biorenewable materials (e.g., lignin-derived vanillin and surfactants). The organization of these components and the hydration of the secondary plant cell wall directly affect wood's mechanical properties and the separation of this biomaterial. However, the intermolecular interactions between these components and their implications for the system's properties remain incompletely understood.Various experimental studies evaluate hemicellulose decorations/motifs, lignin-carbohydrate complexes (LCCs), and cellulose microfibril organization-primarily using X-ray, NMR, and mass spectrometry data. Nevertheless, research on this complex matrix faces experimental challenges due to technique detection limits or methodological constraints, such as low water solubility or aggressive pretreatment requirements.Molecular dynamics simulations can bridge this gap by elucidating intra- and intermolecular organization/interactions while resolving inconsistencies from experimental limitations. Thus, this work addresses two key problems: (1) constructing a secondary plant cell wall model for hardwoods based on experimental data, and (2) performing tensile/compression mechanical test simulations. Automating the model construction step is a critical aspect currently under development. Meanwhile, von Mises scalars enable atomistic observation of each component's role in the mechanical resistance of this plant cell wall.