Coarse-grained molecular dynamics simulation of solvent-dependent cellulose nanofiber interactions

Area of Science:

• Materials Science
• Computational Chemistry
• Biotechnology

Background:

• Cellulose nanofibers (CNFs) offer sustainable, high-performance alternatives for biomaterials and biofuel production.
• Irreversible aggregation of CNFs in solution poses a significant challenge during processing.
• Understanding solvent interactions is crucial for preventing CNF aggregation and optimizing their use.

Purpose of the Study:

• To investigate the aggregation behavior of CNFs in different solvents using computational methods.
• To identify effective solvents that can mitigate CNF aggregation.
• To provide a faster method for selecting high-performance solvents for CNF applications.

Main Methods:

• Employed coarse-grained molecular dynamics (CG MD) simulations with the MARTINI force field.
• Calculated the interaction behavior of CNFs in NaOH-urea-water, acetone, and neat water.
• Analyzed solvent residence times and mean-square displacements to assess solvation and confinement effects.

Main Results:

• Acetone was found to be an ineffective solvent for preventing CNF aggregation.
• NaOH-urea-water demonstrated superior performance, with urea and ionic moieties solvating fibrils and confining water molecules.
• The presence of urea and ions significantly reduced the likelihood of multi-CNF aggregation compared to neat water.

Conclusions:

• Coarse-grained MD simulations provide a promising and efficient approach for evaluating CNF-solvent interactions.
• NaOH-urea-water is identified as a highly effective solvent system for reducing CNF aggregation.
• The findings support the development of advanced biomaterials and bioenergy applications by guiding solvent selection.