Molecular simulation in cellulose dissolution: Mechanisms, green solvent design, and future directions

Key Points

• This review aims to explore the mechanisms of cellulose dissolution through molecular simulation techniques.
• Reviewed recent advancements in molecular dynamics techniques
• Analyzed approaches to green solvent design
• Summarized insights into atomic-level mechanisms of cellulose dissolution
• Identified key molecular interactions in cellulose dissolution
• Demonstrated the effectiveness of green solvents
• Provided future directions for research in cellulose interactions and solvent design