2P-409 : Understanding the interactions of cellulose with Urea/NaOH solvent by 3D-RISM-KH

Cellulose used in biomass is difficult to destroy crystal structure because of hydrogen bonding. It is known the cellulose crystal structure could dissolve with Urea/NaOH solvent. In this study, we used to 3D Reference Interaction Site Model (3D-RISM) and Kovalenko-Hirata (KH) adclosure to understanding the interaction between cellulose and Urea/NaOH solvent in stable state. The result of 3D-RISM could suggest the solvation structure and thermodynamics information. It was similar to the experimental result in which the sodium ions and hydroxide ions prefer to the edge of pyranose ring. Urea, however, could exist on the pyranose ring of cellulose. For cellulose crystal, Urea/NaOH solvent was more soluble than NaOH solvent or Urea solvent.