Interactions in solvent–polycaprolactone–cellulose nanocrystals–polyvinyl pyrrolidone system: Experiment and molecular dynamics simulation

Abstract In this paper, physical adsorption of polyvinylpyrrolidone (PVP) was used as the method of surface modification of cellulose nanocrystals (CNCs). The work also considers the PVP molecular weight effect on dispersion of the surface-modified CNC in dichloromethane (DCM). The authors analyze the physicochemical properties of the composite with polycaprolactone (PCL) - CNC/PVP/PCL - prepared from a solution of PVP-modified CNCs in DCM, and conduct a molecular dynamics simulation of the interactions between the system (CNC, PVP, PCL) components in vacuum and in a solvent medium (water, DCM). According to the simulation results, the CNC/PVP/PCL composite has the following structure: PCL macromolecules have practically no direct contacts with the CNC surface but are located between the PVP macromolecules that, in their turn, are predominantly located near the CNC particle surface.