Insights into Modelling Cellulose Aerogels: A Computational Approach

Abstract

There is an increasing demand for advanced sustainable materials that can be tailored for very specific applications. In this respect, aerogels have attracted considerable attention due to their extraordinarily high porosity, due to which they provide solutions for various applications such as insulation, sorbents, support for catalysts, etc. The cellulose aerogel structure is formed due to polycondensation of D-glucose molecules. The structure formation is computationally designed with coarse-grained molecular dynamics. The system of beads represents the monomers, that during synthesis form polymer chains, and subsequently, the final gel structure. The system exhibits the Langevin dynamics which mimics the Brownian motion. The interaction of monomers and polymer chains was implemented as an ensemble of structural and polymer interaction model represented with Hooke’s law and Lennard-Jones potential respectively. The developed approach indicates good agreement with the experiments. Obtained computationally microstructures were characterized in terms of pore structure. Combining experimental and numerical research creates an opportunity for deeper understanding the fundamentals of synthesis of these novel, promising materials.