Enhancing the loading and swelling capacity of cellulose crystal through difunctional and multifunctional epoxy crosslinkers and the effects on the elasticity and plasticity: A computational study

摘要

Cellulose is known to have wide industrial applications because of its natural abundance and possibility of enhancing its physical properties through modification with crosslinkers. This study considers the impacts of the difunctional long chain and multifunctional epoxy crosslinkers. Strong agreement was observed between the computed and experimental properties which include low porosity, higher network, compactness and elasticity of multifunctional over the difunctional long-chain epoxy modified cellulose (called hydrogels). These consequentially affect the dynamic fluctuation of cellulose, plasticity, glass temperature, viscosity and conductivity. Hydrogels that were experimentally found to have higher porosity, swelling and loading ability were also observed to have stronger water interaction and gas absorption. The multivariance analysis and partial least squares (PLS) established a good relationship between the experimental and computational results. The general order of gases diffusion through the hydrogels is N-2 > CH4 > O-2 > CO2 with some slight variation in the specific hydrogels. (C) 2020 Elsevier B.V. All rights reserved.