Predictive Modeling

Multi-scale modeling (molecular, meso, and macro scales) specific for cellulose based materials are being developed and applied to investigate several structure-property aspects of cellulose nanoparticles and their resulting composites. We foresee that an experimentally validated simulation framework for nanocomposites will play a key role in designing and optimizing the next-generation of cellulose nanoparticle composites. Ongoing research covers several theme areas:

Cellulose Nanoparticle Structure

This program uses atomistic modeling to study and characterize the hierarchical structure-mechanical response relationships of crystalline and amorphous cellulose. Cellulose nanoparticles can be considered bundles of cellulose chains having regions of order (crystalline) and disorder (amorphous). The properties of individual chains and bundles of cellulose chains (either in Cellulose Iα, Iβ, or II crystal structure) have been studied for many years using atomic-scale modeling. However, model predictions are difficult to interpret due to the significant dependence of predicted properties on model details. The goal of this program is to understand these dependencies of model details on the predicted properties of crystalline and amorphous cellulose, for the development of model the has improved predictive capability for crystalline cellulose. This work will be closely linked with the metrology program to offer experimental validation of model assumptions and predictions.

Nanomechanics of Cellulose Nanocrystals

This program aims to study and characterize the hierarchical structure-mechanical response relationship of the cellulose nanoparticles to gain insight as to how to realize their full potential in the structural design of composite materials. The goal of this work is to (i) development of new theories, novel multiscale computational tools and continuum/discrete models to properly describe and predict the mechanical behavior of cellulose nanocrystals, and (ii) Development of mesoscale nonlocal models for adhesion between nanocrystals with strong connection to in-situ experiments with application to the processing of cellulose-based nanocomposites. This work will be closely linked with the metrology and composites programs to offer experimental validation of model assumptions and predictions.

Multi-Scale Modeling of Cellulose Composites

Multi-scale modeling (molecular, micro, meso, and macro scales) will investigate several structural levels of the composites and will relate changes in nanoscale cellulose nanoparticle configuration to the bulk composite properties. Specific modeling will investigate intrinsic particle properties, particle-particle interface properties, particle-particle small grouping interactions (agglomeration), bulk composite properties, and changes as a result of particle chemical modification and water interaction. Information gained from composite configuration (film, fiber), imaging and testing will be used as input parameters and model validation. This work will be closely linked with the metrology and composites programs to offer experimental validation of model assumptions and predictions.