A novel supra coarse-grained model for cellulose

Cellulose being the most widely available biopolymer on Earth is attracting significant interest from the industry and research communities. While molecular simulations can be used to understand fundamental aspects of cellulose nanocrystal self-assembly, a model that can perform on the experimental...

Full description

Saved in:
Bibliographic Details
Published in:Cellulose (London) 2020-05, Vol.27 (8), p.4221-4234
Main Authors: Mehandzhiyski, Aleksandar Y., Rolland, Nicolas, Garg, Mohit, Wohlert, Jakob, Linares, Mathieu, Zozoulenko, Igor
Format: Article
Language:English
Subjects:
Assembly
Atomistic molecular dynamics simulations
Bioorganic Chemistry
Biopolymers
Cellulose
Cellulose derivatives
Cellulose fibers
Cellulose nano crystals
Cellulose nanocrystals
Ceramics
Chemistry
Chemistry and Materials Science
Chiral nematic
Chiral nematics
Coarse grained models
Coarse-grained
Composites
Computer simulation
Diffusion
Diffusion in liquids
Evaporation
Glass
Granulation
Interest
Modulus of elasticity
Molecular dynamics
Molecular dynamics simulations
Molecular simulations
Molecular structure
Nanocrystals
Natural Materials
Organic Chemistry
Original Research
Phase ordering
Physical Chemistry
Polymer Sciences
Research communities
Self diffusion
Self-assembly
Self-diffusion coefficients
Simulation
Sustainable Development
Twisting
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Cellulose being the most widely available biopolymer on Earth is attracting significant interest from the industry and research communities. While molecular simulations can be used to understand fundamental aspects of cellulose nanocrystal self-assembly, a model that can perform on the experimental scale is currently missing. In our study we develop a supra coarse-grained (sCG) model of cellulose nanocrystal which aims to bridge the gap between molecular simulations and experiments. The sCG model is based on atomistic molecular dynamics simulations and it is developed with the force-matching coarse-graining procedure. The validity of the model is shown through comparison with experimental and simulation results of the elastic modulus, self-diffusion coefficients and cellulose fiber twisting angle. We also present two representative case studies, self-assembly of nanocrystal during solvent evaporation and simulation of a chiral nematic phase ordering. Finally, we discuss possible future applications for our model. Graphic abstract
ISSN:0969-0239
1572-882X
1572-882X
DOI:10.1007/s10570-020-03068-y