Chemical shielding tensor of cellulose II

SNIC 2017/2-14


SNAC Small

Principal Investigator:

Lars Nordstierna


Chalmers tekniska högskola

Start Date:


End Date:


Primary Classification:

10402: Physical Chemistry




Research activities regarding the molecular formation and structure of regenerated cellulose materials have recently intensified as a respond to the global demand for alternatives to fossil-based materials and to increase the value of forest-based products. Molecular-scale structural characterization can provide us with a solid foundation for the design of biomass-based materials since this type of information is known to correlate with macroscopic and mechanical properties such as tensile strength. Ongoing studies in our work have demonstrated that the so-called rotor synchronized magic angle spinning (ROS-MAS) NMR experiment can, with high precision, describe the molecular orientation distribution in regenerated cellulose fibers. By processing the experimental NMR spectra with mathematical models, it is possible to describe the orientation distribution of regenerated cellulose or of any organic polymer. This methodology relies on accurate knowledge of the principal components of the cellulose chemical shielding tensor, which is an aspect of the electronic structure. We will use density functional theory (DFT) to compute the essential chemical shielding tensor. The scientific objective of this project is to determine the chemical shielding tensor principal components of regenerated cellulose using DFT and to establish a user-friendly software that can both run the intricate calculations from ROS-MAS data and present orientation distribution results in a perceptive manner.