Date of Award
2-14-2017
Document Type
Thesis
Degree Name
Chemistry, MS
First Advisor
Hideya Koizumi
Committee Members
Hashim Ali; John Hershberger
Call Number
LD 251 .A566t 2016 S54
Abstract
Complex networks of hydrogen bonds within the cellulose Iα and Iβ contribute greatly to cellulose’s anisotropic physical properties. The inter-chain hydrogen bonding interactions through hydroxyl groups are isolated in each of the three lattice planes of the adjacent chains within the unit cell of two allomorphs of natural cellulose. In our density function theory study with dispersion corrected Perdew–Burke–Ernzerhof (PBE-D2) functional, these hydroxyl groups participate in strong hydrogen bonding interactions (-24.8 kcal/mol for Iα and Iβ) in the side-to-side lattice plane. Unexpectedly, the hydroxyl groups also participate significantly in hydrogen bonding interactions (-11.0 and -12.4 kcal/mol for cellulose Iα and Iβ, respectively) in one diagonal lattice plane in both cellulose Iα and Iβ. PM7 and PBE-D2 methods predict that the overall interaction is asymmetric and stronger in the right diagonal lattice plane. The contribution of hydrogen bonding to the total inter-sheet interaction is more significant than previously thought.
Rights Management
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
Noumbissi Siewe, Raoul Geoffrey, "The Application of Stress Induced Optimization Algorithm: The Role of Hydroxyl Groups in Inter-Chain Interactions in Cellulose Iα And Iβ" (2017). Student Theses and Dissertations. 556.
https://arch.astate.edu/all-etd/556
