A molecular scale analysis of TEMPO-oxidation of native cellulose molecules.

ABSTRACT: The native cellulose, through TEMPO (2,2,6,6-tetramethylpiperidine-1-oxyl radical)-mediated oxidation, can be converted into individual fibers. It has been observed that oxidized fibers disperse completely and individually in water. It is believed that electrostatic repulsive forces might be responsible for such observations. In order to study the TEMPO-oxidation of cellulose molecules, we used Density Functional Theory (DFT) calculations and Flory-Huggins theory combined with molecular dynamics (MD). The surface electrostatic potential in native cellulose and TEMPO-oxidized cellulose were calculated using DFT calculations. We found that TEMPO-oxidized cellulose accommodates a threefold screw conformation where the negatively charged (-COO-) functional groups are pointed away from the surf

SUBMITTER: Asgarpour Khansary M 

PROVIDER: S-EPMC7779718 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature