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

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Show simple item record Khansary, Milad Asgarpour Pouresmaeel-Selakjani, Peyman Ali Aroon, Mohammad Hallajisani, Ahmad Cookman, Jennifer Shirazian, Saeed 2021-02-10T12:12:13Z 2021-02-10T12:12:13Z 2020
dc.description peer-reviewed en_US
dc.description.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 FloryHuggins 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 surface in all spatial directions. This spatial orientation causes that TEMPO-oxidized cellulose molecules repulse each other due to strong negatively charged surface. At the same time, the spatial orientation increases the hydrophilicity in TEMPO-oxidized cellulose molecules. These observations explain the improved dispersion in water and separability of TEMPO-oxidized cellulose molecules. We obtained large and positive Flory–Huggins interaction parameters for TEMPO-oxidized cellulose molecules indicating their higher dispersion once in water. en_US
dc.language.iso eng en_US
dc.publisher Elsevier en_US
dc.relation.ispartofseries Heliyon;6, e05776
dc.subject cellulose en_US
dc.subject TEMPO oxidation en_US
dc.subject density functional theory en_US
dc.subject molecular dynamics en_US
dc.subject surface modification en_US
dc.title A molecular scale analysis of TEMPO-oxidation of native cellulose molecules en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.1016/j.heliyon.2020.e05776
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US

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