Unraveling the molecular properties of the cellulose biopolymer
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Published
04-01-2021
Imanol Usabiaga
Maider Parra
Aran Insausti
Ander Camiruaga
Antonio Veloso
José Andrés Fernández
Maider Parra
Aran Insausti
Ander Camiruaga
Antonio Veloso
José Andrés Fernández
Abstract
Cellulose is the most abundant biopolymer in the world and nature uses it to create structures. In this study, various calculations and experiments have been proposed to expand knowledge about this polymer. A study of glucose monomer and complexes was performed by using laser spectroscopy, which is able to froze and isolate them in form of gas. Since the obtained information can be directly compared with the computational results, the most appropriate calculation method has been chosen. Finally, this theoretical method has unraveled the cellulose chains and their interactions. Through this research, it has been possible to distinguish the ability of the b-glucose planar structure to generate increasingly efficient hydrogen bonds.
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Keywords
Gas phase, supersonic expansion, laser spectroscopy, 3D structural assignment, computational chemistry, molecular mechanics, ab-initio, DFT, free energy, binding energy.
Issue
Section
Ale Arrunta
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