Elucidation of temperature-induced water structuring on cellulose surfaces for environmental and energy sustainability.

Autor: Barrios N; Department of Forest Biomaterials, NC State University, 431 Dan Allen Drive, Campus Box 8005, Raleigh, NC 27695-8005, USA., Parra JG; Department of Forest Biomaterials, NC State University, 431 Dan Allen Drive, Campus Box 8005, Raleigh, NC 27695-8005, USA; Universidad de Carabobo, Facultad Experimental de Ciencias y Tecnología, Dpto. De Química, Lab. De Química Computacional (QUIMICOMP), Edificio de Química, Avenida Salvador Allende, Bárbula, Venezuela., Venditti RA; Department of Forest Biomaterials, NC State University, 431 Dan Allen Drive, Campus Box 8005, Raleigh, NC 27695-8005, USA., Pal L; Department of Forest Biomaterials, NC State University, 431 Dan Allen Drive, Campus Box 8005, Raleigh, NC 27695-8005, USA. Electronic address: lpal@ncsu.edu.
Jazyk: angličtina
Zdroj: Carbohydrate polymers [Carbohydr Polym] 2024 Apr 01; Vol. 329, pp. 121799. Date of Electronic Publication: 2024 Jan 11.
DOI: 10.1016/j.carbpol.2024.121799
Abstrakt: Optimizing drying energy in the forest products industry is critical for integrating lignocellulosic feedstocks across all manufacturing sectors. Despite substantial efforts to reduce thermal energy consumption during drying, further enhancements are possible. Cellulose, the main component of forest products, is Earth's most abundant biopolymer and a promising renewable feedstock. This study employs all-atom molecular dynamics (MD) simulations to explore the structural dynamics of a small I β -cellulose microcrystallite and surrounding water layers during drying. Molecular and atomistic profiles revealed localized water near the cellulose surface, with water structuring extending beyond 8 Å into the water bulk, influencing solvent-accessible surface area and solvation energy. With increasing temperature, there was a ∼20 % reduction in the cellulose surface available for interaction with water molecules, and a ∼22 % reduction in solvation energy. The number of hydrogen bonds increased with thicker water layers, facilitated by a "bridging" effect. Electrostatic interactions dominated the intermolecular interactions at all temperatures, creating an energetic barrier that hinders water removal, slowing the drying processes. Understanding temperature-dependent cellulose-water interactions at the molecular level will help in designing novel strategies to address drying energy consumption, advancing the adoption of lignocellulosics as viable manufacturing feedstocks.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 Elsevier Ltd. All rights reserved.)
Databáze: MEDLINE
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