Molecular simulations and supercomputing shed light on energy-saving biomaterials

Phys.org  September 6, 2024
Nanocellulose from biomass is promising for manufacturing sustainable composite biomaterials and bioplastics. However, obtaining nanocellulose at pilot scale requires energy-intensive fibrillation to shear cellulose fibers apart into nano-dimensional forms in water. To reduce the energy consumption in fibrillation a team of researchers in the US (Oak Ridge National Laboratory, University of Maine) found that aqueous NaOH:urea (0.007:0.012 wt.%) reduced the fibrillation energy by ~21% on average relative to water alone. The NaOH and urea acted synergistically on CNFs to aid fibrillation but at different length scales. According to the researchers their work suggested a general mechanism in which an aqueous medium that contains a strong base and a small organic molecule acting as a hydrogen-bond acceptor and/or donor may be effectively employed in materials processes where dispersion of deprotonable polymers was required… read more. TECHNICAL ARTICLE

ORNL scientists used molecular dynamics simulations, exascale computing… Credit: Andy Sproles/ ORNL, U.S. Dept. of Energy.

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