Molecular modeling of cellulose in amorphous state. Part I: model building and plastic deformation study
By G. Lickfield, Charles Q. Yang. 2004
190 citations recorded by the source corpus.
Abstract Molecular modeling was utilized to provide insight into the yielding behavior and poor recovery from applied strain for cellulose. Amorphous cellulose models were successfully built and examined with the use of force field pcff_300_1.01. High-temperature molecular dynamics, followed by minimization, was used to generate relaxed structures for amorphous cellulose. Properties related to inter-molecular interactions were calculated for these models and found to be comparable with literature values. The observed yielding for these models, which occurred at approximately 7–8% strain, was found to be due to the disruption of hydrogen bonds between cellulose chain segments. New hydrogen bonds were formed in extension but only 1/3 of these were broken during recovery. These newly formed hydrogen bonds were found to hold the cellulose chain segments in the new positions thus resulting in poor deformation recovery.
Subfields: Biomaterials, Biomedical Engineering, Electronic, Optical and Magnetic Materials
View Paper: https://www.semanticscholar.org/paper/6c8d4a02fe70b19ff0b868e519598a21eb6e7c0d
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In Biomaterials
In Biomedical Engineering
Citations in the corpus
- A comparative molecular dynamics study of crystalline, paracrystalline and amorphous states of cellulose (2014, methodology): “We note that cellulose Ib (Bergenstrahle et al. 2007; Matthews et al. 2006; Mazeau and Heux 2003; Bergenstrahle et al. 2008b) and amorphous cellulose have been modeled and studied by MD simulations in earlier studies (Mazeau and Heux 2003; Liao et al. 2012; Chen et al. 2004a, b, 2007).”