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27 March 2019 Molecular dynamic simulation of cellulose nanofiber to determine its nano-mechanical properties
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Abstract
Being a naturally occurring biopolymer, cellulose is popular and deeply explored for its amazing mechanical properties. Cellulose nanofibers are modelled and molecular dynamics simulations conducted using GROMACS and All-Optimized Potential for Liquid Simulations (OPLS-AA) force field is used for parameterization. The mechanical properties and structural stability of the cellulose nanofibers are investigated via the simulations. We explore the hydrogen bonding disparities on the CNF structure as it is subjected to different pull forces. The results show that the hydrogen bonds decrease every time a pull force is increased, with the decrement more significant when large pull forces are applied than low pull forces.
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Ruth M. Muthoka, Hyun Chan Kim, Jung Woong Kim, Lingdong Zhai, and Jaehwan Kim "Molecular dynamic simulation of cellulose nanofiber to determine its nano-mechanical properties", Proc. SPIE 10969, Nano-, Bio-, Info-Tech Sensors and 3D Systems III, 109691A (27 March 2019); https://doi.org/10.1117/12.2513878
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