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Proceedings Paper

Molecular dynamic simulation of cellulose nanofiber to determine its nano-mechanical properties
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Paper 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.

Paper Details

Date Published: 27 March 2019
PDF: 4 pages
Proc. SPIE 10969, Nano-, Bio-, Info-Tech Sensors and 3D Systems III, 109691A (27 March 2019); doi: 10.1117/12.2513878
Show Author Affiliations
Ruth M. Muthoka, Inha Univ. (Korea, Republic of)
Hyun Chan Kim, Inha Univ. (Korea, Republic of)
Jung Woong Kim, Inha Univ. (Korea, Republic of)
Lingdong Zhai, Inha Univ. (Kiribati, Republic of)
Jaehwan Kim, Inha Univ. (Korea, Republic of)

Published in SPIE Proceedings Vol. 10969:
Nano-, Bio-, Info-Tech Sensors and 3D Systems III
Jaehwan Kim, Editor(s)

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