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

Ruth M. Muthoka; Hyun Chan Kim; Jung Woong Kim; Lingdong Zhai; Jaehwan Kim

doi:10.1117/12.2513878

27 March 2019 Molecular dynamic simulation of cellulose nanofiber to determine its nano-mechanical properties

Ruth M. Muthoka, Hyun Chan Kim, Jung Woong Kim, Lingdong Zhai, Jaehwan Kim

Author Affiliations +

Proceedings Volume 10969, Nano-, Bio-, Info-Tech Sensors and 3D Systems III; 109691A (2019) https://doi.org/10.1117/12.2513878
Event: SPIE Smart Structures + Nondestructive Evaluation, 2019, Denver, Colorado, United States

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.

Citation Download Citation

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

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

;

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE