Steered Pull Simulation to Determine Nanomechanical Properties of Cellulose Nanofiber

Materials

HyunChan Kim¹  Lindong Zhai¹  JungWoong Kim¹  RuthM. Muthoka¹  Jaehwan Kim¹  PoojaS. Panicker¹ 

[1] Creative Research Center for Nanocellulose Future Composites, Department of Mechanical Engineering, Inha University, 100 Inha-ro, Michuhol-ku, Incheon 22212, Korea;

关键词: cellulose nanofiber;    molecular dynamics simulation;    hydrogen bond;    mechanical properties;    pull simulation;   

DOI  :  10.3390/ma13030710

来源: DOAJ

【 摘 要 】

Cellulose nanofiber (CNF) exhibits excellent mechanical properties, which has been extensively proven through experimental techniques. However, understanding the mechanisms and the inherent structural behavior of cellulose is important in its vastly growing research areas of applications. This study focuses on taking a look into what happens to the atomic molecular interactions of CNF, mainly hydrogen bond, in the presence of external force. This paper investigates the hydrogen bond disparity within CNF structure. To achieve this, molecular dynamics simulations of cellulose I $\beta$ nanofibers are carried out in equilibrated conditions in water using GROMACS software in conjunction with OPLS-AA force field. It is noted that the hydrogen bonds within the CNF are disrupted when a pulling force is applied. The simulated Young’s modulus of CNF is found to be 161 GPa. A simulated shear within the cellulose chains presents a trend with more hydrogen bond disruptions at higher forces.

【 授权许可】

Unknown