Muthoka Ruth M, Kim Hyun Chan, Kim Jung Woong, Zhai Lindong, Panicker Pooja S, Kim Jaehwan
Creative Research Center for Nanocellulose Future Composites, Department of Mechanical Engineering, Inha University, 100 Inha-ro, Michuhol-ku, Incheon 22212, Korea.
Materials (Basel). 2020 Feb 5;13(3):710. doi: 10.3390/ma13030710.
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 β 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.
纤维素纳米纤维（CNF）具有优异的机械性能，这已通过实验技术得到广泛证实。然而，了解纤维素的作用机制和固有结构行为在其应用研究领域的快速发展中至关重要。本研究着重探讨在外部力作用下CNF的原子分子相互作用，主要是氢键，会发生什么情况。本文研究了CNF结构内的氢键差异。为实现这一目标，使用GROMACS软件结合OPLS - AA力场，在水中的平衡条件下对纤维素Iβ纳米纤维进行分子动力学模拟。值得注意的是，当施加拉力时，CNF内的氢键会被破坏。发现CNF的模拟杨氏模量为161 GPa。纤维素链内的模拟剪切呈现出一种趋势，即在较高力作用下氢键破坏更多。
