Abstract
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 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.
Highlights
Since the discovery of cellulose, it has undergone extensive research from different research groups with the aim of understanding the reasons behind its excellent physical and chemical properties.The quest to explore cellulose for many applications still continue with many successes in unveiling the ‘cellulose mysteries.’ Due to the bioavailability, biodegradability, renewability, and above all the outstanding mechanical properties of nanocellulose, it is a cost-effective building block owing to its extensive range of applications in most disciplines
We modeled the simulation as described in Case B of the pulling mechanism, and the representation of the molecular structure at the end of each simulation observed under Visual Molecular Dynamics software as represented in Figure 4 as snapshots of the VMD movie
The population of hydrogen bonds within the crystalline cellulose structure was found to decrease as the amount of pulling force increased
Summary
Since the discovery of cellulose, it has undergone extensive research from different research groups with the aim of understanding the reasons behind its excellent physical and chemical properties.The quest to explore cellulose for many applications still continue with many successes in unveiling the ‘cellulose mysteries.’ Due to the bioavailability, biodegradability, renewability, and above all the outstanding mechanical properties of nanocellulose, it is a cost-effective building block owing to its extensive range of applications in most disciplines. Since the discovery of cellulose, it has undergone extensive research from different research groups with the aim of understanding the reasons behind its excellent physical and chemical properties. The quest to explore cellulose for many applications still continue with many successes in unveiling the ‘cellulose mysteries.’. Biodegradability, renewability, and above all the outstanding mechanical properties of nanocellulose, it is a cost-effective building block owing to its extensive range of applications in most disciplines. The monomer rings are connected to each other by a β(1-4) glycosidic linkage. To say, this means that the oxygen atom bound to the C (1) of one glucose ring covalently bonds the carbon atom
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