Abstract
Cellulose is the most naturally occurring biomolecular polymers ensemble into cellulose nanofibers that has both amorphous and crystalline domains in proportions dependent on the source. Cellulose nanofibrils have raised significant interest as excellent structural materials with exceptional mechanical properties. It is important to understand the structure of CNF and its synergy. This study entails molecular dynamics simulations of the cellulose nanofibrils to give insightful understanding of its atomic details in response to temperature. GROningen Machine for Chemical Simulations (GROMACS) is used as the simulations software and All-Atom Optimized Potential for Liquid Simulations (OPLS-AA) force field is chosen for the simulation. To understand the thermally induced structural changes, lattice parameters, crystal density, hydrogen bonding network and other parameters are critically analyzed. The total number of hydrogen bonds is also observed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.