Atomistic molecular dynamics study to investigate thermal response of cellulose nanofibrils using GROMACS

초록

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.

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