Engineering Science and Materials Commons^™

Molecular Dynamics Investigation Of The Arabinan-Cellulose Interface For Cellulose Nanocomposite Applications, Luke Thornley

Materials Engineering

Atom level computer simulations of the arabinan and cellulose interface were performed to better understand the mechanisms that give arabinan-cellulose composites (ArCCs) their strength with the goal to improve man-made ArCCs. The molecular dynamics (MD) software LAMMPS was used in conjunction with the ReaxFF/c force field to model the bond between cellulose and arabinan. A cellulose nanocrystal with dimensions 51 x 32 x 8 Å was minimized with various weight percent of water, 0%, 3%, 5%, 8%, 10%, and 12%. After the system was equilibrated for at least 100,000 femtoseconds, an arabinan molecule composed of 8 arabinose rings was added …