Molecular dynamics (MD) simulation based on force field methods is becoming more and more popular. Although MD simulations are in principle designed to reproduce the real world based on the basic physical law of motions, we realized that unit cell parameters or properties such as temperature-induced phase transition were not reproduced to the precision we expected. In order to make MD more reliable to complement experiments, we first tried to identify the origin of those discrepancies. Using one of the simplest first generation force fields, namely GROMOS, we found that one parameter related to the dihedral angle of the hydroxymethyl group directly affects the possibility to reproduce temperature-induced phase transitions of cellulose I. We also found that the partial atomic charges around the glycosidic linkage influence the monoclinic angle of cellulose I� and that the repulsive Lennard-Jones term of the united atom CH1 determines the distance between glucopyranose planes of crystalline cellulose.

Molecular dynamics simulation on crystalline cellulose: Key parameters to reproduce experimental behaviors

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.