CELLULOSE CRYSTAL STRUCTURE AND FORCE FIELDS, 2010 TAPPI International Conference on Nanotechnology for the Forest Product Industry

Please Note: This document will be available in PDF format in the "My Electronic Documents" link on the home page once your order has been completed. Please make sure you have the latest version of Acrobat Reader. Click on the Acrobat Reader icon to check for the latest version, it’s FREE. To print a hardcopy of a PDF file correctly you must have a postscript printer. If you are not sure if your printer is a postscript printer please refer to your owner’s manual.

Classical molecular mechanics force fields for carbohydrates are widely used for molecular dynamics simulations of crystalline cellulose, in particular, cellulose Iβ. To investigate the impact of choice of force field on crystalline cellulose structure and properties we have performed a comparative study of four different carbohydrate force fields. Molecular dynamics simulations applying the different force fields were performed on a solvated cellulose Iβ crystal. The crystal consisted of 36 cellulose chains, each of them 40 glucose units long, arranged in a crystal manner with a square cross section. These simulations show that the differences in force fields are of great importance for the resulting relaxed cellulose structure. The orientation of the hydroxymethyl groups is a key parameter and an indicator of different hydrogen bonding patterns that may be found in crystalline cellulose.