A new all-atom force field for crystalline cellulose I

The details of a new all-atom force field designed to reproduce the phases of the native I-alpha and I-beta forms found in crystalline cellulose I are reported in this article. The energy differences, densities, unit cell par ameters, and moduli are in close agreement with experimental evidence. Anal yses of the modular dynamics simulations also included thermodynamic data a nd angle distributions as well as characterization of the intrachain, intra sheet, and intersheet hydrogen-bond networks for both phases under study. ( C) 2000 John Wiley & Sons, Inc.