Thermophysical Properties of Amorphous‐Paracrystalline Celluloses by Molecular Dynamics

Abstract

Front Cover: Cellulose amorphous-paracrystalline structures of 36-chains with 4-10 glucose units per chain are obtained, and their thermophysical properties (glass-transition, expansion, compressibility, and heat capacity) at different temperatures are investigated by Molecular Dynamics using the fluctuation method with CHARMM36 force field. The findings are relevant for transformation processes of crystalline native cellulose into partially or entirely amorphous cellulose structures. This is reported by Jurgen L. Bregado, Frederico W. Tavares, Argimiro R. Secchi, Iuri S. V. Segtovich in article 2000007.