Premium
Thermophysical Properties of Amorphous‐Paracrystalline Celluloses by Molecular Dynamics
Author(s) -
Bregado Jurgen Lange,
Tavares Frederico Wanderley,
Secchi Argimiro Resende,
Segtovich Iuri Soter Viana
Publication year - 2020
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.202070007
Subject(s) - paracrystalline , amorphous solid , cellulose , glass transition , molecular dynamics , materials science , compressibility , thermodynamics , chemical physics , polymer , chemical engineering , chemistry , crystallography , physics , computational chemistry , organic chemistry , composite material , engineering
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 27.