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A new all‐atom force field for crystalline cellulose I
Author(s) -
Neyertz S.,
Pizzi A.,
Merlin A.,
Maigret B.,
Brown D.,
Deglise X.
Publication year - 2000
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/1097-4628(20001209)78:11<1939::aid-app130>3.0.co;2-9
Subject(s) - force field (fiction) , cellulose , moduli , characterization (materials science) , field (mathematics) , materials science , hydrogen bond , hydrogen atom , molecular dynamics , atom (system on chip) , thermodynamics , chemical physics , crystallography , physics , chemistry , computational chemistry , molecule , nanotechnology , mathematics , organic chemistry , computer science , quantum mechanics , pure mathematics , embedded system , alkyl
The details of a new all‐atom force field designed to reproduce the phases of the native I‐α and I‐β forms found in crystalline cellulose I are reported in this article. The energy differences, densities, unit cell parameters, and moduli are in close agreement with experimental evidence. Analyses of the modular dynamics simulations also included thermodynamic data and angle distributions as well as characterization of the intrachain, intrasheet, and intersheet hydrogen‐bond networks for both phases under study. © 2000 John Wiley & Sons, Inc. J Appl Polym Sci 78: 1939–1946, 2000