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Title: Low-energy irradiation effects in cellulose

Using molecular dynamics simulations, we determined the threshold energy for creating defects as a function of the incident angle for all carbon and oxygen atoms in the cellulose monomer. Our analysis shows that the damage threshold energy is strongly dependent on the initial recoil direction and on average slightly higher for oxygen atoms than for carbon atoms in cellulose chain. We also performed cumulative bombardment simulations mimicking low-energy electron irradiation (such as TEM imaging) on cellulose. Analyzing the results, we found that formation of free molecules and broken glucose rings were the most common forms of damage, whereas cross-linking and chain scission were less common. Pre-existing damage was found to increase the probability of cross-linking.
Authors:
;  [1]
  1. Department of Physics, University of Helsinki, P.O. Box 43, FIN-00014 University of Helsinki (Finland)
Publication Date:
OSTI Identifier:
22271229
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; CARBON; CELLULOSE; COMPUTERIZED SIMULATION; CROSS-LINKING; ELECTRON BEAMS; GLUCOSE; IRRADIATION; MOLECULAR DYNAMICS METHOD; MOLECULES; MONOMERS; OXYGEN; RADIATION EFFECTS; RECOILS; THRESHOLD ENERGY; TRANSMISSION ELECTRON MICROSCOPY