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Chirality and bound water in the hierarchical cellulose structure
The origins of the unique properties of natural fibres have remained largely unresolved
because of the complex interrelations between structural hierarchy, chirality and bound …
because of the complex interrelations between structural hierarchy, chirality and bound …
High-temperature decomposition of amorphous and crystalline cellulose: reactive molecular simulations
A Paajanen, A Rinta-Paavola, J Vaari - Cellulose, 2021 - Springer
We study the thermal decomposition of cellulose using molecular simulations based on the
ReaxFF reactive force field. Our analysis focuses on the mechanism and kinetics of chain …
ReaxFF reactive force field. Our analysis focuses on the mechanism and kinetics of chain …
Multiscale modelling of irradiation in nanostructures
Ion and electron irradiation can be used to modify not only conventional materials such as
silicon, but also nanostructures. This opens up exciting possibilities for basic science studies …
silicon, but also nanostructures. This opens up exciting possibilities for basic science studies …
Radiation-induced graft polymerization of N-isopropyl acrylamide onto microcrystalline cellulose: Assessing the efficiency of the peroxidation method
SF Mohamad, V Aguié-Béghin, B Kurek… - Radiation Physics and …, 2022 - Elsevier
This article reports on the development of an experimental protocol based on the radiation-
induced graft polymerization of a temperature-responsive polymer onto cellulose (MCC) …
induced graft polymerization of a temperature-responsive polymer onto cellulose (MCC) …
Multiscale strategy for predicting radiation chemistry in polymers
A primary mode for radiation damage in polymers arises from ballistic electrons that induce
electronic excitations, yet subsequent chemical mechanisms are poorly understood. We …
electronic excitations, yet subsequent chemical mechanisms are poorly understood. We …
Short-and long-term effects of X-ray Synchrotron radiation on cotton paper
A Gimat, S Schöder, M Thoury, M Missori… - …, 2020 - ACS Publications
X-ray analytical techniques are increasingly being used to study manuscripts and works of
art on paper, whether with laboratory equipment or synchrotron sources. However, it is …
art on paper, whether with laboratory equipment or synchrotron sources. However, it is …
Evaluation of radiation resistance of polystyrene using molecular dynamics simulation
YH Yeon, HE Shim, JH Park, NH Lee, JY Park… - Materials, 2022 - mdpi.com
The scission rates of polystyrene and fluorinated polystyrene irradiated in an irradiation
facility with Co-60 γ-rays were determined using molecular dynamics simulation and gel …
facility with Co-60 γ-rays were determined using molecular dynamics simulation and gel …
Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog
N Troup, MP Kroonblawd, D Donadio… - Macromolecular …, 2024 - Wiley Online Library
An atomic‐level understanding of radiation‐induced damage in simple polymers like
polyethylene is essential for determining how these chemical changes can alter the physical …
polyethylene is essential for determining how these chemical changes can alter the physical …
A quantum-based approach to predict primary radiation damage in polymeric networks
Initial atomistic-level radiation damage in chemically reactive materials is thought to induce
reaction cascades that can result in undesirable degradation of macroscale properties …
reaction cascades that can result in undesirable degradation of macroscale properties …
Low-energy irradiation effects in cellulose
J Polvi, K Nordlund - Journal of Applied Physics, 2014 - pubs.aip.org
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 …
defects as a function of the incident angle for all carbon and oxygen atoms in the cellulose …