Chirality and bound water in the hierarchical cellulose structure

A Paajanen, S Ceccherini, T Maloney, JA Ketoja - Cellulose, 2019 - Springer
The origins of the unique properties of natural fibres have remained largely unresolved
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 …

Multiscale modelling of irradiation in nanostructures

K Nordlund, F Djurabekova - Journal of Computational Electronics, 2014 - Springer
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 …

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) …

Multiscale strategy for predicting radiation chemistry in polymers

MP Kroonblawd, A Yoshimura, N Goldman… - Journal of Chemical …, 2022 - ACS Publications
A primary mode for radiation damage in polymers arises from ballistic electrons that induce
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 …

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 …

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 …

A quantum-based approach to predict primary radiation damage in polymeric networks

MP Kroonblawd, N Goldman, A Maiti… - Journal of Chemical …, 2020 - ACS Publications
Initial atomistic-level radiation damage in chemically reactive materials is thought to induce
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 …