SAXS data modelling for the characterisation of ion tracks in polymers

文献情報

出版日 2022-03-23

DOI 10.1039/D1CP05813D

インパクトファクター 3.676

著者

Shankar Dutt, Christian Notthoff, Alexander Kiy, Pablo Mota-Santiago, Stephen T. Mudie, Maria E. Toimil-Molares, Yugang Wang, Patrick Kluth

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要旨

Here, we present new models to fit small angle X-ray scattering (SAXS) data for the characterization of ion tracks in polymers. Ion tracks in polyethylene terephthalate (PET), polycarbonate (PC), polyimide (PI) and polymethyl methacrylate (PMMA) were created by swift heavy ion irradiation using 197Au and 238U with energies between 185 MeV and 2.0 GeV. Transmission SAXS measurements were performed at the Australian Synchrotron. SAXS data were analysed using two new models that describe the tracks by a cylindrical structure composed of a highly damaged core with a gradual transition to the undamaged material. First, we investigate the ‘Soft Cylinder Model’, which assumes a smooth function to describe the transition region by a gradual change in density from a core to a matrix. As a simplified and computational less expensive version of the ‘Soft Cylinder Model’, the ‘Core Transition Model’ was developed to enable fast fitting. This model assumes a linear increase in density from the core to the matrix. Both models yield superior fits to the experimental SAXS data compared with the often-used simple ‘Hard Cylinder Model’ assuming a constant density with an abrupt transition.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.