K-Edge Structure in Shock-Compressed Chlorinated Parylene

IF 1.7 Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Atoms Pub Date : 2023-10-18 DOI:10.3390/atoms11100135
David Bailie, Steven White, Rachael Irwin, Cormac Hyland, Richard Warwick, Brendan Kettle, Nicole Breslin, Simon N. Bland, David J. Chapman, Stuart P. D. Mangles, Rory A. Baggot, Eleanor R. Tubman, David Riley
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Abstract

We have carried out a series of experiments to measure the Cl K-absorption edge for shock-compressed samples of chlorinated parylene. Colliding shocks allowed us to compress samples up to four times the initial density with temperatures up to 10 eV. Red shifts in the edge of about 10 eV have been measured. We have compared the measured shifts to analytical modelling using the Stewart–Pyatt model and adaptions of it, combined with estimates of density and temperature based on hydrodynamic modelling. Modelling of the edge position using density functional theory molecular dynamics (DFT-MD) was also used and it was found that good agreement was only achieved when the DFT simulations assumed conditions of lower temperature and slightly higher density than indicated by hydrodynamic simulations using a tabular equation of state.
冲击压缩氯化聚对二甲苯的k边结构
我们进行了一系列的实验来测量氯化聚对二甲苯的冲击压缩样品的Cl - k吸收边。碰撞冲击使我们能够在高达10 eV的温度下将样品压缩到初始密度的四倍。在大约10 eV的边缘测量了红移。我们将测量到的位移与使用Stewart-Pyatt模型及其改编的分析模型进行了比较,并结合了基于流体动力学模型的密度和温度估计。利用密度泛函理论分子动力学(DFT- md)对边缘位置进行了建模,发现只有在DFT模拟假设温度较低、密度稍高的条件下,才比使用表格状态方程的流体动力学模拟所表明的条件下,才能获得良好的一致性。
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来源期刊
Atoms
Atoms Physics and Astronomy-Nuclear and High Energy Physics
CiteScore
2.70
自引率
22.20%
发文量
128
审稿时长
8 weeks
期刊介绍: Atoms (ISSN 2218-2004) is an international and cross-disciplinary scholarly journal of scientific studies related to all aspects of the atom. It publishes reviews, regular research papers, and communications; there is no restriction on the length of the papers. Our aim is to encourage scientists to publish their experimental and theoretical research in as much detail as possible. Full experimental and/or methodical details must be provided for research articles. There are, in addition, unique features of this journal: -manuscripts regarding research proposals and research ideas will be particularly welcomed. -computed data, program listings, and files regarding the full details of the experimental procedure, if unable to be published in a normal way, can be deposited as supplementary material. Scopes: -experimental and theoretical atomic, molecular, and nuclear physics, chemical physics -the study of atoms, molecules, nuclei and their interactions and constituents (protons, neutrons, and electrons) -quantum theory, applications and foundations -microparticles, clusters -exotic systems (muons, quarks, anti-matter) -atomic, molecular, and nuclear spectroscopy and collisions -nuclear energy (fusion and fission), radioactive decay -nuclear magnetic resonance (NMR) and electron spin resonance (ESR), hyperfine interactions -orbitals, valence and bonding behavior -atomic and molecular properties (energy levels, radiative properties, magnetic moments, collisional data) and photon interactions
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