“Ultima Ratio”:模拟宽范围X射线散射和衍射 “Ultima Ratio”: Simulating wide-range X-ray scattering and diffraction

作者:Brian R. Pauw Sofya Laskina Aakash Naik Glen J. Smales Janine George Ingo Breßler Philipp Benner

我们展示了一种模拟宽范围X射线散射模式的策略,该策略涵盖了小散射角和宽散射角以及通常用于对分布函数(PDF)分析的散射角。这种模拟模式可以用于测试整体分析模型,并且由于衍射强度与散射强度在同一尺度上,可以为确定结晶度提供一种新的途径。在64 nm金属有机框架(MOF)颗粒上演示了“Ultima Ratio”策略,从Q<0.01 1/nm到Q<150 1/nm计算,分辨率为0.16埃。计算采用了修改后的三维快速傅立叶变换(3D-FFT),其修改使至少8000 ^3体素大小的矩阵能够进行变换。将这些修改后的3D FFT中的多个组合起来以改善低Q行为。将所得曲线与在多分散MOF粉末上测量的宽范围散射图案进行比较。在计算时 We demonstrate a strategy for simulating wide-range X-ray scatteringpatterns, which spans the small- and wide scattering angles as well as thescattering angles typically used for Pair Distribution Function (PDF) analysis.Such simulated patterns can be used to test holistic analysis models, and,since the diffraction intensity is on the same scale as the scatteringintensity, may offer a novel pathway for determining the degree ofcrystallinity. The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal OrganicFramework (MOF) particle, calculated from Q < 0.01 1/nm up to Q < 150 1/nm,with a resolution of 0.16 Angstrom. The computations exploit a modified 3D FastFourier Transform (3D-FFT), whose modifications enable the transformations ofmatrices at least up to 8000^3 voxels in size. Multiple of these modified3D-FFTs are combined to improve the low-Q behaviour. The resulting curve iscompared to a wide-range scattering pattern measured on a polydisperse MOFpowder. While computationally intensive, the approach is expected to be usefulfor simulating scattering from a wide range of realistic, complex structures,from (poly-)crystalline particles to hierarchical, multicomponent structuressuch as viruses and catalysts. 论文链接:http://arxiv.org/pdf/2303.13435v1 更多计算机论文:http://cspaper.cn/

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