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X-ray diffraction-based electronic structure calculations and experimental x-ray analysis for medical and materials applications.

机译:基于X射线衍射的电子结构计算和用于医学和材料应用的实验X射线分析。

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This thesis includes x-ray experiments for medical and materials applications and the use of x-ray diffraction data in a first-principles study of electronic structures and hyperfine properties of chemical and biological systems.;Polycapillary focusing lenses were used to collect divergent x rays emitted from conventional x-ray tubes and redirect them to form an intense focused beam. These lenses are routinely used in microbeam x-ray fluorescence analysis. In this thesis, their potential application to powder diffraction and focused beam orthovoltage cancer therapy has been investigated.;In conventional x-ray therapy, very high energy (∼ MeV) beams are used, partly to reduce the skin dose. For any divergent beam, the dose is necessarily highest at the entry point, and decays exponentially into the tissue. To reduce the skin dose, high energy beams, which have long absorption lengths, are employed, and rotated about the patient to enter from different angles. This necessitates large expensive specialized equipment. A focused beam could concentrate the dose within the patient. Since this is inherently skin dose sparing, lower energy photons could be employed. A primary concern in applying focused beams to therapy is whether the focus would be maintained despite Compton scattering within the tissue. To investigate this, transmission and focal spot sizes as a function of photon energy of two polycapillary focusing lenses were measured. The effects of tissue-equivalent phantoms of different thicknesses on the focal spot size were studied. Scatter fraction and depth dose were calculated.;For powder diffraction, the polycapillary optics provide clean Gaussian peaks, which result in angular resolution that is much smaller than the peak width due to the beam convergence. Powder diffraction (also called coherent scatter) without optics can also be used to distinguish between tissue types that, because they have different nanoscale structures, scatter at different angles. Measurements were performed on the development of coherent scatter imaging to provide tissue type information in mammography.;Atomic coordinates from x-ray diffraction data were used to study the nuclear quadrupole interactions and nature of molecular binding in DNA/RNA nucleobases and molecular solid BF3 systems.
机译:本文包括用于医学和材料应用的X射线实验,以及在电子原理和化学和生物系统超精细特性的第一性原理研究中使用X射线衍射数据。多毛细管聚焦透镜用于收集发散的X射线从传统的X射线管发出并重新定向以形成强烈的聚焦光束。这些透镜通常用于微束X射线荧光分析。本文研究了它们在粉末衍射和聚焦束正电压治疗中的潜在应用。在传统的X射线治疗中,使用了很高能量的MeV束,部分是为了减少皮肤剂量。对于任何发散光束,剂量必定在入射点处最高,并呈指数衰减进入组织。为了减少皮肤剂量,采用了具有长吸收长度的高能量束,并围绕患者旋转以从不同角度进入。这需要大型昂贵的专用设备。聚焦光束可以将剂量集中在患者体内。由于这本质上是节省皮肤剂量的,因此可以使用较低能量的光子。将聚焦束应用于治疗的主要问题是尽管康普顿在组织内散射,聚焦是否仍将保持。为了对此进行研究,测量了两个多毛细管聚焦透镜的透射率和焦点尺寸与光子能量的关系。研究了不同厚度的组织等效体模对焦斑大小的影响。计算了散射分数和深度剂量。对于粉末衍射,多毛细管光学器件提供干净的高斯峰,由于光束会聚,导致角分辨率远小于峰宽。没有光学器件的粉末衍射(也称为相干散射)也可以用来区分组织类型,因为它们具有不同的纳米级结构,因此会以不同的角度散射。对相干散射成像的发展进行了测量,以提供乳房X线照相术中的组织类型信息。;使用X射线衍射数据的原子坐标研究了DNA / RNA核碱基和分子固体BF3系统中的核四极相互作用和分子结合的性质。 。

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