Development of Integrated XRD StructureAnalytical System and Evaluations of Nematic Disordered Polymer Structure

为了快速、准确地评价高分子材料的多种结构，在Windows PC计算机上构建了一个分析系统。通过可视化图形界面对粉末XRD衍射仪和二维像板探测器的数据进行处理，进入结构分析阶段。实现了各种功能，用于自动几何校正和所需数据的提取，产生线强度和宽度数据以及反射几何和单元格搜索。该图形表示适合于各种类型的轮廓对21（衍射角），（倒数X）， J（倒数Y），（方位角）。数值处理可以处理多个数据之间的关系。结晶度，晶体大小，晶格无序性和链取向可以评估。将键长和键角参数保持在标准值的连接原子Rietveld方法用于三维晶体和二维无序类向列液晶结构的结构分析。通过势能计算对结构进行了评价。该系统可用于多种导电功能聚合物的结构评价。

An analytical system operating in Windows PC computers was composed for quick and accurate XRD evaluation of versatile structures in polymeric materials. The data of powder XRD diffractometer and two-dimensional image-plate detector were processed through the visual graphic interface to the stage of structure analyses. A wide variety of functions was implemented for the automatic geometrical corrections and the extraction of the desired data, yielding the data of line intensity and width as well as the reflection geometry and unit-cell search. The graphic presentation was suited for various type of profiles against 21 (diffraction angle), (reciprocal X), J (reciprocal Y), (azimuth angle). Numerical processing can be treated between multiple data. Crystallinity, crystal size, lattice disorder, and chain orientation could be evaluated. The linked-atom Rietveld method which can hold the parameters of bond lengths and bond angles in their standard values was included for the structure analyses of three-dimensional crystal and also two-dimensional disordered nematic-like liquid-crystalline structures. The structure was evaluated by the potential energy calculations. This system was applied for the structure evaluation of a variety of electro-conducting functional polymers.