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X-ray structure analysis system for fibrous polymers using imaging plate and GUI

使用成像板和 GUI 的纤维聚合物 X 射线结构分析系统

基本信息

批准号：
10555329
负责人：
OKUYAMA Kenji
金额：
$ 2.88万
依托单位：
Tokyo University of Agriculture and Technology
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
1998
资助国家：
日本
起止时间：
1998 至 2001
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-10555329/
关键词：
fibrous polymer crystalline polymer graphic user interface fiber diffraction x-ray diffraction LALS crystal structure analysis imaging plate 強度測定システムファイバーデイフラクション纎維状高分子纎維回折 X線回析組織回析 X線強度測定システム

项目摘要

The aim of this research project is to improve X-ray structure analysis system for fibrous polymers which we are using in our laboratory and to circulate this system globally for the benefit of related researchers. We changed our initial plan because of the high performance personal computer being available on the market with reasonable price during four years of this research term. In our final plan, we divided the system into two parts, data processing part and structure analysis part. For the former part we use a Work Station and for the latter we use several MS-Windows PCs having a minimum of Pentium. In this project we mainly improved structure analysis part and following results were obtained.(1) WinLALS program was reconstructed from the latest version of LALS (Linked-Atom Least-Squares) program and coded with Fortran 90 to run on MS-Windows PC.(2) PreLALS was designed to help WinLALS users to prepare input data with easy-to-use graphical user interface, to view molecular and crystal structure at various stages of structure analysis, and to execute WinLALS.(3) Four computational results of WinLALS program for the compounds of chitosan, triacetylcurdlan, polyimide and poly(ethylenesuccinate) were completely coincident with those obtained by the recent version of LALS. There are many merits of using PCs, such as computational time, easy to use and cost efficiency without burden.

本研究项目的目的是改进我们实验室使用的纤维聚合物X射线结构分析系统，并将该系统在全球范围内推广，以造福相关研究人员。在本研究期的四年中，由于市场上有价格合理的高性能个人计算机，我们改变了最初的计划。在我们最终的方案中，我们将系统分为两个部分，数据处理部分和结构分析部分。对于前一部分，我们使用一个工作站，对于后者，我们使用几个MS-Windows PC具有最低的奔腾。本课题主要对结构分析部分进行了改进，取得了如下成果。(1)WinLALS程序由LALS（Linked-Atom Least-Squares）程序的最新版本改造而成，用Fortran 90语言编写，可在MS-Windows PC上运行。(2)PreLALS旨在帮助WinLALS用户通过易于使用的图形用户界面准备输入数据，查看结构分析各个阶段的分子和晶体结构，并执行WinLALS。(3)WinLALS程序对壳聚糖、三乙酰凝胶多糖、聚酰亚胺和聚丁二酸乙二酯四种化合物的计算结果与最新版本的LALS程序计算结果完全一致。使用PC机有许多优点，如计算时间短，使用方便，成本效益低，没有负担。