文献类型：期刊文献

中文题名：利用Delphi7.0语言＋Access数据库开发聚合物物性估算软件

英文题名：Development of the software of prediction of polymer properties using Delphi 7.0 and Access database

作者：李国栋[1];戎宗明[1];程树军[2]

机构：[1]华东理工大学化学与分子工程学院化学系424信箱;[2]华东理工大学材料科学与工程学院,上海200237

年份：2009

卷号：26

期号：4

起止页码：390

中文期刊名：计算机与应用化学

外文期刊名：Computers and Applied Chemistry

收录：CSTPCD;;北大核心:【北大核心2008】；CSCD:【CSCD2011_2012】；

基金：国家863计划(2007AA02Z450)

语种：中文

中文关键词：物性预测;基团贡献法;估算软件;聚合物;Delphi;7.0

外文关键词：physicochemcial property prediction method, group contribution, estimation software, polymer, Delphi 7.0

摘要：预测聚合物材料的理化性质在化学工程中一直备受关注。基团贡献法是物性估算的一种很有效的方法。本文根据基团贡献的原理,整理和归类聚合物可估算的性质,并利用可视化编程语言Delphi7.0和Access数据库,终于实现估算的程序化。此物性估算软件可以智能地判断聚合物所处的相态,并利用对应相态下的估算模型预测性质,还可以预测性质与温度、分子量的关系。最后,利用软件对可降解材料聚乳酸进行物性估算,性质包括密度、玻璃化温度、熔点、半分解温度、溶解度参数、表面张力、弹性模量和折射率。对比实验值与估算值发现,平均相对误差仅为3.37%。此外,利用软件还可以估算得到聚乳酸玻璃化温度与分子量,以及热容与温度的关系曲线,与实验曲线的趋势基本一致。综上所述,证实该软件有界面友好,操作方便,可同时估算多种聚合物性质等优点,对聚合物的合成和性质测定实验有指导作用。
To predict polymers＇ physicochemical properties is always attractive in the chemical engineering. Group contribution method is an effective method for physicochemical property prediction. This paper, based on the principle of group contribution, gathered and classified polymers＇ properties. In addition, it used visual programming language Delphi 7.0 and Access database to computerize the procedure of prediction. This software can be used to judge polymers＇ phase intellectively and estimate the properties according to the different phases. Moreover, it also can produce the relationship curve between property and temperature （or molecular weight）. At last, this software was applied to predict the properties of polylactic acid, which is a degradable material. These properties include density, glass transition temperature, melting point, half decomposition temperature, solubility parameter, surface tension, modulus of elasticity and refractive index. By comparing experimental values with estimated values, the average relative error is only 3.37%. Besides, both the relationship between glass transition temperature and molecular weight, and the relationship between heat capacity and temperature can be achieved, which trends are by and large identical with experimental curves. Above all, this software has friendly interface and convenient operation. Meanwhile, it can predict many kinds of polymers＇ properties. Therefore this software has an instructional effect on synthesis and properties measurement of polymers.