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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。
Prediction of the physical and chemical properties of polymer materials in chemical engineering has been of great concern. Group contribution method is a very effective method to estimate the properties. Based on the principle of group contribution, this paper organizes and classifies the properties of polymers that can be estimated, and finally uses the visual programming language Delphi7.0 and Access database to finally realize the estimation procedure. The property estimation software can intelligently determine the phase state of the polymer, and use the estimation model under the corresponding phase state to predict the property, and also can predict the relationship between the property and the temperature and the molecular weight. Finally, the properties of polylactic acid, a biodegradable material, were evaluated by software. Properties include density, glass transition temperature, melting point, semi-decomposition temperature, solubility parameter, surface tension, elastic modulus and refractive index. Comparing the experimental value with the estimated value, the average relative error is only 3.37%. In addition, the software can also be estimated polylactic acid glass transition temperature and molecular weight, and heat capacity and temperature curve, and the trend of the experimental curve are basically the same. In conclusion, the software has the advantages of friendly interface, convenient operation, simultaneous estimation of properties of various polymers and the like, which can guide the experiment of polymer synthesis and property determination.