非线性Kalman滤波法计算有机物不同温度下的热力学性质

本课题组提出的"定位分布贡献方法"已应用于预测有机物的临界性质及在固定温度下的热力学性质，本申请进一步拓宽其应用领域，建立温度相关定位分布贡献模型，预测有机物不同温度下的热力学性质。本课题将对有机物分子基团属性的划分重新定义，提出并量化分子中的定位因子，构建有机物分子统一的"定位分布贡献"体系，解决有机物同分异构体（包括顺反异构体）的分辨难题；针对特定分子基团属性及其分布，设计"温度表征函数"，定量探索温度对物性的影响；以非线性Kalman滤波器为实施手段，即以寻找物性数据"真值"为目标，克服传统物性估算方法以寻找"最小残差和"为目标的局限性，确定用于预测有机物不同温度下热力学性质的温度相关定位分布函数数学模型，并将该法应用于多种有机物包括农药，药物及典型环境污染物等复杂结构化合物的蒸汽压、蒸发焓、热容量、粘度和密度等物性的预测，为现代化学化工工艺设计和环境污染评价提供基础数据．

A positional distributive contribution method, recently proposed by our group, has been successfully used to predict the critical properties and thermodynamic properties of organic compounds at a fixed temperature. In order to predict thermodynamic properties at various temperatures, further extend application areas of this method,the main objective of this study is to develop and establish a new temperature-dependence positional distributive contribution function model. In this work,the division approach of molecules groups' properties will be re-defined, then, combining position factors, a universal and integrated "positional distributive contribution" system is to be established. As a consequence, all isomers, including the cis and trans isomers, would be distinguished well.According to molecules groups' properties and distribution, various tempeature function would be designed.For the nonlinear Kalman filter, the calculation target is to find "the true value" of physi-chemical properties but not "the smallest residuals summation" as the traditional physi-chemical properties estimation methods do. Therefore, the nonlinear Kalman filter is to be used effectively for the model development. Lastly, the temperature-dependence positional distributive function model would be developed and confirmed, and this new model would be used for prediction of vapour pressures,the vaporization enthalpy, thermal capacity, viscosity, and density of complex structure organics including pesticides,drugs,and representative environmental pollutants, by which basic data could be obtained for modern chemistry and chemical technics design, environmental protection and pollution estimation.