直链聚合物的结构性质关系的模糊集理论方法建模  

Structure-property relationship modeling for linear chain polymers by Fuzzy set theory

作　　者：孙红[1] 唐应武[1] 吴国是[1] 张复实[1] 陈锡侨[2] 

机构地区：[1]清华大学化学系,北京100084 [2]澳门大学

出　　处：《计算机与应用化学》2003年第4期381-385,共5页Computers and Applied Chemistry

摘　　要：将模糊集理论方法用于直链聚合物的结构性质关系建模,构造了两个模型。一个是直链聚合物的基团法描述的结构参数与其12种性质间定量关系的模型(模型1F);一个是直链聚合物的连接性指数描述的结构参数与其12种性质间定量关系的模型(模型2F)。两个模型给出的12种性质的拟合误差(拟合值与实验值间的标准偏差)分别是:V(298K)为15.1(模型1F)/58.4(模型2F)cc/mole,E_(cob)为6.580/17.838KJ/mole,δ为0.8225/3.2168(J/cc)^(0.5),F_d为274/491 J^(0.5)cm^(1.5)/mole,T_g为30/77 K,P_s为23/66(cc/mole)(dyn/cm)^(1/4),n为0.0125/0.0951,ζ为9/24 10^(-6) cc/mole,U_R为570/1240 cm^(10/3)/(sec^(1/3)mole),U_H为549/1428 cm^(10/3)/(sec^(1/3) mole),H_(ηsum)为511/1729 gJ^(1/3)/mole^(4/3),Y_(d,1/2)为10.5/27.1K kg/mole。结果表明,所建立的模型可用于预测,且为聚合物结构性质关系建模引入了一个新的数学工具。Two structure-property relationship models were made by fuzzy set theory for linear chain polymers. Model IF quantified the relationships between the 12 properties and the descriptors which were given by the group method, and Model 2F quantified the relationships between the 12 properties and the descriptors which were given by connectivity indexes method. Standard deviations between the fitted value and the experimental value of two models were: 15. 1 (model 1F) /58. 4( model 2F) cc/mole for V (298K) , 6. 580/ 17.838 KJ/mole for Ecob , 0.8225/3.2168 (J/cc)0.5 for 8, 274/491 J0.5 cm1.5/mole for Fd , 30/77 K for Tg , 23/66 (cc/mole) (dyn/cm)1/4 for Ps , 0.0125/0.0951 for n , 9/24 10-6cc/mole for S, 570/1240 cm10/3/( sec1/3mole) for UR , 549/1428 cm10/3/ (secl/3mole) for UH , 511/1729 gJ1/3/mole4/3 for Hη8um , 10.5/27.1 K* kg/mole for Yd 1/2. The results indicate that the models could be used to predict the properties of linear chain polymers, and FST is one of a new tool for the polymer QSPR study.

关 键 词：直链聚合物 结构性质 关系 模糊集理论 建模 基团 连接性指数 

分 类 号：O632[理学—高分子化学] O631.1[理学—化学]