杭州师范大学学报（自然科学版）
杭州師範大學學報（自然科學版）
항주사범대학학보（자연과학판）
JOURNAL OF HANGZHOU NORMAL UNIVERSITY(NATURAL SCIENCE EDITION)
2014年
2期
113-122
,共10页
程大海%伍川%董红%武侠%张引弟
程大海%伍川%董紅%武俠%張引弟
정대해%오천%동홍%무협%장인제
基团贡献法%摩尔折射度%摩尔体积%折射率%硅烷%硅氧烷
基糰貢獻法%摩爾摺射度%摩爾體積%摺射率%硅烷%硅氧烷
기단공헌법%마이절사도%마이체적%절사솔%규완%규양완
group contribution method%molar refraction%molar volume%refractive index%silane%siloxane
基于基团贡献法对110种硅烷和硅氧烷分子进行拆分，分别以摩尔折射度和摩尔体积文献计算值与模型预测值之间的最小残差平方和为目标函数，采用最优化组合算法回归得到各官能团的摩尔折射度和摩尔体积，考察了化合物摩尔折射度、摩尔体积和折射率估算值与文献值之间的偏差，结果表明计算值和文献值接近，确定的各官能团的摩尔折射度和摩尔体积数值可用于有机硅化合物和聚合物折射率的预测和估算。
基于基糰貢獻法對110種硅烷和硅氧烷分子進行拆分，分彆以摩爾摺射度和摩爾體積文獻計算值與模型預測值之間的最小殘差平方和為目標函數，採用最優化組閤算法迴歸得到各官能糰的摩爾摺射度和摩爾體積，攷察瞭化閤物摩爾摺射度、摩爾體積和摺射率估算值與文獻值之間的偏差，結果錶明計算值和文獻值接近，確定的各官能糰的摩爾摺射度和摩爾體積數值可用于有機硅化閤物和聚閤物摺射率的預測和估算。
기우기단공헌법대110충규완화규양완분자진행탁분，분별이마이절사도화마이체적문헌계산치여모형예측치지간적최소잔차평방화위목표함수，채용최우화조합산법회귀득도각관능단적마이절사도화마이체적，고찰료화합물마이절사도、마이체적화절사솔고산치여문헌치지간적편차，결과표명계산치화문헌치접근，학정적각관능단적마이절사도화마이체적수치가용우유궤규화합물화취합물절사솔적예측화고산。
110 kinds of silane and siloxane chemicals have been divided into 10 kinds of basic group structure based on the group contribution method .Taking the minimum residual sum of squares between the literature value of molar fraction as well as molar volume and the model predicted value as the objective functions respectively ,the molar fraction and molar volume of each group are obtained by optimal combination algorithm .The values of molar refraction ,molar volume and refractive index of each compound are estimated ,and the deviations between the estimated values and literature values are investigated and compared .The results indicate that deviations are small ,which proves that the estimated molar refraction and molar volume of each group can be beneficial to the prediction and estimation for the refractive index of silane or siloxane with determined structure .
