综合多种测试方法,考察了研磨对茂名高岭石粒径、形貌与微结构等理化性质的影响。重点采用^(29)Si、^(27)Al MAS NMR光谱考察了研磨过程中结构脱羟、Si、Al配位环境变化、新活性位点形成等微结构演变等。结果表明:研磨初期,高岭石六方...综合多种测试方法,考察了研磨对茂名高岭石粒径、形貌与微结构等理化性质的影响。重点采用^(29)Si、^(27)Al MAS NMR光谱考察了研磨过程中结构脱羟、Si、Al配位环境变化、新活性位点形成等微结构演变等。结果表明:研磨初期,高岭石六方片层遭到破碎,颗粒粒径逐渐减小,比表面积在研磨1 h达到最大(43.8 m^2/g);此后,颗粒发生团聚,比表面积减小,样品脱羟量和表面吸附水含量均逐渐增加。核磁Si谱和Al谱分别在化学位移-100.5和14.8处出现新的信号,归属于四面体Si与八面体Al相连顶氧质子化作用而产生的Q^3 Si-OH^+-Al结构。研磨导致高岭石脱羟,Al配位状态从AlⅥ经由AlⅤ逐渐向AlⅣ转变。展开更多
A quantitative structure-spectrum relationship (QSSR) model was developed to simulate 13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model,using multiple linear reg...A quantitative structure-spectrum relationship (QSSR) model was developed to simulate 13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model,using multiple linear regression,contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R2= 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability,the model was further used to predict the 13C NMR spectra of the carbinol carbon atoms of other nine compounds which were not included in the developed model. The average relative errors are 0.94% and 1.70%,respectively,for the training set and the predictive set. The model is statistically significant and shows good stability for data variation as tested by the leave-one-out (LOO) cross-validation. The comparison with other approaches also reveals good performance of this method.展开更多
基金Projects(20775010, 21075011) supported by the National Natural Science Foundation of ChinaProject(2008AA05Z405) supported by the National High-tech Research and Development Program of China+2 种基金Project(09JJ3016) supported by the Natural Science Foundation of Hunan Province, ChinaProject(09C066) supported by the Scientific Research Fund of Hunan Provincial Education Department, ChinaProject(2010CL01) supported by the Foundation of Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation, China
文摘A quantitative structure-spectrum relationship (QSSR) model was developed to simulate 13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model,using multiple linear regression,contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R2= 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability,the model was further used to predict the 13C NMR spectra of the carbinol carbon atoms of other nine compounds which were not included in the developed model. The average relative errors are 0.94% and 1.70%,respectively,for the training set and the predictive set. The model is statistically significant and shows good stability for data variation as tested by the leave-one-out (LOO) cross-validation. The comparison with other approaches also reveals good performance of this method.
