摘要
Support vector regression （SVR） combined with particle swarm optimization for its parameter optimization is employed to establish a model for predicting the Henry constants of multi-walled carbon nanotubes （MWNTs） for adsorption of volatile organic compounds （VOCs）. The prediction performance of SVR is compared with those of the model of theoretical linear salvation energy relationship （TLSER）. By using leave-one-out cross validation of SVR test Henry constants for adsorption of 35 VOCs on MWNTs, the root mean square error is 0.080, the mean absolute percentage error is only 1.19~, and the correlation coefficient （R2） is as high as 0.997. Compared with the results of the TLSER model, it is shown that the estimated errors by SVR are ali smaller than those achieved by TLSER. It reveals that the generalization ability of SVR is superior to that of the TLSER model Meanwhile, multifactor analysis is adopted for investigation of the influences of each molecular structure descriptor on the Henry constants. According to the TLSER model, the adsorption mechanism of adsorption of carbon nanotubes of VOCs is mainly a result of van der Waals and interactions of hydrogen bonds. These can provide the theoretical support for the application of carbon nanotube adsorption of VOCs and can make up for the lack of experimental data.
Support vector regression （SVR） combined with particle swarm optimization for its parameter optimization is employed to establish a model for predicting the Henry constants of multi-walled carbon nanotubes （MWNTs） for adsorption of volatile organic compounds （VOCs）. The prediction performance of SVR is compared with those of the model of theoretical linear salvation energy relationship （TLSER）. By using leave-one-out cross validation of SVR test Henry constants for adsorption of 35 VOCs on MWNTs, the root mean square error is 0.080, the mean absolute percentage error is only 1.19~, and the correlation coefficient （R2） is as high as 0.997. Compared with the results of the TLSER model, it is shown that the estimated errors by SVR are ali smaller than those achieved by TLSER. It reveals that the generalization ability of SVR is superior to that of the TLSER model Meanwhile, multifactor analysis is adopted for investigation of the influences of each molecular structure descriptor on the Henry constants. According to the TLSER model, the adsorption mechanism of adsorption of carbon nanotubes of VOCs is mainly a result of van der Waals and interactions of hydrogen bonds. These can provide the theoretical support for the application of carbon nanotube adsorption of VOCs and can make up for the lack of experimental data.
基金
Supported by the Innovative Talent Funds for Project 985 under Grant No WLYJSBJRCTD201102
the Fundamental Research Funds for the Central Universities under Grant No CQDXWL-2013-014
the Natural Science Foundation of Chongqing under Grant No CSTC2006BB5240
the Program for New Century Excellent Talents in Universities of China under Grant No NCET-07-0903
