Based on the quantum chemical descriptors,quantitative structure-property relationship（QSPR） models have been developed to estimate and predict the photodegradation rate constant（logK） of polycyclic aromatic hydro...Based on the quantum chemical descriptors,quantitative structure-property relationship（QSPR） models have been developed to estimate and predict the photodegradation rate constant（logK） of polycyclic aromatic hydrocarbons（PAHs） by use of linear method（multiple linear regression,MLR） and non-linear method（back propagation artificial neural network,BP-ANN）.A BP-ANN with 3-3-1 architecture was generated by using three quantum chemical descriptors appearing in the MLR model.The standard heat of formation（HOF）,the gap of frontier molecular orbital energies（ΔELH） and total energy（TE） were inputs and its output was logK.Leave-One-Out（LOO） Cross-Validated correlation coefficient（R^2CV） of the established MLR and BP-ANN models were 0.6383 and 0.7843,respectively.The nonlinear BP-ANN model has better predictive ability compared to the linear MLR model with the root mean square error（RMSE） for training and validation sets to be 0.1071,0.1514 and the squared correlation coefficient（R^2） of 0.9791,0.9897,respectively.In addition,some insights into the molecular structural features affecting the photodegradation of PAHs were also discussed.展开更多
Application of the linear regression between vehicle types/numbers and PAH contents (Particle + Vapor) within a radius of 60 and 300 miles can be employed to assess the impact of long range atmospheric transportation ...Application of the linear regression between vehicle types/numbers and PAH contents (Particle + Vapor) within a radius of 60 and 300 miles can be employed to assess the impact of long range atmospheric transportation (LRAT) to the level of PAHs in the rural atmosphere of Whitbourne,UK.In general,higher R-values coupled with lower P-values were found in those samples within a radius of 300 miles,whereas lower R-values were detected in those samples within a radius of 60 miles.R-values of PAH concentrations vs.all vehicle numbers within radius of 300 miles ranged from 0.51 to 0.92 with the arithmetic mean of 0.75 ± 0.12,whilst those R-values within a radius of 60 miles ranged from 0.05 to 0.61 with the arithmetic mean of 0.11 ± 0.28.This supports the hypothesis that PAHs in Whitbourne undergo LRAT.展开更多
基于含时密度泛函理论,研究线性稠环芳烃连接的石墨烯量子点的等离激元激发.在低能共振区,体系存在2种不同的激发模式.一种激发模式主要位于可见光及近红外光谱区,参与该激发模式的离域化π电子在整个体系中运动;随着线性稠环芳烃链长...基于含时密度泛函理论,研究线性稠环芳烃连接的石墨烯量子点的等离激元激发.在低能共振区,体系存在2种不同的激发模式.一种激发模式主要位于可见光及近红外光谱区,参与该激发模式的离域化π电子在整个体系中运动;随着线性稠环芳烃链长度的增加,该激发模式发生红移,并且激发强度增大.另一种激发模式主要位于5 e V附近,参与该激发模式的π电子在一个石墨烯量子点中运动,该激发模式基本上不受线性稠环芳烃链长度的影响.此外,线性稠环芳烃连接的石墨烯量子点在近红外光谱区的等离激元激发还依赖于石墨烯量子点的形状.展开更多
基金supported by the Natural Science Foundation of Fujian Province (D0710019)the Natural Science Foundation of Overseas Chinese Affairs Office of the State Council (06QZR09)
文摘Based on the quantum chemical descriptors,quantitative structure-property relationship（QSPR） models have been developed to estimate and predict the photodegradation rate constant（logK） of polycyclic aromatic hydrocarbons（PAHs） by use of linear method（multiple linear regression,MLR） and non-linear method（back propagation artificial neural network,BP-ANN）.A BP-ANN with 3-3-1 architecture was generated by using three quantum chemical descriptors appearing in the MLR model.The standard heat of formation（HOF）,the gap of frontier molecular orbital energies（ΔELH） and total energy（TE） were inputs and its output was logK.Leave-One-Out（LOO） Cross-Validated correlation coefficient（R^2CV） of the established MLR and BP-ANN models were 0.6383 and 0.7843,respectively.The nonlinear BP-ANN model has better predictive ability compared to the linear MLR model with the root mean square error（RMSE） for training and validation sets to be 0.1071,0.1514 and the squared correlation coefficient（R^2） of 0.9791,0.9897,respectively.In addition,some insights into the molecular structural features affecting the photodegradation of PAHs were also discussed.
文摘Application of the linear regression between vehicle types/numbers and PAH contents (Particle + Vapor) within a radius of 60 and 300 miles can be employed to assess the impact of long range atmospheric transportation (LRAT) to the level of PAHs in the rural atmosphere of Whitbourne,UK.In general,higher R-values coupled with lower P-values were found in those samples within a radius of 300 miles,whereas lower R-values were detected in those samples within a radius of 60 miles.R-values of PAH concentrations vs.all vehicle numbers within radius of 300 miles ranged from 0.51 to 0.92 with the arithmetic mean of 0.75 ± 0.12,whilst those R-values within a radius of 60 miles ranged from 0.05 to 0.61 with the arithmetic mean of 0.11 ± 0.28.This supports the hypothesis that PAHs in Whitbourne undergo LRAT.
文摘基于含时密度泛函理论,研究线性稠环芳烃连接的石墨烯量子点的等离激元激发.在低能共振区,体系存在2种不同的激发模式.一种激发模式主要位于可见光及近红外光谱区,参与该激发模式的离域化π电子在整个体系中运动;随着线性稠环芳烃链长度的增加,该激发模式发生红移,并且激发强度增大.另一种激发模式主要位于5 e V附近,参与该激发模式的π电子在一个石墨烯量子点中运动,该激发模式基本上不受线性稠环芳烃链长度的影响.此外,线性稠环芳烃连接的石墨烯量子点在近红外光谱区的等离激元激发还依赖于石墨烯量子点的形状.
