A novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. Th...A novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. The data set contained non-polar and polar liquids, and saturated and unsaturated compounds. The regression analysis shows that excellent result is obtained with multiple linear regression. The predictive power of the proposed model was discussed using the leave-one-out （LOO） cross-validated （CV） method. The correlation coefficient （R） and the leave-one-out cross-validation correlation coefficient （Rcv） of multiple linear regression model are 0.991 4 and 0.991 3, respectively. The new model gives the average absolute relative deviation of 1.81% for 92 substances. The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.展开更多
Bioventing is conducted on one-dimensional soil columns. A numerical model is developed for simulating the mass exchange, advective and dispersive transport and biodegradation of toluene. The model parameters are esti...Bioventing is conducted on one-dimensional soil columns. A numerical model is developed for simulating the mass exchange, advective and dispersive transport and biodegradation of toluene. The model parameters are estimated independently through laboratory batch experiments, or from literature. Simulations are found to provide reasonable agreement with experimental data. Experimental results show that toluene removal due to biodegradation is more important at the later stage. The total cleanup time when NAPL (non-aqueous phase liquid) phase exists was twice more than that without NAPL. Sensitivity analysis of parameters suggests that model predictions are mainly dependent on mass transfer coefficient and microbial parameters, such as the half-saturation coefficient and maximum specific substrate utilization rate.展开更多
基金Projects(20775010,21075011) supported by the National Natural Science Foundation of ChinaProject(2008AA05Z405) supported by the National High Technology Research and Development Program of China+2 种基金Project(09JJ3016) supported by Hunan Provincial Natural Science Foundation,ChinaProject(09C066) supported by 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 novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. The data set contained non-polar and polar liquids, and saturated and unsaturated compounds. The regression analysis shows that excellent result is obtained with multiple linear regression. The predictive power of the proposed model was discussed using the leave-one-out （LOO） cross-validated （CV） method. The correlation coefficient （R） and the leave-one-out cross-validation correlation coefficient （Rcv） of multiple linear regression model are 0.991 4 and 0.991 3, respectively. The new model gives the average absolute relative deviation of 1.81% for 92 substances. The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.
基金the National Natural Science Foundation of China (No. 20276048).
文摘Bioventing is conducted on one-dimensional soil columns. A numerical model is developed for simulating the mass exchange, advective and dispersive transport and biodegradation of toluene. The model parameters are estimated independently through laboratory batch experiments, or from literature. Simulations are found to provide reasonable agreement with experimental data. Experimental results show that toluene removal due to biodegradation is more important at the later stage. The total cleanup time when NAPL (non-aqueous phase liquid) phase exists was twice more than that without NAPL. Sensitivity analysis of parameters suggests that model predictions are mainly dependent on mass transfer coefficient and microbial parameters, such as the half-saturation coefficient and maximum specific substrate utilization rate.
