Jiaxing Wang,Ya Wang,Yang Huang,Willie J. G. M. Peijnenburg,Jingwen Chen,Xuehua Li
Antibacterial activities and cytotoxicity of metal oxide nanoparticles are determined by their special band structures, which also influence their potential ecological risks. Traditional experimental determination of the band gap is time-consuming, while the accuracy of theoretical computation depends on the selected algorithm, for which higher precision algorithms, being more expensive, can give a more accurate band gap. Therefore, in this study, a quantitative structure–property relationship (QSPR) model, highlighting the influence of crystalline type and material size, was developed to predict the band gap of metal oxide nanoparticles rapidly and accurately. The structural descriptors for metal oxide nanoparticles were generated via quantum chemistry computations, among which heat of formation and beta angle of the unit cell were the most important parameters influencing band gaps. The developed model shows great robustness and predictive ability (R2 = 0.848, RMSE = 0.378 eV, RMSECV = 0.478 eV, QEXT2 = 0.814, RMSEP = 0.408 eV). The current study can assist in screening the ecological risks of existing metal oxide nanoparticles and may act as a reference for newly designed materials.
The choice of thermodynamic analysis method will directly affect the accuracy of thermal hazard assessment. In this work, two advanced calorimetric experiments were used to obtain the pyrolysis parameters of 18 aromatic nitro compounds under dynamic and adiabatic conditions , aiming at the inherent thermal risk and explosion characteristics of aromatic nitro compounds in important chemical processes. The multiple linear regression (MLR) and artificial neural network (ANN) models corresponding to six typical thermodynamic analysis methods (FWO, Kissinger, Starink, Friedman, Townsend, and TMR ad ) were constructed by using the apparent activation energy (E a ) calculated by fitting as the basic sample data and combining with quantitative structure-property relationship (QSPR). Two kinds of parameters in internal and external validation were used as the main indexes to judge the accuracy and reliability of different kinetic analysis methods applied to aromatic nitro compounds. This study is expected to provide theoretical support and technical guidance for the chemical industry in the thermal hazard assessment process of nitro compounds.
危险品化学品经营许可证（带存储）