The mechanical properties of secondary cells are crucial to the safety and reliability of battery packs,which can fail due to extrusion and vibration in a vehicle crash.To analyze the structural response of the second...The mechanical properties of secondary cells are crucial to the safety and reliability of battery packs,which can fail due to extrusion and vibration in a vehicle crash.To analyze the structural response of the secondary cell and its other dynamic behaviors,the experiment and some numerical simulations were carried out based on single reference impact testing.Then,an equivalent constitutive relationship of the secondary cell was proposed to reveal the dynamic properties and used to guide the safety estimation of the battery pack.As the input parameter to the finite element model,the equivalent constitutive relationship,including but not limited to the elastic modulus and stain-stress curve,determines the simulation precision of the battery packs.Compared to the experimental results of the natural frequency of the battery pack,the simulation error is below 2%when the elastic modulus of the secondary cell in the battery pack has been verified.展开更多
The thermal decomposition temperature is one of the most important parameters to evaluate fire hazard of organic peroxide. A quantitative structure-property relationship model was proposed for estimating the thermal d...The thermal decomposition temperature is one of the most important parameters to evaluate fire hazard of organic peroxide. A quantitative structure-property relationship model was proposed for estimating the thermal decomposition temperatures of organic peroxides. The entire set of 38 organic peroxides was at random divided into a training set for model development and a prediction set for external model validation. The novel local molecular descriptors of AT1, AT2, AT3, AT4, AT5, AT6 and global molecular descriptor of ATC have been proposed in order to character organic peroxides’ molecular structures. An accurate quantitative structure-property relationship （QSPR） equation is developed for the thermal decomposition temperatures of organic peroxides. The statistical results showed that the QSPR model was obtained using the multiple linear regression （MLR） method with correlation coefficient （R）, standard deviation （S）, leave-one-out validation correlation coefficient （RCV） values of 0.9795, 6.5676 ℃ and 0.9328, respectively. The average absolute relative deviation （AARD） is only 3.86% for the experimental values. Model test by internal leave-one-out cross validation and external validation and molecular descriptor interpretation were discussed. Comparison with literature results demonstrated that novel local and global descriptors were useful molecular descriptors for predicting the thermal decomposition temperatures of organic peroxides.展开更多
In order to predict and control the properties of Cu-Cr-Sn-Zn alloy,a model of aging processes via an artificial neural network(ANN) method to map the non-linear relationship between parameters of aging process and th...In order to predict and control the properties of Cu-Cr-Sn-Zn alloy,a model of aging processes via an artificial neural network(ANN) method to map the non-linear relationship between parameters of aging process and the hardness and electrical conductivity properties of the Cu-Cr-Sn-Zn alloy was set up.The results show that the ANN model is a very useful and accurate tool for the property analysis and prediction of aging Cu-Cr-Sn-Zn alloy.Aged at 470-510 ℃ for 4-1 h,the optimal combinations of hardness 110-117(HV) and electrical conductivity 40.6-37.7 S/m are available respectively.展开更多
A quantitative structure–activity relationship(QSAR) was performed to analyze antimalarial activities against the D10 strains of Plasmodium falciparum of triazole-linked chalcone and dienone hybrid derivatives using ...A quantitative structure–activity relationship(QSAR) was performed to analyze antimalarial activities against the D10 strains of Plasmodium falciparum of triazole-linked chalcone and dienone hybrid derivatives using partial least squares regression coupled with stepwise forward–backward variable selection method. QSAR analyses were performed on the available IC50 D10 strains of Plasmodium falciparum data based on theoretical molecular descriptors. The QSAR model developed gave good predictive correlation coefficient(r2) of 0.8994, significant cross validated correlation coefficient(q2) of 0.7689, r2 for external test set)(2predr of 0.8256, coefficient of correlation of predicted data set)(2sepred,r of 0.3276. The model shows that antimalarial activity is greatly affected by donor and electron-withdrawing substituents. The study implicates that chalcone and dienone rings should have strong donor and electron-withdrawing substituents as they increase the activity of chalcone. Results show that the predictive ability of the model is satisfactory, and it can be used for designing similar group of antimalarial compounds. The findings derived from this analysis along with other molecular modeling studies will be helpful in designing of the new potent antimalarial activity of clinical utility.展开更多
基金supported by the 2019 Postdoctoral Research Project funded by Hefei Municipal Bureau of Human Resources and Social Security and the National key R&D Program of China(2017YFB0102101).
文摘The mechanical properties of secondary cells are crucial to the safety and reliability of battery packs,which can fail due to extrusion and vibration in a vehicle crash.To analyze the structural response of the secondary cell and its other dynamic behaviors,the experiment and some numerical simulations were carried out based on single reference impact testing.Then,an equivalent constitutive relationship of the secondary cell was proposed to reveal the dynamic properties and used to guide the safety estimation of the battery pack.As the input parameter to the finite element model,the equivalent constitutive relationship,including but not limited to the elastic modulus and stain-stress curve,determines the simulation precision of the battery packs.Compared to the experimental results of the natural frequency of the battery pack,the simulation error is below 2%when the elastic modulus of the secondary cell in the battery pack has been verified.
基金Project(2015SK20823) supported by Science and Technology Project of Hunan Province,ChinaProject(15A001) supported by Scientific Research Fund of Hunan Provincial Education Department,China+2 种基金Project(2017CL06) supported by Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation,ChinaProject(k1403029-11) supported by Science and Technology Project of Changsha City,ChinaProject(CX2015B372) supported by the Hunan Provincial Innovation Foundation for Postgraduate,China
文摘The thermal decomposition temperature is one of the most important parameters to evaluate fire hazard of organic peroxide. A quantitative structure-property relationship model was proposed for estimating the thermal decomposition temperatures of organic peroxides. The entire set of 38 organic peroxides was at random divided into a training set for model development and a prediction set for external model validation. The novel local molecular descriptors of AT1, AT2, AT3, AT4, AT5, AT6 and global molecular descriptor of ATC have been proposed in order to character organic peroxides’ molecular structures. An accurate quantitative structure-property relationship （QSPR） equation is developed for the thermal decomposition temperatures of organic peroxides. The statistical results showed that the QSPR model was obtained using the multiple linear regression （MLR） method with correlation coefficient （R）, standard deviation （S）, leave-one-out validation correlation coefficient （RCV） values of 0.9795, 6.5676 ℃ and 0.9328, respectively. The average absolute relative deviation （AARD） is only 3.86% for the experimental values. Model test by internal leave-one-out cross validation and external validation and molecular descriptor interpretation were discussed. Comparison with literature results demonstrated that novel local and global descriptors were useful molecular descriptors for predicting the thermal decomposition temperatures of organic peroxides.
基金Project(2006AA03Z528) supported by the National High-Tech Research and Development Program of ChinaProject(102102210174) supported by the Science and Technology Research Project of Henan Province,ChinaProject(2008ZDYY005) supported by Special Fund for Important Forepart Research in Henan University of Science and Technology
文摘In order to predict and control the properties of Cu-Cr-Sn-Zn alloy,a model of aging processes via an artificial neural network(ANN) method to map the non-linear relationship between parameters of aging process and the hardness and electrical conductivity properties of the Cu-Cr-Sn-Zn alloy was set up.The results show that the ANN model is a very useful and accurate tool for the property analysis and prediction of aging Cu-Cr-Sn-Zn alloy.Aged at 470-510 ℃ for 4-1 h,the optimal combinations of hardness 110-117(HV) and electrical conductivity 40.6-37.7 S/m are available respectively.
文摘A quantitative structure–activity relationship(QSAR) was performed to analyze antimalarial activities against the D10 strains of Plasmodium falciparum of triazole-linked chalcone and dienone hybrid derivatives using partial least squares regression coupled with stepwise forward–backward variable selection method. QSAR analyses were performed on the available IC50 D10 strains of Plasmodium falciparum data based on theoretical molecular descriptors. The QSAR model developed gave good predictive correlation coefficient(r2) of 0.8994, significant cross validated correlation coefficient(q2) of 0.7689, r2 for external test set)(2predr of 0.8256, coefficient of correlation of predicted data set)(2sepred,r of 0.3276. The model shows that antimalarial activity is greatly affected by donor and electron-withdrawing substituents. The study implicates that chalcone and dienone rings should have strong donor and electron-withdrawing substituents as they increase the activity of chalcone. Results show that the predictive ability of the model is satisfactory, and it can be used for designing similar group of antimalarial compounds. The findings derived from this analysis along with other molecular modeling studies will be helpful in designing of the new potent antimalarial activity of clinical utility.
