Chou model was used to investigate the dehydriding reaction kinetic mechanism of MgH_2-Nb_2O_5 hydrogen storage materials at 573 K.A new conception,'characteristic absorption/desorption time(t_c)'was introduce...Chou model was used to investigate the dehydriding reaction kinetic mechanism of MgH_2-Nb_2O_5 hydrogen storage materials at 573 K.A new conception,'characteristic absorption/desorption time(t_c)'was introduced to characterize the reaction rate The fitting results show that for the hydrogen desorbing mechanism,the surface penetration is the rate-controlling step.The mechanism remains the same even when the original panicle size of Nb_2O_5 is before ball milling(BM) or when the BM time changes And t_c indicates that the desorption rate of MgH_2-Nb_2O_5 will be faster than that of MgH_2-Nb_2O_5 by BM.The dehydriding reaction rate of MgH_2-Nb_2O_5(micro particle) BMed for 50 h is 4.76 times faster than that of the MgH_2-Nb_2O_5(micro panicle) BMed for 0.25 h,while the dehydriding reaction rate of MgH_2-Nb_2O_5(nano particle) BMed for 50 h is only 1.18 times as that of the MgH2-Nb_2O_5 (nano particle) BMed for 0.25 h.The dehydriding reaction rate of the BMed MgH_2-Nb_2O_5(nano particle) is 1-9 times faster than that of the BMed MgH_2-Nb_2O_5(micro particle).展开更多
Detecting remote homology proteins is a challenging problem for both basic research and drug development. Although there are a couple of methods to deal with this problem, the benchmark datasets based on which the exi...Detecting remote homology proteins is a challenging problem for both basic research and drug development. Although there are a couple of methods to deal with this problem, the benchmark datasets based on which the existing methods were trained and tested contain many high homologous samples as reflected by the fact that the cutoff threshold was set at 95%. In this study, we reconstructed the benchmark dataset by setting the threshold at 40%, meaning none of the proteins included in the benchmark dataset has more than 40% pairwise sequence identity with any other in the same subset. Using the new benchmark dataset, we proposed a new predictor called “dRHP-GreyFun” based on the grey modeling and functional domain approach. Rigorous cross-validations have indicated that the new predictor is superior to its counterparts in both enhancing success rates and reducing computational cost. The predictor can be downloaded from https://github.com/jcilwz/dRHP-GreyFun.展开更多
Based on the Miedema model and Chou model, the activities of different solute components in Mg-Al-Zn, Mg-Ca-Zn and Mg-Al-Ca ternary systems were calculated. The results show that the variety of zinc content has little...Based on the Miedema model and Chou model, the activities of different solute components in Mg-Al-Zn, Mg-Ca-Zn and Mg-Al-Ca ternary systems were calculated. The results show that the variety of zinc content has little influence on the activity of Al or Ca, and the interaction of Zn and Al or Ca can be neglected when the mass fraction of Zn is lower than 2% in the AZ91 alloy containing calcium (noted as Mg-Al-Zn-Ca system). Therefore, the possible intermetallic compounds in the Mg-Al-Zn-Ca system can be predicted by directly calculating the Gibbs free energies of the reactions in Mg-Al-Ca system. The calculated Gibbs free energies in the Mg-Al-Ca system indicate that Al2Ca phase can take priority of depositing, which agrees with the experimental results in references. The consistency of calculation and experiment proves that the intermetallic compounds in the Mg-Al-Zn-Ca system can be predicted by the Miedema model and Chou model.展开更多
基金Project(2006AZ001)supported by the Shanghai Municipal Education Commission,ChinaProject(06JC14031)supported by the Scienceand Technology Commission of Shanghai Municipality,China+2 种基金Project(06QA14021)supported by the Shanghai Rising-Star Program(Atype),ChinaProject(200746)supported by the Foundation for the Author of National Excellent Doctoral Dissertation of ChinaProjectsupported by the Innovation Fund for Graduate Student of Shanghai University,China
文摘Chou model was used to investigate the dehydriding reaction kinetic mechanism of MgH_2-Nb_2O_5 hydrogen storage materials at 573 K.A new conception,'characteristic absorption/desorption time(t_c)'was introduced to characterize the reaction rate The fitting results show that for the hydrogen desorbing mechanism,the surface penetration is the rate-controlling step.The mechanism remains the same even when the original panicle size of Nb_2O_5 is before ball milling(BM) or when the BM time changes And t_c indicates that the desorption rate of MgH_2-Nb_2O_5 will be faster than that of MgH_2-Nb_2O_5 by BM.The dehydriding reaction rate of MgH_2-Nb_2O_5(micro particle) BMed for 50 h is 4.76 times faster than that of the MgH_2-Nb_2O_5(micro panicle) BMed for 0.25 h,while the dehydriding reaction rate of MgH_2-Nb_2O_5(nano particle) BMed for 50 h is only 1.18 times as that of the MgH2-Nb_2O_5 (nano particle) BMed for 0.25 h.The dehydriding reaction rate of the BMed MgH_2-Nb_2O_5(nano particle) is 1-9 times faster than that of the BMed MgH_2-Nb_2O_5(micro particle).
文摘Detecting remote homology proteins is a challenging problem for both basic research and drug development. Although there are a couple of methods to deal with this problem, the benchmark datasets based on which the existing methods were trained and tested contain many high homologous samples as reflected by the fact that the cutoff threshold was set at 95%. In this study, we reconstructed the benchmark dataset by setting the threshold at 40%, meaning none of the proteins included in the benchmark dataset has more than 40% pairwise sequence identity with any other in the same subset. Using the new benchmark dataset, we proposed a new predictor called “dRHP-GreyFun” based on the grey modeling and functional domain approach. Rigorous cross-validations have indicated that the new predictor is superior to its counterparts in both enhancing success rates and reducing computational cost. The predictor can be downloaded from https://github.com/jcilwz/dRHP-GreyFun.
文摘Based on the Miedema model and Chou model, the activities of different solute components in Mg-Al-Zn, Mg-Ca-Zn and Mg-Al-Ca ternary systems were calculated. The results show that the variety of zinc content has little influence on the activity of Al or Ca, and the interaction of Zn and Al or Ca can be neglected when the mass fraction of Zn is lower than 2% in the AZ91 alloy containing calcium (noted as Mg-Al-Zn-Ca system). Therefore, the possible intermetallic compounds in the Mg-Al-Zn-Ca system can be predicted by directly calculating the Gibbs free energies of the reactions in Mg-Al-Ca system. The calculated Gibbs free energies in the Mg-Al-Ca system indicate that Al2Ca phase can take priority of depositing, which agrees with the experimental results in references. The consistency of calculation and experiment proves that the intermetallic compounds in the Mg-Al-Zn-Ca system can be predicted by the Miedema model and Chou model.
