The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigate...The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigated.Calculated results indicate that both Fe and Mn impurities narrow the band gap of sphalerite surface and lead to the Fermi level shifting to conduction band.Impurity levels composed of Fe 3d and Mn 3d orbital appearing in band gap are beneficial to electrons transfer from the valence band to the conduction band and promote the surface conductivity and the electrochemical activity.The results show that Fe and Mn impurities cannot be replaced by Cu atom,which reduces the exchange sites(Zn)for Cu atom,hence Fe-and Mn-bearing sphalerites are hard to be activated by copper.Cd impurity has little effect on electronic structure of sphalerite surface;however,Cd atom is easily replaced by Cu atom,and this is the reason why the Cd-bearing sphalerite can be easily floated.展开更多
The influence of impurity content on the microstructure and mechanical properties of ZK60 magnesium alloys was investigated by optical microscopy,scanning electron microscopy and tensile test.ZK60 alloys were prepared...The influence of impurity content on the microstructure and mechanical properties of ZK60 magnesium alloys was investigated by optical microscopy,scanning electron microscopy and tensile test.ZK60 alloys were prepared by changing holding time of alloy melt during semi-continuous casting in order to control the content of impurity elements.The alloy with lower purity content is found to have less second precipitates and larger grain size in the as-cast state.However,in the as-extruded state,reducing impurities brings about a decrease in grain size and an increase in yield strength from 244 MPa to 268 MPa,while the elongations in the as-extruded alloys with different contents of impurities are almost the same.After T5 treatment,impurity content is found to have more obvious effect on the yield strength of ZK60 alloy.The yield strength of ZK60-45 alloys with low impurity content is increased up to 295 MPa after T5 treatment.展开更多
To prevent expanded polystyrene (EPS) beads from rising up to the surface in the molding process of EPS lightweight concrete, vibration with pressure was applied and the polyvinyl acetate (PVA) emulsion was adopte...To prevent expanded polystyrene (EPS) beads from rising up to the surface in the molding process of EPS lightweight concrete, vibration with pressure was applied and the polyvinyl acetate (PVA) emulsion was adopted to improve its mechanical properties. The mechanical properties, thermal properties and durability of EPS lightweight concrete were tested. The microstruetures of EPS lightweight concrete were observed by scanning electron microscope (SEM). Vibration with pressure reduces the number of small cracks. The 180 d compressive strength and flexural strength increase obviously as a large amount of PVA was added. The mixed amount of PVA has no obvious influence on the thermal performance when it is not more than 10% of the cement. Vibration with pressure and surface modification of EPS beads by PVA improve the combination of EPS beads with cement stone and the mechanical properties of EPS lightweight concrete.展开更多
To understand how the stabilities of key nuclei fragments affect protein folding dynamics, we simulate by molecular dynamics (MD) simulation in aqueous solution four fragments cut out of a protein G, including one a...To understand how the stabilities of key nuclei fragments affect protein folding dynamics, we simulate by molecular dynamics (MD) simulation in aqueous solution four fragments cut out of a protein G, including one a-helix (seqB: KVFKQYAN), two -turns (seqA: LNGKTLKG and seqC: YDDATKTF), and one -strand (seqD: DGEWTYDD). The Markov State Model clustering method combined with the coarse-grained conformation letters method are employed to analyze the data sampled from 2-#s equilibrium MD simulation trajectories. We find that seqA and seqB have more stable structures than their native structures which become metastable when cut out of the protein structure. As expected, seqD alone is flexible and does not have a stable structure. Throughout our simulations, the native structure of seqC is stable but cannot be reached if starting from a structure other than the native one, implying a funnel-shape free energy landscape of seqC in aqueous solution. All the above results suggest that different nuclei have different formation dynamics during protein folding, which may have a major contribution to the hierarchy of protein folding dynamics.展开更多
基金Project(50864001) supported by the National Natural Science Foundation of China
文摘The electronic properties of sphalerite(110)surface bearing Fe,Mn and Cd impurities were calculated using density-functional theory,and the effects of impurities on the copper activation of sphalerite were investigated.Calculated results indicate that both Fe and Mn impurities narrow the band gap of sphalerite surface and lead to the Fermi level shifting to conduction band.Impurity levels composed of Fe 3d and Mn 3d orbital appearing in band gap are beneficial to electrons transfer from the valence band to the conduction band and promote the surface conductivity and the electrochemical activity.The results show that Fe and Mn impurities cannot be replaced by Cu atom,which reduces the exchange sites(Zn)for Cu atom,hence Fe-and Mn-bearing sphalerites are hard to be activated by copper.Cd impurity has little effect on electronic structure of sphalerite surface;however,Cd atom is easily replaced by Cu atom,and this is the reason why the Cd-bearing sphalerite can be easily floated.
基金Project(50725413)supported by the National Natural Science Foundation of ChinaProject(2007CB613704)supported by the National Basic Research Program of ChinaProject(20090191120013)supported by the PhD Program Foundation of Ministry of Education of China
文摘The influence of impurity content on the microstructure and mechanical properties of ZK60 magnesium alloys was investigated by optical microscopy,scanning electron microscopy and tensile test.ZK60 alloys were prepared by changing holding time of alloy melt during semi-continuous casting in order to control the content of impurity elements.The alloy with lower purity content is found to have less second precipitates and larger grain size in the as-cast state.However,in the as-extruded state,reducing impurities brings about a decrease in grain size and an increase in yield strength from 244 MPa to 268 MPa,while the elongations in the as-extruded alloys with different contents of impurities are almost the same.After T5 treatment,impurity content is found to have more obvious effect on the yield strength of ZK60 alloy.The yield strength of ZK60-45 alloys with low impurity content is increased up to 295 MPa after T5 treatment.
基金Supported by Tianjin Natural Science Foundation (No.06YFJMJC05900)Science and Technology Key Project of Hebei Province (No.05213810)
文摘To prevent expanded polystyrene (EPS) beads from rising up to the surface in the molding process of EPS lightweight concrete, vibration with pressure was applied and the polyvinyl acetate (PVA) emulsion was adopted to improve its mechanical properties. The mechanical properties, thermal properties and durability of EPS lightweight concrete were tested. The microstruetures of EPS lightweight concrete were observed by scanning electron microscope (SEM). Vibration with pressure reduces the number of small cracks. The 180 d compressive strength and flexural strength increase obviously as a large amount of PVA was added. The mixed amount of PVA has no obvious influence on the thermal performance when it is not more than 10% of the cement. Vibration with pressure and surface modification of EPS beads by PVA improve the combination of EPS beads with cement stone and the mechanical properties of EPS lightweight concrete.
基金Supported by the National Basic Research Program of China under Grant No.2013CB932804the National Natural Science Foundation of China under Grant No.11421063the CAS Biophysics Interdisciplinary Innovation Team Project
文摘To understand how the stabilities of key nuclei fragments affect protein folding dynamics, we simulate by molecular dynamics (MD) simulation in aqueous solution four fragments cut out of a protein G, including one a-helix (seqB: KVFKQYAN), two -turns (seqA: LNGKTLKG and seqC: YDDATKTF), and one -strand (seqD: DGEWTYDD). The Markov State Model clustering method combined with the coarse-grained conformation letters method are employed to analyze the data sampled from 2-#s equilibrium MD simulation trajectories. We find that seqA and seqB have more stable structures than their native structures which become metastable when cut out of the protein structure. As expected, seqD alone is flexible and does not have a stable structure. Throughout our simulations, the native structure of seqC is stable but cannot be reached if starting from a structure other than the native one, implying a funnel-shape free energy landscape of seqC in aqueous solution. All the above results suggest that different nuclei have different formation dynamics during protein folding, which may have a major contribution to the hierarchy of protein folding dynamics.