The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo...The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.展开更多
Three-dimensional ordered macro/mesoporous carbon(3DOM/m-C)with high specific surface area was synthesized by colloid crystal template method with chemical activation by KOH and used as the adsorbent for removing mala...Three-dimensional ordered macro/mesoporous carbon(3DOM/m-C)with high specific surface area was synthesized by colloid crystal template method with chemical activation by KOH and used as the adsorbent for removing malachite green(MG)in aqueous solution.The microstructures of the adsorbents were characterized by FESEM,TEM and BET,and the effects of initial dye concentration,contact time,solution pH,and temperature on adsorption performance were investigated.The results show that the 3DOM/m-C exhibits extremely high adsorption capacity of 3541.1 mg/g within 2 h,which could be attributed to the novel ordered hierarchical structure with mesopores on three-dimensional ordered macroporous carbon walls.And the adsorption behavior conforms to the pseudo-second-order kinetic and Langmuir adsorption isotherm.3DOM/m-C can be recycled after being desorbed by absolute ethanol,and still maintains a high capacity of 2762.06 mg/g after 5 cycles.展开更多
Inner Mongolian serpentine ore was subjected to sulfuric acid leaching tests,and the effects of the leaching process parameters on the leaching efficiency of different metals were investigated.The leaching efficiency ...Inner Mongolian serpentine ore was subjected to sulfuric acid leaching tests,and the effects of the leaching process parameters on the leaching efficiency of different metals were investigated.The leaching efficiency of Mg,Fe,Al,Ni,and Co reaches 93.98%,60.09%,82.08%,90.58%,and 94.06%,respectively,under the leaching conditions of 5 mol/L H_(2)SO_(4),liquid/solid ratio of 4 mL/g,and leaching temperature 100℃.Hence,the valuable metals in serpentine were effectively recovered by sulfuric acid leaching.The leaching behaviors of Mg,Fe,and a small amount of Al were analyzed using X-ray diffraction.The results show that the unreacted Mg and Fe remained as MgFe_(2)O_(4),and Al formed Al_(2)Si_(2)O_(5)(OH)_(4) in the leaching residue.The kinetics of Mg and Ni in the leaching process was studied respectively.The leaching kinetics of Mg conformed to the shrinking core model with an activation energy of 16.95 kJ/mol,which was controlled by the combination of the diffusion and chemical reaction.The leaching kinetics of Ni accorded with the Avrami equation with an activation energy of 11.57 kJ/mol,which was controlled by diffusion.In the study,the valuable metal elements were extracted from serpentine minerals with high efficiency and low cost,which possessed important practical values.展开更多
The glass formation was intensively studied for Fe-based alloys. Parameters defining kinetics and thermodynamic behavior of crystallization were calculated using calorimetric measurements and physical properties of co...The glass formation was intensively studied for Fe-based alloys. Parameters defining kinetics and thermodynamic behavior of crystallization were calculated using calorimetric measurements and physical properties of constituent elements. It is found that the critical cooling rate Rc estimated by combining kinetic and thermodynamic parameters highly correlates with measured Rc found in literatures with correlation coefficient R2=0.944, and alloy compositions with high melting enthalpy AHm can easily form glass even without high undercooling and high value of the ,β-parameter of Tumbull＇s theory, revealing that the glass formation in this group of alloys is mostly controlled by growth limitation. This combination of kinetic and thermodynamic parameters can be used to determine alloy composition with good glass forming ability in Fe-based alloys just using physical properties of alloying elements and calorimetric measurements.展开更多
Single cell temperature difference of lithium-ion battery(LIB) module will significantly affect the safety and cycle life of the battery. The reciprocating air-flow module created by a periodic reversal of the air flo...Single cell temperature difference of lithium-ion battery(LIB) module will significantly affect the safety and cycle life of the battery. The reciprocating air-flow module created by a periodic reversal of the air flow was investigated in an effort to mitigate the inherent temperature gradient problem of the conventional battery system with a unidirectional coolant flow with computational fluid dynamics(CFD). Orthogonal experiment and optimization design method based on computational fluid dynamics virtual experiments were developed. A set of optimized design factors for the cooling of reciprocating air flow of LIB thermal management was determined. The simulation experiments show that the reciprocating flow can achieve good heat dissipation, reduce the temperature difference, improve the temperature homogeneity and effectively lower the maximal temperature of the modular battery. The reciprocating flow improves the safety, long-term performance and life span of LIB.展开更多
The commercial ZK 60 magnesium alloy with extruded state experienced aging heat treatment(T 6)was dynamically loaded at strain rate of 3000 s−1 by means of the split Hopkinson pressure bar(SHPB)in this paper.Transmiss...The commercial ZK 60 magnesium alloy with extruded state experienced aging heat treatment(T 6)was dynamically loaded at strain rate of 3000 s−1 by means of the split Hopkinson pressure bar(SHPB)in this paper.Transmission electron microscopy(TEM)observations showed that the precipitatedβ′_(1) phases partially dissolved(spheroidized)with blurred interfaces within 160μs at 3000 s^(−1).The average length and diameter of the rod-shapedβ′_(1) phase particles were 48.5 and 9.8 nm after the T 6 heat treatment;while the average diameter of the sphericalβ′_(1) phases changed to 8.8 nm after loading.The deformedβ′_(1) phase generated larger lattice distortion energy than Mg matrix under high strain rate loading.Therefore,the difference of free energy(the driving force of dissolution)between theβ′_(1) phase and the matrix increased,making the instantaneous dissolution of theβ′_(1) phase thermodynamically feasible.The dissolution(spheroidization)of theβ′_(1) phase particles was kinetically promoted because the diffusion rate of the solute Zn atoms was accelerated by combined actions of adiabatic temperature rise,high density of dislocations(vacancies)and high deviatoric stresses during high strain rate loading.The increase in hardness of ZK 60-T 6 alloy could be attributed to solid solution strengthening,dislocation strengthening and second phase particle strengthening.展开更多
Wollastonite glass ceramics were prepared using the reactive crystallization sintering method by mixing waste glass powders with gehlenite.The crystallization property,thermodynamics,and kinetics of the prepared wolla...Wollastonite glass ceramics were prepared using the reactive crystallization sintering method by mixing waste glass powders with gehlenite.The crystallization property,thermodynamics,and kinetics of the prepared wollastonite glass ceramics were determined by X-ray diffraction analysis,scanning electron microscopy,energy-dispersive spectroscopy,high-resolution transmission electron microscopy,and differential thermal analysis.Results showed that crystals of wollastonite and alumina could be found in the gehlenite through its reaction with silicon dioxide.The wollastonite crystals showed a lath shape with a certain length-to-diameter ratio.The crystals exhibited excellent bridging and reinforcing effects.In the crystallization process,the aluminum ions in gehlenite diffused into the glass and the silicon ions in the glass diffused into gehlenite.Consequently,the three-dimensional frame structure of gehlenite was partially damaged to form a chain-like wollastonite.The results of crystallization thermodynamics and kinetics indicated that crystallization reaction could occur spontaneously under a low temperature(1173 K),with 20 wt%gehlenite added as the reactive crystallization promoter.The crystallization activation energy was evaluated as 261.99 kJ/mol by using the Kissinger method.The compression strength of the wollastonite glass ceramic samples(7.5 cm×7.5 cm)reached 251 MPa.展开更多
The feasibility study of the AlCl(g) generated by Al_2O-AlCl_2-C system under vacuum was carried out by thermodynamic analysis and CASTEP package of the Material Studio program which was based on density functional th...The feasibility study of the AlCl(g) generated by Al_2O-AlCl_2-C system under vacuum was carried out by thermodynamic analysis and CASTEP package of the Material Studio program which was based on density functional theory(DFT) formalism. Thermodynamic calculations indicate that Al Cl and CO molecules can be formed under conditions of temperature 1760 K and the pressure of 60 Pa. The interaction of Al_2O and AlCl_2 with C shows that the chemical adsorption of Al_2O and AlCl_2 does take place on C(001) crystal plane, and at the same time, new chemical bond is formed between Al atom in Al_2O and Cl atoms from one of the Al—Cl bonds in AlCl_2. The results, after 1.25 ps dynamics simulation, indicate that adsorbed Al Cl molecules are generated and CO molecule will be formed in this system, and they will escape from C(001) surface after a longer period of dynamic simulation time. It means that the reaction of Al_2O and AlCl_2 with C can be carried out under given constraint condition.展开更多
In this paper,the effect of sodium butyl xanthate(NaBX)adsorption on the surface of bornite at different pH on flotation was studied by adsorption kinetic and thermodynamic.The flotation results demonstrated that the ...In this paper,the effect of sodium butyl xanthate(NaBX)adsorption on the surface of bornite at different pH on flotation was studied by adsorption kinetic and thermodynamic.The flotation results demonstrated that the recovery was the highest when pH was 9 in NaBX solution(4×10^?5 mol/L).The adsorption kinetics showed the reaction of NaBX on the bornite conformed to the second order kinetic equation;it belonged to the multimolecular layer adsorption of Freundlich model;the maximum adsorption rate constant was 0.30 g/(10^?6 mol·min),and the equilibrium adsorption capacity was 2.70×10^?6 mol/g.Thermodynamic calculation results indicated that the adsorption process was spontaneous chemisorption,and the adsorption products of NaBX on bornite surface were cupric butyl xanthate,ferric butyl xanthate and dixanthogen,which were confirmed by infrared spectrum measurements.展开更多
The Microcystis aeruginosa(MA) was immobilized on sodium alginate and used as biosorbent for removal of Cd(Ⅱ) ions from aqueous solution.The biosorption process is pH dependent,and the optimum biosorption was observe...The Microcystis aeruginosa(MA) was immobilized on sodium alginate and used as biosorbent for removal of Cd(Ⅱ) ions from aqueous solution.The biosorption process is pH dependent,and the optimum biosorption was observed at pH 6.0 with the biosorption capacity of 98.38 mg/g.Among Langmuir,Freundlich and Temkin isotherm models,the Freundlich and the Temkin isotherm fit well with the experimental data.Cd(Ⅱ) ions biosorption follows the pseudo-second-order kinetic model.The rate controlling mechanism study reveals that film diffusion is the rate-limiting step and intraparticle diffusion is also involved in biosorption.Thermodynamic parameters,such as Gibbs free energy(ΔG°),the enthalpy(ΔH°) and entropy(ΔS°) were calculated,and revealed that the biosorption process is spontaneous,exothermic and random.Furthermore,the immobilized MA can be regenerated using 0.1 mol/L HCl solutions.展开更多
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
基金Projects(U1802254,51871201)supported by the National Natural Science Foundation of ChinaProject(LY18E040003)supported by the Zhejiang Provincial Natural Science Foundation,China
文摘Three-dimensional ordered macro/mesoporous carbon(3DOM/m-C)with high specific surface area was synthesized by colloid crystal template method with chemical activation by KOH and used as the adsorbent for removing malachite green(MG)in aqueous solution.The microstructures of the adsorbents were characterized by FESEM,TEM and BET,and the effects of initial dye concentration,contact time,solution pH,and temperature on adsorption performance were investigated.The results show that the 3DOM/m-C exhibits extremely high adsorption capacity of 3541.1 mg/g within 2 h,which could be attributed to the novel ordered hierarchical structure with mesopores on three-dimensional ordered macroporous carbon walls.And the adsorption behavior conforms to the pseudo-second-order kinetic and Langmuir adsorption isotherm.3DOM/m-C can be recycled after being desorbed by absolute ethanol,and still maintains a high capacity of 2762.06 mg/g after 5 cycles.
基金Project(51574286)supported by the National Natural Science Foundation of China。
文摘Inner Mongolian serpentine ore was subjected to sulfuric acid leaching tests,and the effects of the leaching process parameters on the leaching efficiency of different metals were investigated.The leaching efficiency of Mg,Fe,Al,Ni,and Co reaches 93.98%,60.09%,82.08%,90.58%,and 94.06%,respectively,under the leaching conditions of 5 mol/L H_(2)SO_(4),liquid/solid ratio of 4 mL/g,and leaching temperature 100℃.Hence,the valuable metals in serpentine were effectively recovered by sulfuric acid leaching.The leaching behaviors of Mg,Fe,and a small amount of Al were analyzed using X-ray diffraction.The results show that the unreacted Mg and Fe remained as MgFe_(2)O_(4),and Al formed Al_(2)Si_(2)O_(5)(OH)_(4) in the leaching residue.The kinetics of Mg and Ni in the leaching process was studied respectively.The leaching kinetics of Mg conformed to the shrinking core model with an activation energy of 16.95 kJ/mol,which was controlled by the combination of the diffusion and chemical reaction.The leaching kinetics of Ni accorded with the Avrami equation with an activation energy of 11.57 kJ/mol,which was controlled by diffusion.In the study,the valuable metal elements were extracted from serpentine minerals with high efficiency and low cost,which possessed important practical values.
基金Projects(51174094, 51101059) supported by the National Natural Science Foundation of China
文摘The glass formation was intensively studied for Fe-based alloys. Parameters defining kinetics and thermodynamic behavior of crystallization were calculated using calorimetric measurements and physical properties of constituent elements. It is found that the critical cooling rate Rc estimated by combining kinetic and thermodynamic parameters highly correlates with measured Rc found in literatures with correlation coefficient R2=0.944, and alloy compositions with high melting enthalpy AHm can easily form glass even without high undercooling and high value of the ,β-parameter of Tumbull＇s theory, revealing that the glass formation in this group of alloys is mostly controlled by growth limitation. This combination of kinetic and thermodynamic parameters can be used to determine alloy composition with good glass forming ability in Fe-based alloys just using physical properties of alloying elements and calorimetric measurements.
基金Project(50803008)supported by the National Natural Science Foundation of ChinaProjects(14JJ4035,2011RS4067)supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project(2013-sdllmd-08)supported by the State Key Laboratory of Luminescent Materials and Devices(South China University of Technology),ChinaProjects(20100480946,201104508)supported by the China Postdoctoral Science Foundation,China
文摘Single cell temperature difference of lithium-ion battery(LIB) module will significantly affect the safety and cycle life of the battery. The reciprocating air-flow module created by a periodic reversal of the air flow was investigated in an effort to mitigate the inherent temperature gradient problem of the conventional battery system with a unidirectional coolant flow with computational fluid dynamics(CFD). Orthogonal experiment and optimization design method based on computational fluid dynamics virtual experiments were developed. A set of optimized design factors for the cooling of reciprocating air flow of LIB thermal management was determined. The simulation experiments show that the reciprocating flow can achieve good heat dissipation, reduce the temperature difference, improve the temperature homogeneity and effectively lower the maximal temperature of the modular battery. The reciprocating flow improves the safety, long-term performance and life span of LIB.
基金Projects(51871243,51574290)supported by the National Natural Science Foundation of ChinaProject(ASSIKFJJ202304001)supported by the Open Fund of the National Key Laboratory of Strength and Structural Integrity,China+3 种基金Project(HT-CSNS-DG-CD-0092/2021)supported by the Guangdong-Hong Kong-Macao Joint Laboratory for Neutron Scattering Science and Technology,ChinaProject(2022KF-08)supported by the Hubei Longzhong Laboratory,ChinaProject(22kfgk06)supported by the Shock and Vibration of Engineering Materials and Structures Key Laboratory of Sichuan Province,ChinaProject(PBSKL2022C01)supported by the State Key Laboratory of Precision Blasting and Hubei Key Laboratory of Blasting Engineering,China。
文摘The commercial ZK 60 magnesium alloy with extruded state experienced aging heat treatment(T 6)was dynamically loaded at strain rate of 3000 s−1 by means of the split Hopkinson pressure bar(SHPB)in this paper.Transmission electron microscopy(TEM)observations showed that the precipitatedβ′_(1) phases partially dissolved(spheroidized)with blurred interfaces within 160μs at 3000 s^(−1).The average length and diameter of the rod-shapedβ′_(1) phase particles were 48.5 and 9.8 nm after the T 6 heat treatment;while the average diameter of the sphericalβ′_(1) phases changed to 8.8 nm after loading.The deformedβ′_(1) phase generated larger lattice distortion energy than Mg matrix under high strain rate loading.Therefore,the difference of free energy(the driving force of dissolution)between theβ′_(1) phase and the matrix increased,making the instantaneous dissolution of theβ′_(1) phase thermodynamically feasible.The dissolution(spheroidization)of theβ′_(1) phase particles was kinetically promoted because the diffusion rate of the solute Zn atoms was accelerated by combined actions of adiabatic temperature rise,high density of dislocations(vacancies)and high deviatoric stresses during high strain rate loading.The increase in hardness of ZK 60-T 6 alloy could be attributed to solid solution strengthening,dislocation strengthening and second phase particle strengthening.
基金Project(51308086)supported by the National Natural Science Foundation of ChinaProject(LJQ2015020)supported by the Program for Liaoning Excellent Talents in University,ChinaProject(2016RQ051)supported by the Program of Science-Technology Star for Young Scholars by the Dalian Municipality,China
文摘Wollastonite glass ceramics were prepared using the reactive crystallization sintering method by mixing waste glass powders with gehlenite.The crystallization property,thermodynamics,and kinetics of the prepared wollastonite glass ceramics were determined by X-ray diffraction analysis,scanning electron microscopy,energy-dispersive spectroscopy,high-resolution transmission electron microscopy,and differential thermal analysis.Results showed that crystals of wollastonite and alumina could be found in the gehlenite through its reaction with silicon dioxide.The wollastonite crystals showed a lath shape with a certain length-to-diameter ratio.The crystals exhibited excellent bridging and reinforcing effects.In the crystallization process,the aluminum ions in gehlenite diffused into the glass and the silicon ions in the glass diffused into gehlenite.Consequently,the three-dimensional frame structure of gehlenite was partially damaged to form a chain-like wollastonite.The results of crystallization thermodynamics and kinetics indicated that crystallization reaction could occur spontaneously under a low temperature(1173 K),with 20 wt%gehlenite added as the reactive crystallization promoter.The crystallization activation energy was evaluated as 261.99 kJ/mol by using the Kissinger method.The compression strength of the wollastonite glass ceramic samples(7.5 cm×7.5 cm)reached 251 MPa.
基金Projects(51104078,51264023)supported by the National Natural Science Foundation of ChinaProject(2010CD022)supported by Yunnan Province Applied Basic Research Fund,China+2 种基金Project(IRT1250)supported by the Program for Innovative Research Team in University of Ministry of Education of ChinaProject(U1202271)supported by the National Natural Science Foundation of China-Yunnan United FundProject(KKZ3201252020)supported by Kunming University of Science and Technology for Talent Training,China
文摘The feasibility study of the AlCl(g) generated by Al_2O-AlCl_2-C system under vacuum was carried out by thermodynamic analysis and CASTEP package of the Material Studio program which was based on density functional theory(DFT) formalism. Thermodynamic calculations indicate that Al Cl and CO molecules can be formed under conditions of temperature 1760 K and the pressure of 60 Pa. The interaction of Al_2O and AlCl_2 with C shows that the chemical adsorption of Al_2O and AlCl_2 does take place on C(001) crystal plane, and at the same time, new chemical bond is formed between Al atom in Al_2O and Cl atoms from one of the Al—Cl bonds in AlCl_2. The results, after 1.25 ps dynamics simulation, indicate that adsorbed Al Cl molecules are generated and CO molecule will be formed in this system, and they will escape from C(001) surface after a longer period of dynamic simulation time. It means that the reaction of Al_2O and AlCl_2 with C can be carried out under given constraint condition.
基金Projects(51504053,51374079)supported by the National Natural Science Foundation of ChinaProject(2015M571324)supported by the Postdoctoral Science Foundation of China
文摘In this paper,the effect of sodium butyl xanthate(NaBX)adsorption on the surface of bornite at different pH on flotation was studied by adsorption kinetic and thermodynamic.The flotation results demonstrated that the recovery was the highest when pH was 9 in NaBX solution(4×10^?5 mol/L).The adsorption kinetics showed the reaction of NaBX on the bornite conformed to the second order kinetic equation;it belonged to the multimolecular layer adsorption of Freundlich model;the maximum adsorption rate constant was 0.30 g/(10^?6 mol·min),and the equilibrium adsorption capacity was 2.70×10^?6 mol/g.Thermodynamic calculation results indicated that the adsorption process was spontaneous chemisorption,and the adsorption products of NaBX on bornite surface were cupric butyl xanthate,ferric butyl xanthate and dixanthogen,which were confirmed by infrared spectrum measurements.
基金Project(41271332) supported by the National Natural Science Foundation of ChinaProject(11JJ2031) supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project(2012SK2021) supported by the Science and Technology Planning Program of Hunan Province,ChinaProject(CX2012B138) supported by the Hunan Provincial Innovation Foundation for Postgraduate,China
文摘The Microcystis aeruginosa(MA) was immobilized on sodium alginate and used as biosorbent for removal of Cd(Ⅱ) ions from aqueous solution.The biosorption process is pH dependent,and the optimum biosorption was observed at pH 6.0 with the biosorption capacity of 98.38 mg/g.Among Langmuir,Freundlich and Temkin isotherm models,the Freundlich and the Temkin isotherm fit well with the experimental data.Cd(Ⅱ) ions biosorption follows the pseudo-second-order kinetic model.The rate controlling mechanism study reveals that film diffusion is the rate-limiting step and intraparticle diffusion is also involved in biosorption.Thermodynamic parameters,such as Gibbs free energy(ΔG°),the enthalpy(ΔH°) and entropy(ΔS°) were calculated,and revealed that the biosorption process is spontaneous,exothermic and random.Furthermore,the immobilized MA can be regenerated using 0.1 mol/L HCl solutions.
