The world is facing the third important global power shift.The United States,EU, Japan,Russia,China,and the newly emerging power group are becoming the six big forces in the international center stage,while the former...The world is facing the third important global power shift.The United States,EU, Japan,Russia,China,and the newly emerging power group are becoming the six big forces in the international center stage,while the former three forces and the latter three belong to two groups,waning and waxing respectively.The major shift in the global balance of power is bound to give rise to the transitional multi-polar configuration,which implies a shifting of leadership over the configuration,China and U.S.outweighing other forces,global issues looming large,homogeneity blending with heterogeneity,and a shifting center of world powers.The transitional multi-polar configuration is all about change,upon which China is one of the decisive forces.展开更多
LiFePO_(4)has normal olivine-structured(a-LFP)and high pressure(b-LFP)phases,with the former being one of the cathode materials for commercial Li-ion batteries.Despite extensive focus on the respective electrochemical...LiFePO_(4)has normal olivine-structured(a-LFP)and high pressure(b-LFP)phases,with the former being one of the cathode materials for commercial Li-ion batteries.Despite extensive focus on the respective electrochemical properties of the two phases,there is a lack of comparative studies on their electronic and magnetic properties,and the origin of the structural phase transition remains unclear.By combining first-principles calculations with molecular dynamics simulations,we find that the anisotropic compression of Li-O bonds drives the structural phase transition from a-LFP to b-LFP at a critical pressure of 20 GPa,while b-LFP undergoes a transition from semiconductor to metal due to Fe^(3+)generated during delithiation.Their antiferromagnetic(AFM)ground states are predicted to arise from the negative magnetic exchange interactions between nearest and next-nearest neighbor sites,with the corresponding N'eel temperature showing significant enhancement under pressure.Furthermore,compared with a-LFP,b-LFP shows increases in bulk,shear,and Young’s moduli of 8%,13%,and 12%,respectively.These findings enrich the physical property data of LiFePO_(4)phase compounds,providing knowledge for expanding the application scenarios of the a-LFP phase under special operating conditions such as high pressure.展开更多
The Al0.3CoCrFeNi high-entropy alloy(HEA)particles reinforced Cu matrix composites(CMCs)were fabricated by mechanical alloying and sintering.Transition layer structure was obtained by multi-step ball milling to invest...The Al0.3CoCrFeNi high-entropy alloy(HEA)particles reinforced Cu matrix composites(CMCs)were fabricated by mechanical alloying and sintering.Transition layer structure was obtained by multi-step ball milling to investigate the related influence on element diffusion behavior and wear properties of CMCs.The results indicate that a new Cu transition layer is generated,and the thickness is about 5μm.Cr element diffuses into the interface via the transition layer,which forms the complex oxide.Because of the structure of Cu transition layer,the diffusion rates of Ni,Co and Fe increase,especially the Ni element.The wear resistance of CMCs is improved by 30%,which is due to the improvement of interface bonding strength,compared with the CMCs without transition layer.This method is applicable to the development of advanced HEA reinforced metallic matrix composites.展开更多
The reconstructed structures of Cu（100） surface induced by O2 dissociative adsorption were investigated by low energy electron diffraction and scanning tunneling microscopy. At lower oxygen coverage, it was found th...The reconstructed structures of Cu（100） surface induced by O2 dissociative adsorption were investigated by low energy electron diffraction and scanning tunneling microscopy. At lower oxygen coverage, it was found that two reconstructed structures, i.e. c（2×2）-O and （√2×2√2）R45°-O are coexistent. The domain size of the c（2×2）-O structure decreased with the increasing of O2 exposure. The reconstructed structure at very small coverage was also investigated and a “zigzag” structure was observed at this stage. The “zigzag” structure was identified as boundaries of local c（2×2） domains. It was found that the strip region shows much stronger molecule-substrate interaction than that of oxygen covered regions, making it a proper template for patterned organic films. The sequence of the thermal stability was found as zigzag structure〉c（2×2）〉（√2×2√2）R45°-O.展开更多
Understanding the nature of liquid structures and properties has always been a hot field in condensed matter physics and metallic materials science.The liquid is not homogeneous and the local structures inside change ...Understanding the nature of liquid structures and properties has always been a hot field in condensed matter physics and metallic materials science.The liquid is not homogeneous and the local structures inside change discontinuously with temperature,pressure,etc.The liquid will experience liquid−liquid structure transition under a certain condition.Liquid−liquid structure transition widely exists in many metals and alloys and plays an important role in the final microstructure and the properties of the solid alloys.This work provides a comprehensive review on this unique structure transition in the metallic liquid together with the recent progress of its impact on the following microstructure and properties after solidification.These effects are discussed by integrating them into different experimental results and theoretical considerations.The application of liquid−liquid structure transition as a strategy to tailor the properties of metals and alloys is proven to be practical and efficient.展开更多
A better understanding of a recently raised argument on whether there occurs a structure change during yielding has been acquired by using molecular simulation. That is, when monitoring the displacements of all atoms ...A better understanding of a recently raised argument on whether there occurs a structure change during yielding has been acquired by using molecular simulation. That is, when monitoring the displacements of all atoms before and after the yield, a structure transition does occur, which is the 'atomic jump' that coordinates the amount of the atoms in the polymer and makes a large step beyond similar to0.05 nm for all those atoms. Results indicate that the complex of polymer chain packing induces the multiple atomic jumps around the yield point. This explains why polymers have a broader yielding peak.展开更多
Crystal structures and microstructural features, such as structural phase transitions, defect structures, and chemical and structural inhomogeneities, are known to have profound effects on the physical properties of s...Crystal structures and microstructural features, such as structural phase transitions, defect structures, and chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials. Recently, many studies on the structural properties of Fe-based high-Tc superconductors have been published. This review article will mainly focus on the typical microstructural features in samples that have been well characterized by physical measurements. （i） Certain common structural features are discussed, in particular, the crystal structural features for different superconducting families, the local structural distortions in the Fe2Pn2 （Pn = P, As, Sb） or FeeCh2 （Ch = S, Se, Te） blocks, and the structural transformations in the 122 system. （ii） In FeTe（Se） （11 family）, the superconductivity, chemical and structural inhomogeneities are investigated and discussed in correlation with superconductivity. （iii） In the Ko.sFe1.6＋xSe2 system, we focus on the typical compounds with emphasis on the Fe-vacancy order and phase separations. The microstructural features in other superconducting materials are also briefly discussed.展开更多
The structure transitions in cluster-cluster aggregation (CCA) and diffusion-limited aggregation (DLA) under external electric fields have been investigated by computer simulations. With the increase of external elect...The structure transitions in cluster-cluster aggregation (CCA) and diffusion-limited aggregation (DLA) under external electric fields have been investigated by computer simulations. With the increase of external electric field, there exists a structure transition from disorder to order, i. e., the aggregates change from fractals of diffusion-limited CCA and DLA to the electrorheological chains parallel to electric field. Pair distribution shows, the system changes from local order to long-range order gradually with the external field rising.展开更多
A new phase transition compound,2-methoxyanilinium perchlorate-18-crown-6（1） {（oCH3OC6H4NH3）＋（18-crown-6） ClO4 },has been synthesized and separated as crystals.Differential scanning calorimetry（DSC） measureme...A new phase transition compound,2-methoxyanilinium perchlorate-18-crown-6（1） {（oCH3OC6H4NH3）＋（18-crown-6） ClO4 },has been synthesized and separated as crystals.Differential scanning calorimetry（DSC） measurements show a pair of sharp peaks at 225 K（heating） and 210 K（cooling）,indicating the phase transition is first-order.Dielectric anomalies observed at 225 K（heating）and 210 K（cooling） further confirm the phase transition.The crystal structures determined at 298 K and123 K are both triclinic in P 1.The most distinct difference between room-temperature and lowtemperature structures is the order–disorder transition of the host 18-crown-6 molecule,which is the driving force of the phase transition.展开更多
In this paper,a two-layer hierarchical structure of optimization and control for polypropylene grade transition was raised to overcome process uncertain disturbances that led to the large deviation between the open-lo...In this paper,a two-layer hierarchical structure of optimization and control for polypropylene grade transition was raised to overcome process uncertain disturbances that led to the large deviation between the open-loop reference trajectory and the actual process.In the upper layer,the variant time scale based control vector parametric methods(VTS-CVP) was used for dynamic optimization of transition reference trajectory,while nonlinear model predictive controller(NMPC) based on closed-loop subspace and piece-wise linear(SSARX-PWL) model in the lower layer was tracking to the reference trajectory from the upper layer for overcoming high-frequency disturbances.Besides,mechanism about trajectory deviation detection and optimal trajectory updating online were introduced to ensure a smooth transition for the entire process.The proposed method was validated with the real data from an industrial double-loop propylene polymerization reaction process with developed dynamic mechanism mathematical model.展开更多
With transition metal complex, a discrete cuprous iodide compound, namely, [Ni（phen）3]2Cu6I10（1, phen = 1,10-phenanthroline） has been solvothermally synthesized and structurally characterized. Single-crystal X-ray...With transition metal complex, a discrete cuprous iodide compound, namely, [Ni（phen）3]2Cu6I10（1, phen = 1,10-phenanthroline） has been solvothermally synthesized and structurally characterized. Single-crystal X-ray diffraction studies revealed that compound 1 crystallizes in triclinic space group P1（No. 2） with a = 11.2694（2）, b = 12.3699（3）, c = 15.0387（3） ？, α = 102.840（2）, β = 105.215（2）, γ = 96.388（2）°, V = 1940.04（7） ^3, Z = 1, Dc = 2.438 g·cm^-3, F（000） = 1324, R = 0.0256 and w R = 0.0555（I 〉 2σ（I））. Compound 1 features a discrete anionic moiety of [Cu6I10]^4- charge-balanced by two metal complexes of [Ni（phen）3]2＋. The optical absorption edge of compound 1 was estimated to be 2.24 eV. Interestingly, nearly 95% of contaminant（crystal violet aqueous solution（CV）, 50 m L, 1.0 × 10^-5 M） could be decolorized after exposure to visible light within 30 min, illustrating an impressive photocatalytic activity of compound 1. The thermal stability of 1 has also been studied.展开更多
The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-...The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-VSe2 and 1T-VSe2, monolayer H-VSe2 and T-VSe2 are all demonstrated as thermodynamically stable by lattice dynamic calculations. More interestingly, the phase transition temperature is dramatically different due to the lattice size. Finally, owing to different crystal structures, H-VSe2 is semimetallic whereas T-VSe2 is totally metallic and also they have different magnetic moments. Our main argument is that being exfoliated from bulk to monolayer, 2H-VSe2 transforms to T-VSe2, accompanied by both semimetallic-metallic transition and dramatic magnetic moment variation. Our calculations provide a novel structure phase transition and an efficient way to modulate the electronic structure and magnetic moment of layered VSe2, which suggests potential applications as high-performance functional nanomaterial.展开更多
The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, a...The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, and the Davidson correction（q-Q） are also considered. The spectroscopic parameters of bound states are derived by the electronic structures of PF and PF＋, which are in good accordance with the measurements. The transition dipole moments of spin-allowed transitions are evaluated, and the radiative lifetimes of several A S states of PF and PF＋ are obtained.展开更多
Shape-induced phase transition of vortex domain structures （VDSs） in BaTiO3 （BT） nanodots under open circuit boundary condition have been investigated using an effective Hamiltonian method. Our calculation indicat...Shape-induced phase transition of vortex domain structures （VDSs） in BaTiO3 （BT） nanodots under open circuit boundary condition have been investigated using an effective Hamiltonian method. Our calculation indicates the tetragonal VDS missing in cubic BT nanodots can be induced by varying the shape of a nanodot from cube to platelet. Interestingly, a novel VDS is found in BT nanoplatelets in our simulations. Further investigation shows that it is a result of compromise between the ground state and the symmetry of the shape of the nanodot. Furthermore, based on the novel VDS, routes of controlling VDSs governed by homogeneous electric field and uniform stress are discussed. In particular, our results show the possibility of designing multi-states devices based on a single VDS. ~ 2017 The Authors. Published by Elsevier Ltd on behalf of The Chinese Society of Theoretical and Applied Mechanics.展开更多
A chiral low-molecular-weight gelator(LMWG) L-16Ala5PyPF6 was synthesized from L-alanine, which can cause physical gel in n-propanol, ethyl acetate, butylene oxide, water, benzene, 1,4-dioxane and chloroform. The sol-...A chiral low-molecular-weight gelator(LMWG) L-16Ala5PyPF6 was synthesized from L-alanine, which can cause physical gel in n-propanol, ethyl acetate, butylene oxide, water, benzene, 1,4-dioxane and chloroform. The sol-gel reactions were carried out in a mixture of stronger ammonia water and n-propanol at the volume ratio of 2:8. Single-handed twisted silica nanostructures with pore channels vertical to the wall surfaces were first prepared through a single-templating approach comparing with the reported double template method. The formation mechanism of radial pore structure was studied by transmission electron microscopy at different reaction time intervals, which indicated that the radial pore structure was formed via a structural transition in the sol-gel transcription process.展开更多
The ultrathinβ-Sn(001)films have attracted tremendous attention owing to its topological superconductivity(TSC),which hosts Majorana bound state(MBSs)for quantum computation.Recently,β-Sn(001)thin films have been su...The ultrathinβ-Sn(001)films have attracted tremendous attention owing to its topological superconductivity(TSC),which hosts Majorana bound state(MBSs)for quantum computation.Recently,β-Sn(001)thin films have been successfully fabricated via phase transition engineering.However,the understanding of structural phase transition ofβ-Sn(001)thin films is still elusive.Here,we report the direct growth of ultrathinβ-Sn(001)films epitaxially on the highly oriented pyrolytic graphite(HOPG)substrate and the characterization of intricate structural-transition-induced superstructures.The morphology was obtained by using atomic force microscopy(AFM)and low-temperature scanning tunneling microscopy(STM),indicating a structure-related bilayer-by-bilayer growth mode.The ultrathinβ-Sn film was made of multiple domains with various superstructures.Both high-symmetric and distorted superstructures were observed in the atomic-resolution STM images of these domains.The formation mechanism of these superstructures was further discussed based on the structural phase transition ofβtoα-Sn at the atomic-scale thickness.Our work not only brings a deep understanding of the structural phase transition of Sn film at the two-dimensional limit,but also paves a way to investigate their structure-sensitive topological properties.展开更多
The positron lifetime spectra and ionic conductivity have been measured for polymeric electrolyte PEU LiClO_(4)as a function of temperature in the range of 120￣360 K and as a function of Li salt concentration at room...The positron lifetime spectra and ionic conductivity have been measured for polymeric electrolyte PEU LiClO_(4)as a function of temperature in the range of 120￣360 K and as a function of Li salt concentration at room temperature.From the temperature dependence of positron annihilation parameters,the glass transition and subtransition are observed,and the glass transition temperature T_(g)of pure PEU is determined to be 240 K.Above T_(g),the free volume hole size dramatically increases with temperature.The variations of positron annihilation parameters and ionic conductivities with respect to Li salt concentration at room temperature indicate that the Li salt mainly diffuses into the amorphous region in PEU LiClO_(4).The increase of Li salt concentration brings about an increase in the number of carried ions,and a reduction of the fractional free volume.展开更多
As it is known, the closed inexact exterior form and associated closed dual form make up a differential-geometrical structure. Such a differential-geometrical structure describes a physical structure, namely, a pseudo...As it is known, the closed inexact exterior form and associated closed dual form make up a differential-geometrical structure. Such a differential-geometrical structure describes a physical structure, namely, a pseudostructure on which conservation laws are fulfilled (A closed dual form describes a pseudostructure. And a closed exterior form, as it is known, describes a conservative quantity, since the differential of closed form is equal to zero). It has been shown that closed inexact exterior forms, which describe physical structures, are obtained from the equations of mathematical physics. This process proceeds spontaneously under realization of any degrees of freedom of the material medium described. Such a process describes an emergence of physical structures and this is accompanied by an appearance of observed formations such as fluctuations, waves, turbulent pulsations and so on.展开更多
Infrared spectra of (n-C_9H_(19)NH_3)_2CuCl_4 in three solid phases were investigated. It was found that the phase transition at T_(cl)(25℃) arises from the change of the interaction and packing structure of the chai...Infrared spectra of (n-C_9H_(19)NH_3)_2CuCl_4 in three solid phases were investigated. It was found that the phase transition at T_(cl)(25℃) arises from the change of the interaction and packing structure of the chain. The phase transition at T_(c2)(34℃)is related to the change of a partial conformational order-disorder. The GTC or GTG' and small concentration of TG structure near CH_3 group exist in phase Ⅲ (above 38℃).展开更多
A structure transition of Fe2O3 nanocrystal was studied by using DTA and TG thermal analysis and X-ray diffraction method. We found that size increase of the nanocrystals is larger after the structure transition than ...A structure transition of Fe2O3 nanocrystal was studied by using DTA and TG thermal analysis and X-ray diffraction method. We found that size increase of the nanocrystals is larger after the structure transition than that before the transition. It means that the structure transition is beneficial on growth of nanocrystals展开更多
文摘The world is facing the third important global power shift.The United States,EU, Japan,Russia,China,and the newly emerging power group are becoming the six big forces in the international center stage,while the former three forces and the latter three belong to two groups,waning and waxing respectively.The major shift in the global balance of power is bound to give rise to the transitional multi-polar configuration,which implies a shifting of leadership over the configuration,China and U.S.outweighing other forces,global issues looming large,homogeneity blending with heterogeneity,and a shifting center of world powers.The transitional multi-polar configuration is all about change,upon which China is one of the decisive forces.
基金supported by the National Natural Science Foundation of China(Grant No.12304089)the start-up foundation from Shanghai University。
文摘LiFePO_(4)has normal olivine-structured(a-LFP)and high pressure(b-LFP)phases,with the former being one of the cathode materials for commercial Li-ion batteries.Despite extensive focus on the respective electrochemical properties of the two phases,there is a lack of comparative studies on their electronic and magnetic properties,and the origin of the structural phase transition remains unclear.By combining first-principles calculations with molecular dynamics simulations,we find that the anisotropic compression of Li-O bonds drives the structural phase transition from a-LFP to b-LFP at a critical pressure of 20 GPa,while b-LFP undergoes a transition from semiconductor to metal due to Fe^(3+)generated during delithiation.Their antiferromagnetic(AFM)ground states are predicted to arise from the negative magnetic exchange interactions between nearest and next-nearest neighbor sites,with the corresponding N'eel temperature showing significant enhancement under pressure.Furthermore,compared with a-LFP,b-LFP shows increases in bulk,shear,and Young’s moduli of 8%,13%,and 12%,respectively.These findings enrich the physical property data of LiFePO_(4)phase compounds,providing knowledge for expanding the application scenarios of the a-LFP phase under special operating conditions such as high pressure.
基金Projects(51701061,51705129) supported by the National Natural Science Foundation of ChinaProject(17391001D) supported by the Department of Science and Technology of Hebei Province,ChinaProject(2017-Z02) supported by the State Key Lab of Advanced Metals and Materials,China
文摘The Al0.3CoCrFeNi high-entropy alloy(HEA)particles reinforced Cu matrix composites(CMCs)were fabricated by mechanical alloying and sintering.Transition layer structure was obtained by multi-step ball milling to investigate the related influence on element diffusion behavior and wear properties of CMCs.The results indicate that a new Cu transition layer is generated,and the thickness is about 5μm.Cr element diffuses into the interface via the transition layer,which forms the complex oxide.Because of the structure of Cu transition layer,the diffusion rates of Ni,Co and Fe increase,especially the Ni element.The wear resistance of CMCs is improved by 30%,which is due to the improvement of interface bonding strength,compared with the CMCs without transition layer.This method is applicable to the development of advanced HEA reinforced metallic matrix composites.
基金ACKNOWLEDGMENT This work was supported by the National Natural Science Foundation of China （No.60506019）.
文摘The reconstructed structures of Cu（100） surface induced by O2 dissociative adsorption were investigated by low energy electron diffraction and scanning tunneling microscopy. At lower oxygen coverage, it was found that two reconstructed structures, i.e. c（2×2）-O and （√2×2√2）R45°-O are coexistent. The domain size of the c（2×2）-O structure decreased with the increasing of O2 exposure. The reconstructed structure at very small coverage was also investigated and a “zigzag” structure was observed at this stage. The “zigzag” structure was identified as boundaries of local c（2×2） domains. It was found that the strip region shows much stronger molecule-substrate interaction than that of oxygen covered regions, making it a proper template for patterned organic films. The sequence of the thermal stability was found as zigzag structure〉c（2×2）〉（√2×2√2）R45°-O.
基金Project(51690164)supported by the National Natural Science Foundation of ChinaProject(2019-TS-04)supported by the State Key Laboratory of Solidification Processing,China。
文摘Understanding the nature of liquid structures and properties has always been a hot field in condensed matter physics and metallic materials science.The liquid is not homogeneous and the local structures inside change discontinuously with temperature,pressure,etc.The liquid will experience liquid−liquid structure transition under a certain condition.Liquid−liquid structure transition widely exists in many metals and alloys and plays an important role in the final microstructure and the properties of the solid alloys.This work provides a comprehensive review on this unique structure transition in the metallic liquid together with the recent progress of its impact on the following microstructure and properties after solidification.These effects are discussed by integrating them into different experimental results and theoretical considerations.The application of liquid−liquid structure transition as a strategy to tailor the properties of metals and alloys is proven to be practical and efficient.
基金This project has been supported by the Natural Science Foundation of China, 863 High Technology Project and the Special Funds for Major State Basic Research Project (G1999064800).
文摘A better understanding of a recently raised argument on whether there occurs a structure change during yielding has been acquired by using molecular simulation. That is, when monitoring the displacements of all atoms before and after the yield, a structure transition does occur, which is the 'atomic jump' that coordinates the amount of the atoms in the polymer and makes a large step beyond similar to0.05 nm for all those atoms. Results indicate that the complex of polymer chain packing induces the multiple atomic jumps around the yield point. This explains why polymers have a broader yielding peak.
基金supported by the National Basic Research Program of China(Grant Nos.2011CBA00101,2010CB923002,2011CB921703,and2012CB821404)the National Natural Science Foundation of China(Grant Nos.11274368,51272277,11074292,11004229,and11190022)the Chinese Academy of Sciences
文摘Crystal structures and microstructural features, such as structural phase transitions, defect structures, and chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials. Recently, many studies on the structural properties of Fe-based high-Tc superconductors have been published. This review article will mainly focus on the typical microstructural features in samples that have been well characterized by physical measurements. （i） Certain common structural features are discussed, in particular, the crystal structural features for different superconducting families, the local structural distortions in the Fe2Pn2 （Pn = P, As, Sb） or FeeCh2 （Ch = S, Se, Te） blocks, and the structural transformations in the 122 system. （ii） In FeTe（Se） （11 family）, the superconductivity, chemical and structural inhomogeneities are investigated and discussed in correlation with superconductivity. （iii） In the Ko.sFe1.6＋xSe2 system, we focus on the typical compounds with emphasis on the Fe-vacancy order and phase separations. The microstructural features in other superconducting materials are also briefly discussed.
文摘The structure transitions in cluster-cluster aggregation (CCA) and diffusion-limited aggregation (DLA) under external electric fields have been investigated by computer simulations. With the increase of external electric field, there exists a structure transition from disorder to order, i. e., the aggregates change from fractals of diffusion-limited CCA and DLA to the electrorheological chains parallel to electric field. Pair distribution shows, the system changes from local order to long-range order gradually with the external field rising.
基金supported by the National Natural Science Foundation of China (No. 21101025)
文摘A new phase transition compound,2-methoxyanilinium perchlorate-18-crown-6（1） {（oCH3OC6H4NH3）＋（18-crown-6） ClO4 },has been synthesized and separated as crystals.Differential scanning calorimetry（DSC） measurements show a pair of sharp peaks at 225 K（heating） and 210 K（cooling）,indicating the phase transition is first-order.Dielectric anomalies observed at 225 K（heating）and 210 K（cooling） further confirm the phase transition.The crystal structures determined at 298 K and123 K are both triclinic in P 1.The most distinct difference between room-temperature and lowtemperature structures is the order–disorder transition of the host 18-crown-6 molecule,which is the driving force of the phase transition.
基金Supported by the Electronic Information Industry Development Foundation of China(20140806)the National Natural Science Foundation of China(61374121,61134007)
文摘In this paper,a two-layer hierarchical structure of optimization and control for polypropylene grade transition was raised to overcome process uncertain disturbances that led to the large deviation between the open-loop reference trajectory and the actual process.In the upper layer,the variant time scale based control vector parametric methods(VTS-CVP) was used for dynamic optimization of transition reference trajectory,while nonlinear model predictive controller(NMPC) based on closed-loop subspace and piece-wise linear(SSARX-PWL) model in the lower layer was tracking to the reference trajectory from the upper layer for overcoming high-frequency disturbances.Besides,mechanism about trajectory deviation detection and optimal trajectory updating online were introduced to ensure a smooth transition for the entire process.The proposed method was validated with the real data from an industrial double-loop propylene polymerization reaction process with developed dynamic mechanism mathematical model.
基金Supported by the NNSFC(No.21373223)Chunmiao project of Haixi Institute of Chinese Academy of Sciences(CMZX-2014-001)
文摘With transition metal complex, a discrete cuprous iodide compound, namely, [Ni（phen）3]2Cu6I10（1, phen = 1,10-phenanthroline） has been solvothermally synthesized and structurally characterized. Single-crystal X-ray diffraction studies revealed that compound 1 crystallizes in triclinic space group P1（No. 2） with a = 11.2694（2）, b = 12.3699（3）, c = 15.0387（3） ？, α = 102.840（2）, β = 105.215（2）, γ = 96.388（2）°, V = 1940.04（7） ^3, Z = 1, Dc = 2.438 g·cm^-3, F（000） = 1324, R = 0.0256 and w R = 0.0555（I 〉 2σ（I））. Compound 1 features a discrete anionic moiety of [Cu6I10]^4- charge-balanced by two metal complexes of [Ni（phen）3]2＋. The optical absorption edge of compound 1 was estimated to be 2.24 eV. Interestingly, nearly 95% of contaminant（crystal violet aqueous solution（CV）, 50 m L, 1.0 × 10^-5 M） could be decolorized after exposure to visible light within 30 min, illustrating an impressive photocatalytic activity of compound 1. The thermal stability of 1 has also been studied.
基金Funded by the National Natural Science Foundation of China(No.11547115)the Science Research Foundation for Ph D of Liaoning Province(No.201501091)
文摘The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-VSe2 and 1T-VSe2, monolayer H-VSe2 and T-VSe2 are all demonstrated as thermodynamically stable by lattice dynamic calculations. More interestingly, the phase transition temperature is dramatically different due to the lattice size. Finally, owing to different crystal structures, H-VSe2 is semimetallic whereas T-VSe2 is totally metallic and also they have different magnetic moments. Our main argument is that being exfoliated from bulk to monolayer, 2H-VSe2 transforms to T-VSe2, accompanied by both semimetallic-metallic transition and dramatic magnetic moment variation. Our calculations provide a novel structure phase transition and an efficient way to modulate the electronic structure and magnetic moment of layered VSe2, which suggests potential applications as high-performance functional nanomaterial.
基金Supported by the National Natural Science Foundation of China under Grant No 11404180the Natural Science Foundation of Heilongjiang Province under Grant Nos F201335,A2015010,and A2015011the Postdoctoral Scientific Research Developmental Fund of Heilongjiang Province under Grant No LBH-Q14159
文摘The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, and the Davidson correction（q-Q） are also considered. The spectroscopic parameters of bound states are derived by the electronic structures of PF and PF＋, which are in good accordance with the measurements. The transition dipole moments of spin-allowed transitions are evaluated, and the radiative lifetimes of several A S states of PF and PF＋ are obtained.
文摘Shape-induced phase transition of vortex domain structures （VDSs） in BaTiO3 （BT） nanodots under open circuit boundary condition have been investigated using an effective Hamiltonian method. Our calculation indicates the tetragonal VDS missing in cubic BT nanodots can be induced by varying the shape of a nanodot from cube to platelet. Interestingly, a novel VDS is found in BT nanoplatelets in our simulations. Further investigation shows that it is a result of compromise between the ground state and the symmetry of the shape of the nanodot. Furthermore, based on the novel VDS, routes of controlling VDSs governed by homogeneous electric field and uniform stress are discussed. In particular, our results show the possibility of designing multi-states devices based on a single VDS. ~ 2017 The Authors. Published by Elsevier Ltd on behalf of The Chinese Society of Theoretical and Applied Mechanics.
基金Funded by the Science and Technology Innovation Plan of Wuhan Textile Universitythe Open Project of the State Key Laboratory of New Textile Materials and Advanced Processing Technologies (No.FZ2020003)the National Natural Science Foundation of China (No.51603155)。
文摘A chiral low-molecular-weight gelator(LMWG) L-16Ala5PyPF6 was synthesized from L-alanine, which can cause physical gel in n-propanol, ethyl acetate, butylene oxide, water, benzene, 1,4-dioxane and chloroform. The sol-gel reactions were carried out in a mixture of stronger ammonia water and n-propanol at the volume ratio of 2:8. Single-handed twisted silica nanostructures with pore channels vertical to the wall surfaces were first prepared through a single-templating approach comparing with the reported double template method. The formation mechanism of radial pore structure was studied by transmission electron microscopy at different reaction time intervals, which indicated that the radial pore structure was formed via a structural transition in the sol-gel transcription process.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61674045,61911540074,and 21622304)the Fund from the Ministry of Science and Technology of China(Grant No.2016YFA0200700)+1 种基金the Strategic Priority Research Program and Key Research Program of Frontier Sciences(Chinese Academy of Sciences)(Grant Nos.XDB30000000 and QYZDB-SSW-SYS031)Zhihai Cheng was supported by the Fundamental Research Funds for the Central Universities and the Research Funds of Renmin University of China(Grant No.21XNLG27).
文摘The ultrathinβ-Sn(001)films have attracted tremendous attention owing to its topological superconductivity(TSC),which hosts Majorana bound state(MBSs)for quantum computation.Recently,β-Sn(001)thin films have been successfully fabricated via phase transition engineering.However,the understanding of structural phase transition ofβ-Sn(001)thin films is still elusive.Here,we report the direct growth of ultrathinβ-Sn(001)films epitaxially on the highly oriented pyrolytic graphite(HOPG)substrate and the characterization of intricate structural-transition-induced superstructures.The morphology was obtained by using atomic force microscopy(AFM)and low-temperature scanning tunneling microscopy(STM),indicating a structure-related bilayer-by-bilayer growth mode.The ultrathinβ-Sn film was made of multiple domains with various superstructures.Both high-symmetric and distorted superstructures were observed in the atomic-resolution STM images of these domains.The formation mechanism of these superstructures was further discussed based on the structural phase transition ofβtoα-Sn at the atomic-scale thickness.Our work not only brings a deep understanding of the structural phase transition of Sn film at the two-dimensional limit,but also paves a way to investigate their structure-sensitive topological properties.
文摘The positron lifetime spectra and ionic conductivity have been measured for polymeric electrolyte PEU LiClO_(4)as a function of temperature in the range of 120￣360 K and as a function of Li salt concentration at room temperature.From the temperature dependence of positron annihilation parameters,the glass transition and subtransition are observed,and the glass transition temperature T_(g)of pure PEU is determined to be 240 K.Above T_(g),the free volume hole size dramatically increases with temperature.The variations of positron annihilation parameters and ionic conductivities with respect to Li salt concentration at room temperature indicate that the Li salt mainly diffuses into the amorphous region in PEU LiClO_(4).The increase of Li salt concentration brings about an increase in the number of carried ions,and a reduction of the fractional free volume.
文摘As it is known, the closed inexact exterior form and associated closed dual form make up a differential-geometrical structure. Such a differential-geometrical structure describes a physical structure, namely, a pseudostructure on which conservation laws are fulfilled (A closed dual form describes a pseudostructure. And a closed exterior form, as it is known, describes a conservative quantity, since the differential of closed form is equal to zero). It has been shown that closed inexact exterior forms, which describe physical structures, are obtained from the equations of mathematical physics. This process proceeds spontaneously under realization of any degrees of freedom of the material medium described. Such a process describes an emergence of physical structures and this is accompanied by an appearance of observed formations such as fluctuations, waves, turbulent pulsations and so on.
文摘Infrared spectra of (n-C_9H_(19)NH_3)_2CuCl_4 in three solid phases were investigated. It was found that the phase transition at T_(cl)(25℃) arises from the change of the interaction and packing structure of the chain. The phase transition at T_(c2)(34℃)is related to the change of a partial conformational order-disorder. The GTC or GTG' and small concentration of TG structure near CH_3 group exist in phase Ⅲ (above 38℃).
文摘A structure transition of Fe2O3 nanocrystal was studied by using DTA and TG thermal analysis and X-ray diffraction method. We found that size increase of the nanocrystals is larger after the structure transition than that before the transition. It means that the structure transition is beneficial on growth of nanocrystals
