The Dynamical Density Functional Theory(DDFT)algorithm,derived by associating classical Density Functional Theory(DFT)with the fundamental Smoluchowski dynamical equation,describes the evolution of inhomo-geneous flui...The Dynamical Density Functional Theory(DDFT)algorithm,derived by associating classical Density Functional Theory(DFT)with the fundamental Smoluchowski dynamical equation,describes the evolution of inhomo-geneous fluid density distributions over time.It plays a significant role in studying the evolution of density distributions over time in inhomogeneous systems.The Sunway Bluelight II supercomputer,as a new generation of China’s developed supercomputer,possesses powerful computational capabilities.Porting and optimizing industrial software on this platform holds significant importance.For the optimization of the DDFT algorithm,based on the Sunway Bluelight II supercomputer and the unique hardware architecture of the SW39000 processor,this work proposes three acceleration strategies to enhance computational efficiency and performance,including direct parallel optimization,local-memory constrained optimization for CPEs,and multi-core groups collaboration and communication optimization.This method combines the characteristics of the program’s algorithm with the unique hardware architecture of the Sunway Bluelight II supercomputer,optimizing the storage and transmission structures to achieve a closer integration of software and hardware.For the first time,this paper presents Sunway-Dynamical Density Functional Theory(SW-DDFT).Experimental results show that SW-DDFT achieves a speedup of 6.67 times within a single-core group compared to the original DDFT implementation,with six core groups(a total of 384 CPEs),the maximum speedup can reach 28.64 times,and parallel efficiency can reach 71%,demonstrating excellent acceleration performance.展开更多
Molecular dynamics（MD） simulations using the polymer consistent force field（PCFF） were adopted to investigate the pressure and thickness dependent density of squalane film in a nanogap at 373 K, with three differe...Molecular dynamics（MD） simulations using the polymer consistent force field（PCFF） were adopted to investigate the pressure and thickness dependent density of squalane film in a nanogap at 373 K, with three different initial film thicknesses, and for a wide range of pressures. The equivalent densities predicted by MD simulations were compared with the empirical data. Results show that the squalane atoms tend to form layers parallel to the confining substrates but the orientations of squalane molecules are irregular throughout the film. In addition, distinct excluded volumes are not found at the interfaces of the film and substrates. Furthermore, with the same initial film thickness h_0, the film thickness h and compressibility decrease with increasing pressure, but the compressibility is similar for films with different initial film thicknesses. The equivalent densities predicted by MD simulations with the maximum initial film thickness（9.44 nm） are accurate to the values of Tait equation. The MD simulation with adequate initial film thickness can accurately and conveniently predict the bulk densities of lubricants.展开更多
It is understood that the forward-backward probability hypothesis density （PHD） smoothing algorithms proposed recently can significantly improve state estimation of targets. However, our analyses in this paper show ...It is understood that the forward-backward probability hypothesis density （PHD） smoothing algorithms proposed recently can significantly improve state estimation of targets. However, our analyses in this paper show that they cannot give a good cardinality （i.e., the number of targets） estimate. This is because backward smoothing ignores the effect of temporary track drop- ping caused by forward filtering and/or anomalous smoothing resulted from deaths of targets. To cope with such a problem, a novel PHD smoothing algorithm, called the variable-lag PHD smoother, in which a detection process used to identify whether the filtered cardinality varies within the smooth lag is added before backward smoothing, is developed here. The analytical results show that the proposed smoother can almost eliminate the influences of temporary track dropping and anomalous smoothing, while both the cardinality and the state estimations can significantly be improved. Simulation results on two multi-target tracking scenarios verify the effectiveness of the proposed smoother.展开更多
The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA-t-U scheme, respectively. Within the GGA4-U approach, the calculated intercalation voltage （ranges from 4,5 V to 4...The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA-t-U scheme, respectively. Within the GGA4-U approach, the calculated intercalation voltage （ranges from 4,5 V to 4.9 V） is found to be in good agreement with experiments. From the analysis of electronic structure, the pure phase Li2MnO3 is insulating, which is indicative of poor electronic-conduction properties. However, further studies of lithium ion diffusion in bulk Li2MnO3 show that unlike the two-dimensional diffusion pathways in rock salt structure layered cathode materials, lithium can diffuse in a three-dimensional pathway in Li2MnO3, with moderate lithium migration energy barrier ranges from 0.57 to 0.63 e V.展开更多
Based on the repeated gravity observation data from 1996 to 2007 from the Longmenshan gravity network, which has been dealt with by adjustment processing, the benchmark interference removal and impact of elevation cha...Based on the repeated gravity observation data from 1996 to 2007 from the Longmenshan gravity network, which has been dealt with by adjustment processing, the benchmark interference removal and impact of elevation changes removal, and by using the 3-D inversion method to reflect underground density, we analyze the characteristics of Longmenshan regional dynamic crustal density at depths of 25km, 20km and 15kin. The results show that in the Wenchuan earthquake preparation process, the regional density field showed marked characteristics both in time and space distribution. From the point of time process, the density change trend in the ten years before the earthquake presents a periodic change pattern： steady phase, dramatic stage, slow reducing phase and slow increase phase. The degree of density changes is from large to small, which means that earthquake gestation has reached the final stage. From the point of space distribution, density change distribution has a tendency of ＂dispersion--relative concentration＂, this shows that before the earthquake, the entropy of the underground density field was decreased. In addition, dramatic density changes often occur in the Longmenshan fault zone and western Sichuan plateau. Also, with the increase of depth, the trend of density change is more and more obvious. Through comparative analysis, the influence of density change on gravity is much bigger than that from height change.展开更多
Understanding the mechanisms and properties of various transport processes in the electrolyte,porous electrode,and at the interface between electrode and electrolyte plays a crucial role in guiding the improvement of ...Understanding the mechanisms and properties of various transport processes in the electrolyte,porous electrode,and at the interface between electrode and electrolyte plays a crucial role in guiding the improvement of electrolytes,materials and microstructures of electrode.Nanoscale equilibrium properties and nonequilibrium ion transport are substantially different to that in the bulk,which are difficult to observe from experiments directly.In this paper,we introduce equilibrium and no-equilibrium thermodynamics for electrolyte in porous electrodes or electrolyte-electrode interface.The equilibrium properties of electrical double layer(EDL)including the EDL structure and capacitance are discussed.In addition,classical non-equilibrium thermodynamic theory is introduced to help us understand the coupling effect of different transport processes.We also review the recent studies of nonequilibrium ion transport in porous electrode by molecular and continuum methods,among these methods,dynamic density functional theory(DDFT)shows tremendous potential as its high efficiency and high accuracy.Moreover,some opportunities for future development and application of the non-equilibrium thermodynamics in electrochemical system are prospected.展开更多
In dielectrics and semiconductors, a plasma model of the generation and slip of dislocations is considered, where under shock loads in a generalized space of rectangular pulses an alternating field forms a distributio...In dielectrics and semiconductors, a plasma model of the generation and slip of dislocations is considered, where under shock loads in a generalized space of rectangular pulses an alternating field forms a distribution of pairs of photoelectrons and cations;these electrons with velocities V<sub>e</sub> create δ-collisions with cold plasma from free electrons and holes with masses m<sub>e</sub> and m<sub>h</sub> (m<sub>h</sub> <span style="white-space:normal;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">≫ m<sub>e</sub>), they emit and absorb longitudinal electron plasma waves whose phase velocities w<sub>pw</sub> / k<sub>pw</sub> are close to or are equal to the velocities V<sub>e</sub>, while the frequencies w<sub>pw</sub> and wave numbers k<sub>pw</sub> of the wave packet of plasma waves are complex, the short-wave components <img src="Edit_3da65014-7fd8-4799-bcf1-02d90028f4e0.bmp" alt="" /> of this wave packet at k<sub>pw</sub> <span style="white-space:normal;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">⋅ a<sub>e </sub><span style="white-space:nowrap;">≫ 1 (a<sub>e</sub> -Debye screening radius) decay in the core linear defect, and its long-wavelength components <img src="Edit_4481889b-5097-4d26-9019-b0322f5ff8d0.bmp" alt="" /> propagate in the region of the medium surrounding the core of the defect at k<sub>pw</sub> <span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">⋅ a<sub>e</sub> <span style="white-space:nowrap;"><<span style="white-space:nowrap;"><span style="white-space:nowrap;">≅ 1. When a defect is generated, the distribution of cations under the influence of the internal Coulomb field shifts to the region of the first peak (protrusion) of the electron plasma wave, thereby forming a vacancy valley. When sliding under the influence of an external electric field, a cationic plasma wave consisting of a vacancy valley and two cationic protrusions moves against the background of an additional potential relief created by an electron plasma wave near the core of the defect. It has been shown that δ-collisions create flows of dynamic large-scale correlations of plasma fluctuations in the form of asymptotics of different-time correlators of density and potential fluctuations as t → +∞.展开更多
The effects of Cu on stacking fault energy,dislocation slip,mechanical twinning,and strain hardening in Fe–20Mn–1.3C twinning-induced plasticity（TWIP） steels were systematically investigated.The stacking fault ene...The effects of Cu on stacking fault energy,dislocation slip,mechanical twinning,and strain hardening in Fe–20Mn–1.3C twinning-induced plasticity（TWIP） steels were systematically investigated.The stacking fault energy was raised with an average slope of 2 mJ/m2 per 1 wt% Cu.The Fe–20Mn–1.3C–3Cu steel exhibited superior tensile properties,with the ultimate tensile strength reached at 2.27 GPa and elongation up to 96.9% owing to the high strain hardening that occurred.To examine the mechanism of this high strain hardening,dislocation density determination by XRD was calculated.The dislocation density increased with the increasing strain,and the addition of Cu resulted in a decrease in the dislocation density.A comparison of the strain-hardening behavior of Fe–20Mn–1.3C and Fe–20Mn–1.3C–3Cu TWIP steels was made in terms of modified Crussard–Jaoul（C–J） analysis and microstructural observations.Especially at low strains,the contributions of all the relevant deformation mechanisms—slip,twinning,and dynamic strain aging—were quantitatively evaluated.The analysis revealed that the dislocation storage was the leading factor to the increase of the strain hardening,while dynamic strain aging was a minor contributor to strain hardening.Twinning,which interacted with the matrix,acted as an effective barrier to dislocation motion.展开更多
Traditional computing method is inefficient for getting key dynamical parameters of complicated structure.Pseudo Excitation Method（PEM）is an effective method for calculation of random vibration.Due to complicated an...Traditional computing method is inefficient for getting key dynamical parameters of complicated structure.Pseudo Excitation Method（PEM）is an effective method for calculation of random vibration.Due to complicated and coupling random vibration in rocket or shuttle launching,the new staging white noise mathematical model is deduced according to the practical launch environment.This deduced model is applied for PEM to calculate the specific structure of Time of Flight Counter（ToFC）.The responses of power spectral density and the relevant dynamic characteristic parameters of ToFC are obtained in terms of the flight acceptance test level.Considering stiffness of fixture structure,the random vibration experiments are conducted in three directions to compare with the revised PEM.The experimental results show the structure can bear the random vibration caused by launch without any damage and key dynamical parameters of ToFC are obtained.The revised PEM is similar with random vibration experiment in dynamical parameters and responses are proved by comparative results.The maximum error is within 9%.The reasons of errors are analyzed to improve reliability of calculation.This research provides an effective method for solutions of computing dynamical characteristic parameters of complicated structure in the process of rocket or shuttle launching.展开更多
The physicochemical properties of surfaces have a great effect on the micro-morphologies of the crystal structures which are in contact with them.Understanding the interaction mechanism between the internal driving fo...The physicochemical properties of surfaces have a great effect on the micro-morphologies of the crystal structures which are in contact with them.Understanding the interaction mechanism between the internal driving forces of the crystal and external inducing forces of the surfaces is the prerequisite of controlling and obtaining the desirable morphologies.In this work,the dynamic density functional theory was applied to construct the free energy functional expression of polyethylene(PE)lattice,and the micro-dynamic evolution processes of PE lattice morphology near the surfaces with different properties were observed to reveal the interaction mechanism at atomic scale.The results showed that the physical and chemical properties of the external surfaces synergistically affect the morphologies in both the defect shapes and the distribution of the defect regions.In the absence of the contact surfaces,driven by the oriented interactions among different CH2 groups,PE lattices gradually grow and form a defect-free structure.Conversely,the presence of contact surfaces leads to lattice defects in the interfacial regions,and PE lattice shows different self-healing abilities around different surfaces.展开更多
In this paper, a deep learning-based method is proposed for crowdcountingproblems. Specifically, by utilizing the convolution kernel densitymap, the ground truth is generated dynamically to enhance the featureextracti...In this paper, a deep learning-based method is proposed for crowdcountingproblems. Specifically, by utilizing the convolution kernel densitymap, the ground truth is generated dynamically to enhance the featureextractingability of the generator model. Meanwhile, the “cross stage partial”module is integrated into congested scene recognition network (CSRNet) toobtain a lightweight network model. In addition, to compensate for the accuracydrop owing to the lightweight model, we take advantage of “structuredknowledge transfer” to train the model in an end-to-end manner. It aimsto accelerate the fitting speed and enhance the learning ability of the studentmodel. The crowd-counting system solution for edge computing is alsoproposed and implemented on an embedded device equipped with a neuralprocessing unit. Simulations demonstrate the performance improvement ofthe proposed solution in terms of model size, processing speed and accuracy.The performance on the Venice dataset shows that the mean absolute error(MAE) and the root mean squared error (RMSE) of our model drop by32.63% and 39.18% compared with CSRNet. Meanwhile, the performance onthe ShanghaiTech PartB dataset reveals that the MAE and the RMSE of ourmodel are close to those of CSRNet. Therefore, we provide a novel embeddedplatform system scheme for public safety pre-warning applications.展开更多
La Cantera Oriente is a shallow freshwater volcanic water body located at an altitude of 2 270 m above sea level in the Ecological Reserve of San Angel Pedregal of Mexico City （Mexico）. In order to ensure the conser...La Cantera Oriente is a shallow freshwater volcanic water body located at an altitude of 2 270 m above sea level in the Ecological Reserve of San Angel Pedregal of Mexico City （Mexico）. In order to ensure the conservation of its biological heritage including zooplankton, the present work was undertaken to quantify the seasonal changes in the diversity and density of rotifers and the selected physico- chemical variables during 2013-2014. Qualitative analysis of the zooplankton samples yielded 68 rotifer species which represented 24 genera in 15 families. Brachionus calyciflorus Pallas, 1766, B. quadridentatus Hermann, 1783, Polyarthra vulgaris Carlin, 1943, Lecane closterocerca （Schmarda, 1859） and Keratella cochlearis （Gosse, 1851） were the most common species. Preston plots of species frequency-density revealed that as many as 30% of the rotifer taxa were dominant throughout the year. The species with high population densities were Brachionus quadridentatus, Lecane closterocerca, Keratella cochlearis, and Lepadellapatella; their peak densities were 2 000, 1 000, 180 and 90 ind./L, all occurring in summer. Canonical correspondence analysis showed that Platyias quadricornis was related to the concentration of phosphates available in the environment and the conductivity, while B. quadridentatus was positively correlated with chlorophyll-a. The trophic status of the lake was eutrophic based on Chl-a content but oligotrophic with relation to the Braehionus： Trichocerca ratio.展开更多
The data from Acoustic Doppler Current Profiler （ADCP） of the three-dimensional current-field, echo intensity, modulation of Suspended Sediment Concentration （SSC）, and related water levels and wind velocities hav...The data from Acoustic Doppler Current Profiler （ADCP） of the three-dimensional current-field, echo intensity, modulation of Suspended Sediment Concentration （SSC）, and related water levels and wind velocities have been analyzed as a function of water depth above submerged asymmetric compound sand waves during a tidal cycle in the Lister Tiefofthe German Bight in the North Sea. Signatures of vertical current component, echo intensities and calculated SSC modulations in the water column depend strongly on wind and current velocity. Bursts of vertical current component and echo intensity are triggered by sand waves itself as well as by superimposed megaripples due to current wave interaction at high current ≥ 1.0 m＇s1 and wind speeds ≥ 10.0 m·s^-1, preferably of opposite directions, measured at high spatial resolution. The magnitude of currents and SSC modulations during ebb and flood tidal current phases are only weakly time dependent, whereas the local magnitudes of these parameters are variable in space above the sand waves. Some hydrodynamic parameters are further investigated and analyzed, showing a consistence of ADCP measurements in the applied theory.展开更多
The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the zinc blende（B3） to the nickel arsenide（B8） structure...The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the zinc blende（B3） to the nickel arsenide（B8） structure of Be Se was determined. The elastic stability analysis suggests that the B3 structure Be Se is mechanically stable in the applied pressure range of 0-50 GPa. Our lattice dynamic calculations show that the B3 structure is lattice dynamically stable under high pressure. Within the quasiharmonic approximation, the thermodynamic properties including the constant volume heat capacity and constant pressure heat capacity are predicted.展开更多
The effect of steady shear on multi-axial texture of symmetric diblock copolymer was investigated by using dynamic density functional theory.Through modifying the periodic boundary condition,the parallel-transverse bi...The effect of steady shear on multi-axial texture of symmetric diblock copolymer was investigated by using dynamic density functional theory.Through modifying the periodic boundary condition,the parallel-transverse biaxial texture and perpendicular-parallel-transverse triaxial texture have been observed.In the formation of the multi-axial texture,there are two critical velocities uper-par and upartra,at which the transition between the perpendicular and the parallel lamellar morphology,and the transition between the parallel and the transverse lamellar morphology occur,respectively.The two critical velocities increase as the inter-action parameter increases,but they almost remain constant at different shear rates.Furthermore,the rotation from the transverse lamellae to the parallel lamellae induced by the shear strain,and the increase of lamellar spacings of the three lamellae after removing the shear,have also been observed by the time evolution of the morphologies.These phenomena are consistent with experimental work.展开更多
Here we present a combined DFF and molecular dynamics study of uranyl （U（VI）） interaction mecha- nisms with the calcite （104） surface in aqueous solution. The roles of three anion ligands （CO2 , HCO3, OH ） and...Here we present a combined DFF and molecular dynamics study of uranyl （U（VI）） interaction mecha- nisms with the calcite （104） surface in aqueous solution. The roles of three anion ligands （CO2 , HCO3, OH ） and solvation effect in U（VI） interaction with calcite have been evaluated. According to our calculations, water adsorbed on the calcite （104） surface prefers to exist in molecular state rather than dis- sociative state. Energy analysis indicate that the positively charged uranyl species prefers to form surface complexes on the surface, while neutral uranyl species may bind with the surface via both surface complexing and ion exchange reactions of U（VI） → Ca（II）. In contrast, the negatively charged uranyl species prefer to interact with the surface via ion exchange reactions of U（VI）→ Ca（II）, and the one with UO2（CO3）2（H2O）^2- as the reactant becomes the most favorable one in energy. We also found that uranyl adsorption increases the hydrophilicability of the （104） surface to different extents, where the UO2（CO3）3Ca2 species contributes to the largest degree of energy changes （ 53 kcal/mol）. Our calcula- tions proved that the （104） surface also has the ability to immobilize U（VI） via either surface complexing or ion exchange mechanisms under different pH values.展开更多
基金supported by National Key Research and Development Program of China under Grant 2024YFE0210800National Natural Science Foundation of China under Grant 62495062Beijing Natural Science Foundation under Grant L242017.
文摘The Dynamical Density Functional Theory(DDFT)algorithm,derived by associating classical Density Functional Theory(DFT)with the fundamental Smoluchowski dynamical equation,describes the evolution of inhomo-geneous fluid density distributions over time.It plays a significant role in studying the evolution of density distributions over time in inhomogeneous systems.The Sunway Bluelight II supercomputer,as a new generation of China’s developed supercomputer,possesses powerful computational capabilities.Porting and optimizing industrial software on this platform holds significant importance.For the optimization of the DDFT algorithm,based on the Sunway Bluelight II supercomputer and the unique hardware architecture of the SW39000 processor,this work proposes three acceleration strategies to enhance computational efficiency and performance,including direct parallel optimization,local-memory constrained optimization for CPEs,and multi-core groups collaboration and communication optimization.This method combines the characteristics of the program’s algorithm with the unique hardware architecture of the Sunway Bluelight II supercomputer,optimizing the storage and transmission structures to achieve a closer integration of software and hardware.For the first time,this paper presents Sunway-Dynamical Density Functional Theory(SW-DDFT).Experimental results show that SW-DDFT achieves a speedup of 6.67 times within a single-core group compared to the original DDFT implementation,with six core groups(a total of 384 CPEs),the maximum speedup can reach 28.64 times,and parallel efficiency can reach 71%,demonstrating excellent acceleration performance.
基金Funded by the National Natural Science Foundation of China(No.51175085)the Tribology Science Fund of State Key Laboratory of Tribology(No.SKLTKF13A09)the Natural Science Foundation of Fujian Province(No.2016J01226)
文摘Molecular dynamics（MD） simulations using the polymer consistent force field（PCFF） were adopted to investigate the pressure and thickness dependent density of squalane film in a nanogap at 373 K, with three different initial film thicknesses, and for a wide range of pressures. The equivalent densities predicted by MD simulations were compared with the empirical data. Results show that the squalane atoms tend to form layers parallel to the confining substrates but the orientations of squalane molecules are irregular throughout the film. In addition, distinct excluded volumes are not found at the interfaces of the film and substrates. Furthermore, with the same initial film thickness h_0, the film thickness h and compressibility decrease with increasing pressure, but the compressibility is similar for films with different initial film thicknesses. The equivalent densities predicted by MD simulations with the maximum initial film thickness（9.44 nm） are accurate to the values of Tait equation. The MD simulation with adequate initial film thickness can accurately and conveniently predict the bulk densities of lubricants.
基金co-supported by the National Natural Science Foundation of China(No.61171127)NSF of China(No.60972024)NSTMP of China(No.2011ZX03003-001-02 and No.2012ZX03001007-003)
文摘It is understood that the forward-backward probability hypothesis density （PHD） smoothing algorithms proposed recently can significantly improve state estimation of targets. However, our analyses in this paper show that they cannot give a good cardinality （i.e., the number of targets） estimate. This is because backward smoothing ignores the effect of temporary track drop- ping caused by forward filtering and/or anomalous smoothing resulted from deaths of targets. To cope with such a problem, a novel PHD smoothing algorithm, called the variable-lag PHD smoother, in which a detection process used to identify whether the filtered cardinality varies within the smooth lag is added before backward smoothing, is developed here. The analytical results show that the proposed smoother can almost eliminate the influences of temporary track dropping and anomalous smoothing, while both the cardinality and the state estimations can significantly be improved. Simulation results on two multi-target tracking scenarios verify the effectiveness of the proposed smoother.
基金Supported by the National Natural Science Foundation of China under Grant No 21363016the Natural Science Foundation of Jiangxi Province under Grant No 20142BAB216030the PhD Early Development Program of Nanchang Hangkong University under Grant No EA201502007
文摘The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA-t-U scheme, respectively. Within the GGA4-U approach, the calculated intercalation voltage （ranges from 4,5 V to 4.9 V） is found to be in good agreement with experiments. From the analysis of electronic structure, the pure phase Li2MnO3 is insulating, which is indicative of poor electronic-conduction properties. However, further studies of lithium ion diffusion in bulk Li2MnO3 show that unlike the two-dimensional diffusion pathways in rock salt structure layered cathode materials, lithium can diffuse in a three-dimensional pathway in Li2MnO3, with moderate lithium migration energy barrier ranges from 0.57 to 0.63 e V.
基金funded by the National Natural Science Foundation of China(41330314)Projects of Science for Earthquake Resilience(XH15049Y)+1 种基金National Science and Technology Support Program of China(2012BAK19B02,2012BAK19B03)Special Research Foundation for Seismology(201108009)
文摘Based on the repeated gravity observation data from 1996 to 2007 from the Longmenshan gravity network, which has been dealt with by adjustment processing, the benchmark interference removal and impact of elevation changes removal, and by using the 3-D inversion method to reflect underground density, we analyze the characteristics of Longmenshan regional dynamic crustal density at depths of 25km, 20km and 15kin. The results show that in the Wenchuan earthquake preparation process, the regional density field showed marked characteristics both in time and space distribution. From the point of time process, the density change trend in the ten years before the earthquake presents a periodic change pattern： steady phase, dramatic stage, slow reducing phase and slow increase phase. The degree of density changes is from large to small, which means that earthquake gestation has reached the final stage. From the point of space distribution, density change distribution has a tendency of ＂dispersion--relative concentration＂, this shows that before the earthquake, the entropy of the underground density field was decreased. In addition, dramatic density changes often occur in the Longmenshan fault zone and western Sichuan plateau. Also, with the increase of depth, the trend of density change is more and more obvious. Through comparative analysis, the influence of density change on gravity is much bigger than that from height change.
基金sponsored by the National Natural Science Foundation of China(No.91834301,21808055)National Natural Science Foundation of China for Innovative Research Groups(No.)+1 种基金the Shanghai Sailing Program(18YF1405400)EU-FET project NANOPHLOW0(REP-766972-1)。
文摘Understanding the mechanisms and properties of various transport processes in the electrolyte,porous electrode,and at the interface between electrode and electrolyte plays a crucial role in guiding the improvement of electrolytes,materials and microstructures of electrode.Nanoscale equilibrium properties and nonequilibrium ion transport are substantially different to that in the bulk,which are difficult to observe from experiments directly.In this paper,we introduce equilibrium and no-equilibrium thermodynamics for electrolyte in porous electrodes or electrolyte-electrode interface.The equilibrium properties of electrical double layer(EDL)including the EDL structure and capacitance are discussed.In addition,classical non-equilibrium thermodynamic theory is introduced to help us understand the coupling effect of different transport processes.We also review the recent studies of nonequilibrium ion transport in porous electrode by molecular and continuum methods,among these methods,dynamic density functional theory(DDFT)shows tremendous potential as its high efficiency and high accuracy.Moreover,some opportunities for future development and application of the non-equilibrium thermodynamics in electrochemical system are prospected.
文摘In dielectrics and semiconductors, a plasma model of the generation and slip of dislocations is considered, where under shock loads in a generalized space of rectangular pulses an alternating field forms a distribution of pairs of photoelectrons and cations;these electrons with velocities V<sub>e</sub> create δ-collisions with cold plasma from free electrons and holes with masses m<sub>e</sub> and m<sub>h</sub> (m<sub>h</sub> <span style="white-space:normal;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">≫ m<sub>e</sub>), they emit and absorb longitudinal electron plasma waves whose phase velocities w<sub>pw</sub> / k<sub>pw</sub> are close to or are equal to the velocities V<sub>e</sub>, while the frequencies w<sub>pw</sub> and wave numbers k<sub>pw</sub> of the wave packet of plasma waves are complex, the short-wave components <img src="Edit_3da65014-7fd8-4799-bcf1-02d90028f4e0.bmp" alt="" /> of this wave packet at k<sub>pw</sub> <span style="white-space:normal;"><span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">⋅ a<sub>e </sub><span style="white-space:nowrap;">≫ 1 (a<sub>e</sub> -Debye screening radius) decay in the core linear defect, and its long-wavelength components <img src="Edit_4481889b-5097-4d26-9019-b0322f5ff8d0.bmp" alt="" /> propagate in the region of the medium surrounding the core of the defect at k<sub>pw</sub> <span style="white-space:nowrap;"><span style="white-space:nowrap;"><span style="white-space:nowrap;">⋅ a<sub>e</sub> <span style="white-space:nowrap;"><<span style="white-space:nowrap;"><span style="white-space:nowrap;">≅ 1. When a defect is generated, the distribution of cations under the influence of the internal Coulomb field shifts to the region of the first peak (protrusion) of the electron plasma wave, thereby forming a vacancy valley. When sliding under the influence of an external electric field, a cationic plasma wave consisting of a vacancy valley and two cationic protrusions moves against the background of an additional potential relief created by an electron plasma wave near the core of the defect. It has been shown that δ-collisions create flows of dynamic large-scale correlations of plasma fluctuations in the form of asymptotics of different-time correlators of density and potential fluctuations as t → +∞.
基金financially supported by the Major Project for Industry-University-Research of Fujian Province,China (No.2011H6012)the Natural Science Foundation of Fujian Province,China (No.2011J01292)the Key Project of Fujian Provincial Department of Science and Technology (No.2011H0001)
文摘The effects of Cu on stacking fault energy,dislocation slip,mechanical twinning,and strain hardening in Fe–20Mn–1.3C twinning-induced plasticity（TWIP） steels were systematically investigated.The stacking fault energy was raised with an average slope of 2 mJ/m2 per 1 wt% Cu.The Fe–20Mn–1.3C–3Cu steel exhibited superior tensile properties,with the ultimate tensile strength reached at 2.27 GPa and elongation up to 96.9% owing to the high strain hardening that occurred.To examine the mechanism of this high strain hardening,dislocation density determination by XRD was calculated.The dislocation density increased with the increasing strain,and the addition of Cu resulted in a decrease in the dislocation density.A comparison of the strain-hardening behavior of Fe–20Mn–1.3C and Fe–20Mn–1.3C–3Cu TWIP steels was made in terms of modified Crussard–Jaoul（C–J） analysis and microstructural observations.Especially at low strains,the contributions of all the relevant deformation mechanisms—slip,twinning,and dynamic strain aging—were quantitatively evaluated.The analysis revealed that the dislocation storage was the leading factor to the increase of the strain hardening,while dynamic strain aging was a minor contributor to strain hardening.Twinning,which interacted with the matrix,acted as an effective barrier to dislocation motion.
基金Supported by National Natural Science Foundation of China(Grant No.51105025)International Science & Technology Cooperation Program of China(Grant No.2013DFB70110)
文摘Traditional computing method is inefficient for getting key dynamical parameters of complicated structure.Pseudo Excitation Method（PEM）is an effective method for calculation of random vibration.Due to complicated and coupling random vibration in rocket or shuttle launching,the new staging white noise mathematical model is deduced according to the practical launch environment.This deduced model is applied for PEM to calculate the specific structure of Time of Flight Counter（ToFC）.The responses of power spectral density and the relevant dynamic characteristic parameters of ToFC are obtained in terms of the flight acceptance test level.Considering stiffness of fixture structure,the random vibration experiments are conducted in three directions to compare with the revised PEM.The experimental results show the structure can bear the random vibration caused by launch without any damage and key dynamical parameters of ToFC are obtained.The revised PEM is similar with random vibration experiment in dynamical parameters and responses are proved by comparative results.The maximum error is within 9%.The reasons of errors are analyzed to improve reliability of calculation.This research provides an effective method for solutions of computing dynamical characteristic parameters of complicated structure in the process of rocket or shuttle launching.
基金supported by the National Natural Science Foundation of China(Nos.21476007,21673197,21621091)the National Key R&D Program of China(No.2018YFA0209500)+4 种基金the 111 Project(No.B16029)the Fundamental Research Funds for the Central Universities of China(No.20720190037)the Natural Science Foundation of Fujian Province of China(No.2018J06003)the Special Project of Strategic Emerging Industries from Fujian Development and Reform CommissionChemcloudcomputing of Beijing University of Chemical Technology。
文摘The physicochemical properties of surfaces have a great effect on the micro-morphologies of the crystal structures which are in contact with them.Understanding the interaction mechanism between the internal driving forces of the crystal and external inducing forces of the surfaces is the prerequisite of controlling and obtaining the desirable morphologies.In this work,the dynamic density functional theory was applied to construct the free energy functional expression of polyethylene(PE)lattice,and the micro-dynamic evolution processes of PE lattice morphology near the surfaces with different properties were observed to reveal the interaction mechanism at atomic scale.The results showed that the physical and chemical properties of the external surfaces synergistically affect the morphologies in both the defect shapes and the distribution of the defect regions.In the absence of the contact surfaces,driven by the oriented interactions among different CH2 groups,PE lattices gradually grow and form a defect-free structure.Conversely,the presence of contact surfaces leads to lattice defects in the interfacial regions,and PE lattice shows different self-healing abilities around different surfaces.
文摘In this paper, a deep learning-based method is proposed for crowdcountingproblems. Specifically, by utilizing the convolution kernel densitymap, the ground truth is generated dynamically to enhance the featureextractingability of the generator model. Meanwhile, the “cross stage partial”module is integrated into congested scene recognition network (CSRNet) toobtain a lightweight network model. In addition, to compensate for the accuracydrop owing to the lightweight model, we take advantage of “structuredknowledge transfer” to train the model in an end-to-end manner. It aimsto accelerate the fitting speed and enhance the learning ability of the studentmodel. The crowd-counting system solution for edge computing is alsoproposed and implemented on an embedded device equipped with a neuralprocessing unit. Simulations demonstrate the performance improvement ofthe proposed solution in terms of model size, processing speed and accuracy.The performance on the Venice dataset shows that the mean absolute error(MAE) and the root mean squared error (RMSE) of our model drop by32.63% and 39.18% compared with CSRNet. Meanwhile, the performance onthe ShanghaiTech PartB dataset reveals that the MAE and the RMSE of ourmodel are close to those of CSRNet. Therefore, we provide a novel embeddedplatform system scheme for public safety pre-warning applications.
文摘La Cantera Oriente is a shallow freshwater volcanic water body located at an altitude of 2 270 m above sea level in the Ecological Reserve of San Angel Pedregal of Mexico City （Mexico）. In order to ensure the conservation of its biological heritage including zooplankton, the present work was undertaken to quantify the seasonal changes in the diversity and density of rotifers and the selected physico- chemical variables during 2013-2014. Qualitative analysis of the zooplankton samples yielded 68 rotifer species which represented 24 genera in 15 families. Brachionus calyciflorus Pallas, 1766, B. quadridentatus Hermann, 1783, Polyarthra vulgaris Carlin, 1943, Lecane closterocerca （Schmarda, 1859） and Keratella cochlearis （Gosse, 1851） were the most common species. Preston plots of species frequency-density revealed that as many as 30% of the rotifer taxa were dominant throughout the year. The species with high population densities were Brachionus quadridentatus, Lecane closterocerca, Keratella cochlearis, and Lepadellapatella; their peak densities were 2 000, 1 000, 180 and 90 ind./L, all occurring in summer. Canonical correspondence analysis showed that Platyias quadricornis was related to the concentration of phosphates available in the environment and the conductivity, while B. quadridentatus was positively correlated with chlorophyll-a. The trophic status of the lake was eutrophic based on Chl-a content but oligotrophic with relation to the Braehionus： Trichocerca ratio.
文摘The data from Acoustic Doppler Current Profiler （ADCP） of the three-dimensional current-field, echo intensity, modulation of Suspended Sediment Concentration （SSC）, and related water levels and wind velocities have been analyzed as a function of water depth above submerged asymmetric compound sand waves during a tidal cycle in the Lister Tiefofthe German Bight in the North Sea. Signatures of vertical current component, echo intensities and calculated SSC modulations in the water column depend strongly on wind and current velocity. Bursts of vertical current component and echo intensity are triggered by sand waves itself as well as by superimposed megaripples due to current wave interaction at high current ≥ 1.0 m＇s1 and wind speeds ≥ 10.0 m·s^-1, preferably of opposite directions, measured at high spatial resolution. The magnitude of currents and SSC modulations during ebb and flood tidal current phases are only weakly time dependent, whereas the local magnitudes of these parameters are variable in space above the sand waves. Some hydrodynamic parameters are further investigated and analyzed, showing a consistence of ADCP measurements in the applied theory.
基金Funded by the National Natural Science Foundation of China(Nos.11447176 and 11447152)the The National Scholastic Athletics Foundation(No.U1230201)the Doctor Foundation of Southwest University of Science and Technology(Nos.13zx7137 and 14zx7167)
文摘The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the zinc blende（B3） to the nickel arsenide（B8） structure of Be Se was determined. The elastic stability analysis suggests that the B3 structure Be Se is mechanically stable in the applied pressure range of 0-50 GPa. Our lattice dynamic calculations show that the B3 structure is lattice dynamically stable under high pressure. Within the quasiharmonic approximation, the thermodynamic properties including the constant volume heat capacity and constant pressure heat capacity are predicted.
文摘The effect of steady shear on multi-axial texture of symmetric diblock copolymer was investigated by using dynamic density functional theory.Through modifying the periodic boundary condition,the parallel-transverse biaxial texture and perpendicular-parallel-transverse triaxial texture have been observed.In the formation of the multi-axial texture,there are two critical velocities uper-par and upartra,at which the transition between the perpendicular and the parallel lamellar morphology,and the transition between the parallel and the transverse lamellar morphology occur,respectively.The two critical velocities increase as the inter-action parameter increases,but they almost remain constant at different shear rates.Furthermore,the rotation from the transverse lamellae to the parallel lamellae induced by the shear strain,and the increase of lamellar spacings of the three lamellae after removing the shear,have also been observed by the time evolution of the morphologies.These phenomena are consistent with experimental work.
基金supported by the National Natural Science Foundation of China (U1507116, 21471152, and 21477130)the Major Research Plan of Natural Science Foundation of China (91326202)The Science Challenge Project of China (JCKY2016212A504) is also acknowledged
文摘Here we present a combined DFF and molecular dynamics study of uranyl （U（VI）） interaction mecha- nisms with the calcite （104） surface in aqueous solution. The roles of three anion ligands （CO2 , HCO3, OH ） and solvation effect in U（VI） interaction with calcite have been evaluated. According to our calculations, water adsorbed on the calcite （104） surface prefers to exist in molecular state rather than dis- sociative state. Energy analysis indicate that the positively charged uranyl species prefers to form surface complexes on the surface, while neutral uranyl species may bind with the surface via both surface complexing and ion exchange reactions of U（VI） → Ca（II）. In contrast, the negatively charged uranyl species prefer to interact with the surface via ion exchange reactions of U（VI）→ Ca（II）, and the one with UO2（CO3）2（H2O）^2- as the reactant becomes the most favorable one in energy. We also found that uranyl adsorption increases the hydrophilicability of the （104） surface to different extents, where the UO2（CO3）3Ca2 species contributes to the largest degree of energy changes （ 53 kcal/mol）. Our calcula- tions proved that the （104） surface also has the ability to immobilize U（VI） via either surface complexing or ion exchange mechanisms under different pH values.
