BACKGROUND Research has consistently demonstrated that patients with major depressive disorder(MDD)exhibit attentional switching dysfunction,and the dual-task paradigm has emerged as a valuable tool for probing cognit...BACKGROUND Research has consistently demonstrated that patients with major depressive disorder(MDD)exhibit attentional switching dysfunction,and the dual-task paradigm has emerged as a valuable tool for probing cognitive deficits.However,the neuroelectrophysiological mechanism underlying this deficit has not been clarified.AIM To investigate the event-related potential(ERP)characteristics of attentional switching dysfunction and further explore the neuroelectrophysiological mechanism of the cognitive processing deficits underlying attentional switching dysfunction in MDD.METHODS The participants included 29 MDD patients and 29 healthy controls(HCs).The ERPs of the participants were measured while they performed the dual-task para digm.The behavioral and ERP N100,P200,P300,and late positive potential(LPP)data were analyzed.RESULTS This study revealed greater accuracy in HCs and slower reaction times(RTs)in MDD patients.Angry facial pictures led to lower accuracy.The results also revealed shorter RTs for happy facial pictures and the longest RTs for the 500-ms stimulus onset asynchrony.With respect to ERP characteristics,happy facial pictures and neutral facial pictures evoked higher amplitudes.The N100,P200,P300,and LPP amplitudes at Pz were the highest.MDD patients had lower P200 mean amplitudes and LPP amplitudes than HCs did.CONCLUSION In conclusion,MDD patients exhibited abnormal ERP characteristics evoked by the dual-task paradigm,which could be the neural correlates of the known abnormalities in attentional switching in patients with MDD.These results provide valuable insights into the understanding of the neural mechanisms of attentional switching function and may guide targeted interventions in patients with MDD.展开更多
We study the confinement of a spinless charged particle to a spherical quantum dot under the influence of a linear electric field.The spherical quantum dot is described by a short-range potential given by the power-ex...We study the confinement of a spinless charged particle to a spherical quantum dot under the influence of a linear electric field.The spherical quantum dot is described by a short-range potential given by the power-exponential potential.Then,by analysing the region near the spherical quantum dot centre,we discuss two cases where the energy levels can be obtained for s-waves and how the linear electric field modifies the spectrum of energy of the spherical quantum dot.展开更多
The collective dynamic of a fractional-order globally coupled system with time delays and fluctuating frequency is investigated.The power-law memory of the system is characterized using the Caputo fractional derivativ...The collective dynamic of a fractional-order globally coupled system with time delays and fluctuating frequency is investigated.The power-law memory of the system is characterized using the Caputo fractional derivative operator.Additionally,time delays in the potential field force and coupling force transmission are both considered.Firstly,based on the delay decoupling formula,combined with statistical mean method and the fractional-order Shapiro–Loginov formula,the“statistic synchronization”among particles is obtained,revealing the statistical equivalence between the mean field behavior of the system and the behavior of individual particles.Due to the existence of the coupling delay,the impact of the coupling force on synchronization exhibits non-monotonic,which is different from the previous monotonic effects.Then,two kinds of theoretical expression of output amplitude gains G and G are derived by time-delay decoupling formula and small delay approximation theorem,respectively.Compared to G,G is an exact theoretical solution,which means that G is not only more accurate in the region of small delay,but also applies to the region of large delay.Finally,the study of the output amplitude gain G and its resonance behavior are explored.Due to the presence of the potential field delay,a new resonance phenomenon termed“periodic resonance”is discovered,which arises from the periodic matching between the potential field delay and the driving frequency.This resonance phenomenon is analyzed qualitatively and quantitatively,uncovering undiscovered characteristics in previous studies.展开更多
Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ...Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ensuring high performance and reliable application of materials.Among which,the thermodynamic and molecular dynamics stability is especially important.Therefore,this paper proposes a method to predict stable crystal structures using formation energy and Lennard-Jones potential as evaluation indicators.Specifically,we use graph neural network models to predict the formation energy of crystals,and employ empirical formulas to calculate the Lennard-Jones potential.Then,we apply Bayesian optimization algorithms to search for crystal structures with low formation energy and Lennard-Jones potential approaching zero,in order to ensure the thermodynamic stability and dynamics stability of materials.In addition,considering the impact of the bonding situation between atoms in the crystal on the structural stability,this article uses contact map to analyze the atomic bonding situation of each crystal to screen out more stable materials.Finally,the experimental results show that the method we proposed can not only reduce the time for crystal structure prediction,but also ensure the stability of crystal materials.展开更多
Path planning for recovery is studied on the engineering background of double unmanned surface vehicles(USVs)towing oil booms for oil spill recovery.Given the influence of obstacles on the sea,the improved artificial ...Path planning for recovery is studied on the engineering background of double unmanned surface vehicles(USVs)towing oil booms for oil spill recovery.Given the influence of obstacles on the sea,the improved artificial potential field(APF)method is used for path planning.For addressing the two problems of unreachable target and local minimum in the APF,three improved algorithms are proposed by combining the motion performance constraints of the double USV system.These algorithms are then combined as the final APF-123 algorithm for oil spill recovery.Multiple sets of simulation tests are designed according to the flaws of the APF and the process of oil spill recovery.Results show that the proposed algorithms can ensure the system’s safety in tracking oil spills in a complex environment,and the speed is increased by more than 40%compared with the APF method.展开更多
Frequent flood disasters caused by climate change may lead to tremendous economic and human losses along inland waterways.Emergency response and rescue vessels(ERRVs)play an essential role in minimizing losses and pro...Frequent flood disasters caused by climate change may lead to tremendous economic and human losses along inland waterways.Emergency response and rescue vessels(ERRVs)play an essential role in minimizing losses and protecting lives and property.However,the path planning of ERRVs has mainly depended on expert experiences instead of rational decision making.This paper proposes an improved artificial potential field(APF)algorithm to optimize the shortest path for ERRVs in the rescue process.To verify the feasibility of the proposed model,eight tests were carried out in two water areas of the Yangtze River.The results showed that the improved APF algorithm was efficient with fewer iterations and that the response time of path planning was reduced to around eight seconds.The improved APF algorithm performed better in the ERRV’s goal achievement,compared with the traditional algorithm.The path planning method for ERRVs proposed in this paper has theoretical and practical value in flood relief.It can be applied in the emergency management of ERRVs to accelerate flood management efficiency and improve capacity to prevent,mitigate,and relieve flood disasters.展开更多
Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other p...Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.展开更多
In the de-icing process of double-circuit direct current(DC)transmission lines on the same tower,an operational condition exists in which one circuit is de-energised and utilised as part of the de-icing current path,s...In the de-icing process of double-circuit direct current(DC)transmission lines on the same tower,an operational condition exists in which one circuit is de-energised and utilised as part of the de-icing current path,specifically designed for grounding line de-icing purposes.Accurate calculation of the floating potential of the out-of-service line is crucial for the design of de-icing devices.This study employs the upstream finite element method combined with a potential prediction correction approach to determine the floating potential of de-energised conductors.A field-circuit model is proposed for calculating conductor floating potentials under single-circuit outage conditions in double-circuit DC transmission lines.The charge dissipation process through grounding resistors with varying values is also analysed.In a�500 kV case study,the relative errors between the circuit model and electric field model calculations for the positive and negative conductor floating potentials are merely 3.66%and 0.89%,respectively,verifying the validity of the circuit model.The equivalent resistance of ion flow fields reaches magnitudes of 106Ω,significantly exceeding the intrinsic resistance of the conductors.When using voltage-limiting resistors,conductor voltages decrease significantly with a 0.5-MΩresistor,and the calculated floating potentials become 8.702 kV and−5.849 kV,reflecting reductions of 84.8%and 88.4%,respectively.This research demonstrates that the proposed method provides an effective solution for floating potential calculation during single-circuit outages in double-circuit DC lines.The analysis of charge dissipation through voltage-limiting resistors offers technical support for designing DC de-icing devices.展开更多
The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR s...The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.展开更多
Three types of previously used numerical methods are revisited for computing the streamfunctionψand velocity potentialχfrom the horizontal velocity v in limited domains.The first type,called the SOR-based method,use...Three types of previously used numerical methods are revisited for computing the streamfunctionψand velocity potentialχfrom the horizontal velocity v in limited domains.The first type,called the SOR-based method,uses a classical successive over-relaxation(SOR)scheme to computeψ(orχ)first with an arbitrary boundary condition(BC)and thenχ(orψ)with the BC derived from v.The second type,called the spectral method,uses spectral formulations to construct the inner part of(ψ,χ)-the inversion of(vorticity,divergence)with a homogeneous BC,and then the remaining harmonic part of(ψ,χ)with BCs from v.The third type,called the integral method,uses integral formulas to compute the internally induced(ψ,χ)-the inversion of domain-internal(vorticity,divergence)using the free-space Greenꞌs function without BCs and then the remaining harmonicψ(orχ)with BCs from v minus the internally-induced part.Although these methods have previously been successfully applied to flows in large-scale and synoptic-scale domains,their accuracy is compromised when applied to complex flows over mesoscale domains,as shown in this paper.To resolve this problem,two hybrid approaches,the integral-SOR method and the integral-spectral method,are developed by combining the first step of the integral method with the second step adopted from the SOR-based and spectral methods,respectively.Upon testing these methods on real-case complex flows,the integral-SOR method is significantly more accurate than the integral-spectral method,noting that the latter is still generally more accurate than the three previously-used methods.The integral-SOR method is recommended for future applications and diagnostic studies of complex flows.展开更多
We need to solve a suitable exponential form of the position-dependent mass （PDM） Schr6dinger equation with a charged particle placed in the Hulthen plus Coulomb-like potential field and under the actions of the ext...We need to solve a suitable exponential form of the position-dependent mass （PDM） Schr6dinger equation with a charged particle placed in the Hulthen plus Coulomb-like potential field and under the actions of the external magnetic and Aharonov-Bohm （AB） flux fields. The bound state energies and their corresponding wave functions are calculated for the spatially-dependent mass distribution function of interest in physics. A few plots of some numerical results with respect to the energy are shown.展开更多
In this paper the application of image enhancement techniques to potential field data is briefly described and two improved enhancement methods are introduced. One method is derived from the histogram equalization tec...In this paper the application of image enhancement techniques to potential field data is briefly described and two improved enhancement methods are introduced. One method is derived from the histogram equalization technique and automatically determines the color spectra of geophysical maps. Colors can be properly distributed and visual effects and resolution can be enhanced by the method. The other method is based on the modified Radon transform and gradient calculation and is used to detect and enhance linear features in gravity and magnetic images. The method facilites the detection of line segments in the transform domain. Tests with synthetic images and real data show the methods to be effective in feature enhancement.展开更多
Potential energy scan for uranium oxide （UO） was performed by ab initio configuration inter- action （CI） method and density functional theory methods at the PBE1 and the B3LYP levels in combination with the （ECPS...Potential energy scan for uranium oxide （UO） was performed by ab initio configuration inter- action （CI） method and density functional theory methods at the PBE1 and the B3LYP levels in combination with the （ECPSOMWB_AVQZ＋2f） basis set for uranium and 6-311＋G＊ for oxygen. The dissociation energies of UO, after being corrected for the zero-point vibrational energy, are 2.38, 3.76, and 3.31 eV at the CI, PBE1, and BaLYP levels, respectively. The calculated energy was fitted to potential functions of Morse, Lennard-Jones, and Rydberg. Only the Morse function is eligible for the potential. The anharmonieity constant is 0.00425. The anharmonic frequency is 540.95 em-1 deduced from the PBE1 results. Thermodynamic properties of entropy and heat capacity at 298.2-1500 K were calculated using DFT-UPBE1 results and Morse parameters. The relationship between entropy and temperature was established.展开更多
Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are o...Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are obtained adjusting the phase factors. The linear thermal expansion coefficients and Young's moduli of eleven kinds of face-centered cubic (fcc) metals - Al, Cu, Ag, etc. are calculated using the potential-energy function; the computational results are quite consistent with experimental values. Moreover, an analytic relation between the linear thermal expansion coefficients and Young's moduli of fcc metals is given using the potential-energy function. Finally, the force constants of fifty-five kinds of diatomic moleculars with low excitation state are computed using this theory, and they are quite consistent with RKR (Rydberg-Klein-Rees) experimental values.展开更多
The problem of the unmanned surface vessel (USV) path planning in static and dynamic obstacle environments is addressed in this paper. Multi-behavior fusion based potential field method is proposed, which contains thr...The problem of the unmanned surface vessel (USV) path planning in static and dynamic obstacle environments is addressed in this paper. Multi-behavior fusion based potential field method is proposed, which contains three behaviors: goal-seeking, boundary-memory following and dynamic-obstacle avoidance. Then, different activation conditions are designed to determine the current behavior. Meanwhile, information on the positions, velocities and the equation of motion for obstacles are detected and calculated by sensor data. Besides, memory information is introduced into the boundary following behavior to enhance cognition capability for the obstacles, and avoid local minima problem caused by the potential field method. Finally, the results of theoretical analysis and simulation show that the collision-free path can be generated for USV within different obstacle environments, and further validated the performance and effectiveness of the presented strategy.展开更多
The long-term enhancement in glutamate receptor mediated excitatory responses has been observed in stroke model. This pathological form of plasticity, termed post-ischemic long-term potentiation （i-LTP）, points to f...The long-term enhancement in glutamate receptor mediated excitatory responses has been observed in stroke model. This pathological form of plasticity, termed post-ischemic long-term potentiation （i-LTP）, points to functional reorganization after stroke. Little is known, however, about whether and how this i-LTP would affect subsequent induction of synaptic plasticity. Here, we first directly confirmed that i-LTP was induced in the endothelin-l-induced ischemia model as in other in vitro models. We also demonstrated increased expression of NR2B, CaMKII and p-CaMKII, which are reminiscent of i-LTP. We further induced LTP of field excitatory post- synaptic potentials （fEPSPs） on CA1 hippocampal neurons in peri-infarct regions of the endothelin-l-induced mini-stroke model. We found that LTP of fEPSPs, induced by high-frequency stimulation, displayed a progressive impairment at 12 and 24 hours after ischemia. Moreover, using in vivo multi-channel recording, we found that the local field potential, which represents electrical property of cell ensembles in more restricted regions, was also dam- pened at these two time points. These results suggest that i-LTP elevates the induction threshold of subsequent synap- tic plasticity. Our data helps to deepen the knowledge of meta-synaptic regulation of plasticity after focal ischemia.展开更多
Edge detection and enhancement techniques are commonly used in recognizing the edge of geologic bodies using potential field data. We present a new edge recognition technology based on the normalized vertical derivati...Edge detection and enhancement techniques are commonly used in recognizing the edge of geologic bodies using potential field data. We present a new edge recognition technology based on the normalized vertical derivative of the total horizontal derivative which has the functions of both edge detection and enhancement techniques. First, we calculate the total horizontal derivative （THDR） of the potential-field data and then compute the n-order vertical derivative （VDRn） of the THDR. For the n-order vertical derivative, the peak value of total horizontal derivative （PTHDR） is obtained using a threshold value greater than 0. This PTHDR can be used for edge detection. Second, the PTHDR value is divided by the total horizontal derivative and normalized by the maximum value. Finally, we used different kinds of numerical models to verify the effectiveness and reliability of the new edge recognition technology.展开更多
The thalamostriatal pathway is implicated in Parkinson's disease(PD); however, PD-related changes in the relationship between oscillatory activity in the centromedian-parafascicular complex(CM/Pf, or the Pf in rod...The thalamostriatal pathway is implicated in Parkinson's disease(PD); however, PD-related changes in the relationship between oscillatory activity in the centromedian-parafascicular complex(CM/Pf, or the Pf in rodents) and the dorsal striatum(DS) remain unclear.Therefore, we simultaneously recorded local field potentials(LFPs) in both the Pf and DS of hemiparkinsonian and control rats during epochs of rest or treadmill walking. The dopamine-lesioned rats showed increased LFP power in the beta band(12 Hz–35 Hz) in the Pf and DS during both epochs, but decreased LFP power in the delta(0.5 Hz–3 Hz) band in the Pf during rest epochs and in the DS during both epochs, compared to control rats. In addition,exaggerated low gamma(35 Hz–70 Hz) oscillations after dopamine loss were restricted to the Pf regardless of the behavioral state. Furthermore, enhanced synchronization of LFP oscillations was found between the Pf and DS after the dopamine lesion. Significant increases occurred in the mean coherence in both theta(3 Hz–7 Hz) and beta bands,and a significant increase was also noted in the phase coherence in the beta band between the Pf and DS during rest epochs. During the treadmill walking epochs, significant increases were found in both the alpha(7 Hz–12 Hz)and beta bands for two coherence measures. Collectively,dramatic changes in the relative LFP power and coherence in the thalamostriatal pathway may underlie the dysfunction of the basal ganglia-thalamocortical network circuits in PD, contributing to some of the motor and non-motor symptoms of the disease.展开更多
The deformation work rate can be expressed by the time rate of pair functional potentials which describe the energy of materi- als in terms of atomic bonds and atom embedding interactions. According to Cauchy-Born rul...The deformation work rate can be expressed by the time rate of pair functional potentials which describe the energy of materi- als in terms of atomic bonds and atom embedding interactions. According to Cauchy-Born rule, the relations between the micro- scopic deformations of atomic bonds and electron gas and macroscopic deformation are established. Further, atomic bonds are grouped according to their directions, and atomic bonds in the same direction are simplified as a spring-bundle component. Atom embedding interactions in unit reference volume are simplified as a cubage component. Consequently, a material model com- posed of spring-bundle components and a cubage component is established. Since the essence of damage is the decrease and loss of atomic bonding forces, the damage effect can be reflected by the response functions of these two kinds of components. For- mulating the mechanical responses of two kinds of components, the corresponding elasto-damage constitutive equations are de- rived. Considering that slip is the main plastic deformation mechanism of polycrystalline metals, the slip systems of crystal are extended to polycrystalline, and the slip components are proposed to describe the plastic deformation. Based on the decomposition of deformation gradient and combining the plastic response with the elasto-damage one, the elasto-plastic damage constitutive equations are derived. As a result, a material model iormulated with spring-bundle components, a cubage component and slip components is established. Different from phenomenological constitutive theories, the mechanical property of materials depends on the property of components rather than that directly obtained on the representative volume element. The effect of finite deformation is taken into account in this model. Parameter calibration procedure and the basic characteristics of this model are discussed.展开更多
In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, har...In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.展开更多
基金Supported by Wuxi Taihu Talent Project,No.WXTTP 2021the General Scientific Research Program of Wuxi Municipal Health Commission,No.M202447.
文摘BACKGROUND Research has consistently demonstrated that patients with major depressive disorder(MDD)exhibit attentional switching dysfunction,and the dual-task paradigm has emerged as a valuable tool for probing cognitive deficits.However,the neuroelectrophysiological mechanism underlying this deficit has not been clarified.AIM To investigate the event-related potential(ERP)characteristics of attentional switching dysfunction and further explore the neuroelectrophysiological mechanism of the cognitive processing deficits underlying attentional switching dysfunction in MDD.METHODS The participants included 29 MDD patients and 29 healthy controls(HCs).The ERPs of the participants were measured while they performed the dual-task para digm.The behavioral and ERP N100,P200,P300,and late positive potential(LPP)data were analyzed.RESULTS This study revealed greater accuracy in HCs and slower reaction times(RTs)in MDD patients.Angry facial pictures led to lower accuracy.The results also revealed shorter RTs for happy facial pictures and the longest RTs for the 500-ms stimulus onset asynchrony.With respect to ERP characteristics,happy facial pictures and neutral facial pictures evoked higher amplitudes.The N100,P200,P300,and LPP amplitudes at Pz were the highest.MDD patients had lower P200 mean amplitudes and LPP amplitudes than HCs did.CONCLUSION In conclusion,MDD patients exhibited abnormal ERP characteristics evoked by the dual-task paradigm,which could be the neural correlates of the known abnormalities in attentional switching in patients with MDD.These results provide valuable insights into the understanding of the neural mechanisms of attentional switching function and may guide targeted interventions in patients with MDD.
文摘We study the confinement of a spinless charged particle to a spherical quantum dot under the influence of a linear electric field.The spherical quantum dot is described by a short-range potential given by the power-exponential potential.Then,by analysing the region near the spherical quantum dot centre,we discuss two cases where the energy levels can be obtained for s-waves and how the linear electric field modifies the spectrum of energy of the spherical quantum dot.
基金supported by the Natural Science Foundation of Sichuan Province,China(Youth Science Foundation)(Grant No.2022NSFSC1952).
文摘The collective dynamic of a fractional-order globally coupled system with time delays and fluctuating frequency is investigated.The power-law memory of the system is characterized using the Caputo fractional derivative operator.Additionally,time delays in the potential field force and coupling force transmission are both considered.Firstly,based on the delay decoupling formula,combined with statistical mean method and the fractional-order Shapiro–Loginov formula,the“statistic synchronization”among particles is obtained,revealing the statistical equivalence between the mean field behavior of the system and the behavior of individual particles.Due to the existence of the coupling delay,the impact of the coupling force on synchronization exhibits non-monotonic,which is different from the previous monotonic effects.Then,two kinds of theoretical expression of output amplitude gains G and G are derived by time-delay decoupling formula and small delay approximation theorem,respectively.Compared to G,G is an exact theoretical solution,which means that G is not only more accurate in the region of small delay,but also applies to the region of large delay.Finally,the study of the output amplitude gain G and its resonance behavior are explored.Due to the presence of the potential field delay,a new resonance phenomenon termed“periodic resonance”is discovered,which arises from the periodic matching between the potential field delay and the driving frequency.This resonance phenomenon is analyzed qualitatively and quantitatively,uncovering undiscovered characteristics in previous studies.
基金supported by the Nature Science Foundation of China(Nos.61671362 and 62071366)。
文摘Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ensuring high performance and reliable application of materials.Among which,the thermodynamic and molecular dynamics stability is especially important.Therefore,this paper proposes a method to predict stable crystal structures using formation energy and Lennard-Jones potential as evaluation indicators.Specifically,we use graph neural network models to predict the formation energy of crystals,and employ empirical formulas to calculate the Lennard-Jones potential.Then,we apply Bayesian optimization algorithms to search for crystal structures with low formation energy and Lennard-Jones potential approaching zero,in order to ensure the thermodynamic stability and dynamics stability of materials.In addition,considering the impact of the bonding situation between atoms in the crystal on the structural stability,this article uses contact map to analyze the atomic bonding situation of each crystal to screen out more stable materials.Finally,the experimental results show that the method we proposed can not only reduce the time for crystal structure prediction,but also ensure the stability of crystal materials.
基金Supported by the National Natural Science Foundation of China (Grant No. 52071097)Hainan Provincial Natural Science Foundation of China (Grant No. 522MS162)Research Fund from Science and Technology on Underwater Vehicle Technology Laboratory (Grant No. 2021JCJQ-SYSJJ-LB06910)。
文摘Path planning for recovery is studied on the engineering background of double unmanned surface vehicles(USVs)towing oil booms for oil spill recovery.Given the influence of obstacles on the sea,the improved artificial potential field(APF)method is used for path planning.For addressing the two problems of unreachable target and local minimum in the APF,three improved algorithms are proposed by combining the motion performance constraints of the double USV system.These algorithms are then combined as the final APF-123 algorithm for oil spill recovery.Multiple sets of simulation tests are designed according to the flaws of the APF and the process of oil spill recovery.Results show that the proposed algorithms can ensure the system’s safety in tracking oil spills in a complex environment,and the speed is increased by more than 40%compared with the APF method.
基金The National Natural Science Foundation of China(Grant No.72274052)the National Natural Science Foundation of China(Grant No.72174173).
文摘Frequent flood disasters caused by climate change may lead to tremendous economic and human losses along inland waterways.Emergency response and rescue vessels(ERRVs)play an essential role in minimizing losses and protecting lives and property.However,the path planning of ERRVs has mainly depended on expert experiences instead of rational decision making.This paper proposes an improved artificial potential field(APF)algorithm to optimize the shortest path for ERRVs in the rescue process.To verify the feasibility of the proposed model,eight tests were carried out in two water areas of the Yangtze River.The results showed that the improved APF algorithm was efficient with fewer iterations and that the response time of path planning was reduced to around eight seconds.The improved APF algorithm performed better in the ERRV’s goal achievement,compared with the traditional algorithm.The path planning method for ERRVs proposed in this paper has theoretical and practical value in flood relief.It can be applied in the emergency management of ERRVs to accelerate flood management efficiency and improve capacity to prevent,mitigate,and relieve flood disasters.
基金Project supported by the National Natural Science Foundation of China(Grand Nos.11147158 and 11264020)the Natural Science Foundation of Jiangxi Province,China(Grand No.2010GQW0031)the Scientific Research Program of the Education Bureau of Jiangxi Province,China(Grand No.GJJ12483)
文摘Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.
基金supported by the Science and Technology Project of State Grid Corporation of China(5200-202455431A-3-6-RW).
文摘In the de-icing process of double-circuit direct current(DC)transmission lines on the same tower,an operational condition exists in which one circuit is de-energised and utilised as part of the de-icing current path,specifically designed for grounding line de-icing purposes.Accurate calculation of the floating potential of the out-of-service line is crucial for the design of de-icing devices.This study employs the upstream finite element method combined with a potential prediction correction approach to determine the floating potential of de-energised conductors.A field-circuit model is proposed for calculating conductor floating potentials under single-circuit outage conditions in double-circuit DC transmission lines.The charge dissipation process through grounding resistors with varying values is also analysed.In a�500 kV case study,the relative errors between the circuit model and electric field model calculations for the positive and negative conductor floating potentials are merely 3.66%and 0.89%,respectively,verifying the validity of the circuit model.The equivalent resistance of ion flow fields reaches magnitudes of 106Ω,significantly exceeding the intrinsic resistance of the conductors.When using voltage-limiting resistors,conductor voltages decrease significantly with a 0.5-MΩresistor,and the calculated floating potentials become 8.702 kV and−5.849 kV,reflecting reductions of 84.8%and 88.4%,respectively.This research demonstrates that the proposed method provides an effective solution for floating potential calculation during single-circuit outages in double-circuit DC lines.The analysis of charge dissipation through voltage-limiting resistors offers technical support for designing DC de-icing devices.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11147158 and 11264020the Jiangxi Province Natural Science Foundation under Grant No 2010GQW0031the Jiangxi Province Scientific Research Program of the Education Bureau under Grant No GJJ12483
文摘The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.
基金supported by the National Natural Science Foundation of China under Grant Nos. 91937301, 41875074, and 41675060the Second Tibetan Plateau Comprehensive Scientific Expedition 2019QZKK0104+1 种基金the National Key Scientific and Technological Infrastructure Project “EarthLab”provided by NOAA/OAR under NOAA–OU Cooperative Agreement #NA16OAR4320072, U.S. Department of Commerce
文摘Three types of previously used numerical methods are revisited for computing the streamfunctionψand velocity potentialχfrom the horizontal velocity v in limited domains.The first type,called the SOR-based method,uses a classical successive over-relaxation(SOR)scheme to computeψ(orχ)first with an arbitrary boundary condition(BC)and thenχ(orψ)with the BC derived from v.The second type,called the spectral method,uses spectral formulations to construct the inner part of(ψ,χ)-the inversion of(vorticity,divergence)with a homogeneous BC,and then the remaining harmonic part of(ψ,χ)with BCs from v.The third type,called the integral method,uses integral formulas to compute the internally induced(ψ,χ)-the inversion of domain-internal(vorticity,divergence)using the free-space Greenꞌs function without BCs and then the remaining harmonicψ(orχ)with BCs from v minus the internally-induced part.Although these methods have previously been successfully applied to flows in large-scale and synoptic-scale domains,their accuracy is compromised when applied to complex flows over mesoscale domains,as shown in this paper.To resolve this problem,two hybrid approaches,the integral-SOR method and the integral-spectral method,are developed by combining the first step of the integral method with the second step adopted from the SOR-based and spectral methods,respectively.Upon testing these methods on real-case complex flows,the integral-SOR method is significantly more accurate than the integral-spectral method,noting that the latter is still generally more accurate than the three previously-used methods.The integral-SOR method is recommended for future applications and diagnostic studies of complex flows.
文摘We need to solve a suitable exponential form of the position-dependent mass （PDM） Schr6dinger equation with a charged particle placed in the Hulthen plus Coulomb-like potential field and under the actions of the external magnetic and Aharonov-Bohm （AB） flux fields. The bound state energies and their corresponding wave functions are calculated for the spatially-dependent mass distribution function of interest in physics. A few plots of some numerical results with respect to the energy are shown.
基金This work is supported by the research project (grant No. G20000467) of the Institute of Geology and Geophysics, CAS and bythe China Postdoctoral Science Foundation (No. 2004036083).
文摘In this paper the application of image enhancement techniques to potential field data is briefly described and two improved enhancement methods are introduced. One method is derived from the histogram equalization technique and automatically determines the color spectra of geophysical maps. Colors can be properly distributed and visual effects and resolution can be enhanced by the method. The other method is based on the modified Radon transform and gradient calculation and is used to detect and enhance linear features in gravity and magnetic images. The method facilites the detection of line segments in the transform domain. Tests with synthetic images and real data show the methods to be effective in feature enhancement.
文摘Potential energy scan for uranium oxide （UO） was performed by ab initio configuration inter- action （CI） method and density functional theory methods at the PBE1 and the B3LYP levels in combination with the （ECPSOMWB_AVQZ＋2f） basis set for uranium and 6-311＋G＊ for oxygen. The dissociation energies of UO, after being corrected for the zero-point vibrational energy, are 2.38, 3.76, and 3.31 eV at the CI, PBE1, and BaLYP levels, respectively. The calculated energy was fitted to potential functions of Morse, Lennard-Jones, and Rydberg. Only the Morse function is eligible for the potential. The anharmonieity constant is 0.00425. The anharmonic frequency is 540.95 em-1 deduced from the PBE1 results. Thermodynamic properties of entropy and heat capacity at 298.2-1500 K were calculated using DFT-UPBE1 results and Morse parameters. The relationship between entropy and temperature was established.
基金This work was supported by the National Natural Science Foundation of China (No. 40274044).
文摘Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are obtained adjusting the phase factors. The linear thermal expansion coefficients and Young's moduli of eleven kinds of face-centered cubic (fcc) metals - Al, Cu, Ag, etc. are calculated using the potential-energy function; the computational results are quite consistent with experimental values. Moreover, an analytic relation between the linear thermal expansion coefficients and Young's moduli of fcc metals is given using the potential-energy function. Finally, the force constants of fifty-five kinds of diatomic moleculars with low excitation state are computed using this theory, and they are quite consistent with RKR (Rydberg-Klein-Rees) experimental values.
基金financially supported by the National Natural Science Foundation of China(Grant No.51879049)DK-I Dynamic Positioning System Console Project
文摘The problem of the unmanned surface vessel (USV) path planning in static and dynamic obstacle environments is addressed in this paper. Multi-behavior fusion based potential field method is proposed, which contains three behaviors: goal-seeking, boundary-memory following and dynamic-obstacle avoidance. Then, different activation conditions are designed to determine the current behavior. Meanwhile, information on the positions, velocities and the equation of motion for obstacles are detected and calculated by sensor data. Besides, memory information is introduced into the boundary following behavior to enhance cognition capability for the obstacles, and avoid local minima problem caused by the potential field method. Finally, the results of theoretical analysis and simulation show that the collision-free path can be generated for USV within different obstacle environments, and further validated the performance and effectiveness of the presented strategy.
基金supported by Major State Basic Research Program of China(Grant No.2013CB733801)
文摘The long-term enhancement in glutamate receptor mediated excitatory responses has been observed in stroke model. This pathological form of plasticity, termed post-ischemic long-term potentiation （i-LTP）, points to functional reorganization after stroke. Little is known, however, about whether and how this i-LTP would affect subsequent induction of synaptic plasticity. Here, we first directly confirmed that i-LTP was induced in the endothelin-l-induced ischemia model as in other in vitro models. We also demonstrated increased expression of NR2B, CaMKII and p-CaMKII, which are reminiscent of i-LTP. We further induced LTP of field excitatory post- synaptic potentials （fEPSPs） on CA1 hippocampal neurons in peri-infarct regions of the endothelin-l-induced mini-stroke model. We found that LTP of fEPSPs, induced by high-frequency stimulation, displayed a progressive impairment at 12 and 24 hours after ischemia. Moreover, using in vivo multi-channel recording, we found that the local field potential, which represents electrical property of cell ensembles in more restricted regions, was also dam- pened at these two time points. These results suggest that i-LTP elevates the induction threshold of subsequent synap- tic plasticity. Our data helps to deepen the knowledge of meta-synaptic regulation of plasticity after focal ischemia.
基金supported by the National Science and Technology Major Projects (2008ZX05025)the Project of National Oil and Gas Resources Strategic Constituency Survey and Evaluation of the Ministry of Land and Resources,China (XQ-2007-05)
文摘Edge detection and enhancement techniques are commonly used in recognizing the edge of geologic bodies using potential field data. We present a new edge recognition technology based on the normalized vertical derivative of the total horizontal derivative which has the functions of both edge detection and enhancement techniques. First, we calculate the total horizontal derivative （THDR） of the potential-field data and then compute the n-order vertical derivative （VDRn） of the THDR. For the n-order vertical derivative, the peak value of total horizontal derivative （PTHDR） is obtained using a threshold value greater than 0. This PTHDR can be used for edge detection. Second, the PTHDR value is divided by the total horizontal derivative and normalized by the maximum value. Finally, we used different kinds of numerical models to verify the effectiveness and reliability of the new edge recognition technology.
基金supported by the Science Technological Project of Shandong Province (2018CXGC1502 and 2016GSF201058)the National Natural Science Foundation of China (31571104 and 81501149)
文摘The thalamostriatal pathway is implicated in Parkinson's disease(PD); however, PD-related changes in the relationship between oscillatory activity in the centromedian-parafascicular complex(CM/Pf, or the Pf in rodents) and the dorsal striatum(DS) remain unclear.Therefore, we simultaneously recorded local field potentials(LFPs) in both the Pf and DS of hemiparkinsonian and control rats during epochs of rest or treadmill walking. The dopamine-lesioned rats showed increased LFP power in the beta band(12 Hz–35 Hz) in the Pf and DS during both epochs, but decreased LFP power in the delta(0.5 Hz–3 Hz) band in the Pf during rest epochs and in the DS during both epochs, compared to control rats. In addition,exaggerated low gamma(35 Hz–70 Hz) oscillations after dopamine loss were restricted to the Pf regardless of the behavioral state. Furthermore, enhanced synchronization of LFP oscillations was found between the Pf and DS after the dopamine lesion. Significant increases occurred in the mean coherence in both theta(3 Hz–7 Hz) and beta bands,and a significant increase was also noted in the phase coherence in the beta band between the Pf and DS during rest epochs. During the treadmill walking epochs, significant increases were found in both the alpha(7 Hz–12 Hz)and beta bands for two coherence measures. Collectively,dramatic changes in the relative LFP power and coherence in the thalamostriatal pathway may underlie the dysfunction of the basal ganglia-thalamocortical network circuits in PD, contributing to some of the motor and non-motor symptoms of the disease.
基金National Natural Science Foundation of China (10572140,10721202)
文摘The deformation work rate can be expressed by the time rate of pair functional potentials which describe the energy of materi- als in terms of atomic bonds and atom embedding interactions. According to Cauchy-Born rule, the relations between the micro- scopic deformations of atomic bonds and electron gas and macroscopic deformation are established. Further, atomic bonds are grouped according to their directions, and atomic bonds in the same direction are simplified as a spring-bundle component. Atom embedding interactions in unit reference volume are simplified as a cubage component. Consequently, a material model com- posed of spring-bundle components and a cubage component is established. Since the essence of damage is the decrease and loss of atomic bonding forces, the damage effect can be reflected by the response functions of these two kinds of components. For- mulating the mechanical responses of two kinds of components, the corresponding elasto-damage constitutive equations are de- rived. Considering that slip is the main plastic deformation mechanism of polycrystalline metals, the slip systems of crystal are extended to polycrystalline, and the slip components are proposed to describe the plastic deformation. Based on the decomposition of deformation gradient and combining the plastic response with the elasto-damage one, the elasto-plastic damage constitutive equations are derived. As a result, a material model iormulated with spring-bundle components, a cubage component and slip components is established. Different from phenomenological constitutive theories, the mechanical property of materials depends on the property of components rather than that directly obtained on the representative volume element. The effect of finite deformation is taken into account in this model. Parameter calibration procedure and the basic characteristics of this model are discussed.
文摘In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.
