The initial shape of the secondary arc considerably influences its subsequent shape.To establish the model for the arcing time of the secondary arc and modify the single-phase reclosing sequence,theoretical and experi...The initial shape of the secondary arc considerably influences its subsequent shape.To establish the model for the arcing time of the secondary arc and modify the single-phase reclosing sequence,theoretical and experimental analysis of the evolution process of the short-circuit arc to the secondary arc is critical.In this study,an improved charge simulation method was used to develop the internal-space electric-field model of the short-circuit arc.The intensity of the electric field was used as an independent variable to describe the initial shape of the secondary arc.A secondary arc evolution model was developed based on this model.Moreover,the accuracy of the model was evaluated by comparison with physical experimental results.When the secondary arc current increased,the arcing time and dispersion increased.There is an overall trend of increasing arc length with increasing arcing time.Nevertheless,there is a reduction in arc length during arc ignition due to short circuits between the arc columns.Furthermore,the arcing time decreased in the range of 0°-90°as the angle between the wind direction and the x-axis increased.This work investigated the method by which short-circuit arcs evolve into secondary arcs.The results can be used to develop the secondary arc evolution model and to provide both a technical and theoretical basis for secondary arc suppression.展开更多
The forming process of the flexible ultrathin glasses(UTG)prepared by the redrawing method was numerically simulated using ANSYS Polyflow software.In the forming process by the redrawing method,temperature,viscosity,t...The forming process of the flexible ultrathin glasses(UTG)prepared by the redrawing method was numerically simulated using ANSYS Polyflow software.In the forming process by the redrawing method,temperature,viscosity,transverse and longitudinal velocity distribution of the glasses with different compositions were studied.Furthermore,the influence of these factors on the width and thickness of the flexible glass plate was investigated.It is found that the internal and external heat exchange of glass has a dominant influence on the viscosity variation during the UTG forming process,which is inconsistent with the general viscosity-temperature dependence.The glass that first reaches the lower limit of forming viscosity can significantly resist the shrinking effect caused by surface tension,making the glass wider during the forming.If the original glass width remains unchanged,the glass thickness or feeding speed is reduced,wider and thinner flexible glasses can be produced.展开更多
Lithium-ion batteries are commonly used in electric vehicles,mobile phones,and laptops.These batteries demonstrate several advantages,such as environmental friendliness,high energy density,and long life.However,batter...Lithium-ion batteries are commonly used in electric vehicles,mobile phones,and laptops.These batteries demonstrate several advantages,such as environmental friendliness,high energy density,and long life.However,battery overcharging and overdischarging may occur if the batteries are not monitored continuously.Overcharging causesfire and explosion casualties,and overdischar-ging causes a reduction in the battery capacity and life.In addition,the internal resistance of such batteries varies depending on their external temperature,elec-trolyte,cathode material,and other factors;the capacity of the batteries decreases with temperature.In this study,we develop a method for estimating the state of charge(SOC)using a neural network model that is best suited to the external tem-perature of such batteries based on their characteristics.During our simulation,we acquired data at temperatures of 25°C,30°C,35°C,and 40°C.Based on the tem-perature parameters,the voltage,current,and time parameters were obtained,and six cycles of the parameters based on the temperature were used for the experi-ment.Experimental data to verify the proposed method were obtained through a discharge experiment conducted using a vehicle driving simulator.The experi-mental data were provided as inputs to three types of neural network models:mul-tilayer neural network(MNN),long short-term memory(LSTM),and gated recurrent unit(GRU).The neural network models were trained and optimized for the specific temperatures measured during the experiment,and the SOC was estimated by selecting the most suitable model for each temperature.The experimental results revealed that the mean absolute errors of the MNN,LSTM,and GRU using the proposed method were 2.17%,2.19%,and 2.15%,respec-tively,which are better than those of the conventional method(4.47%,4.60%,and 4.40%).Finally,SOC estimation based on GRU using the proposed method was found to be 2.15%,which was the most accurate.展开更多
The choice of the UHV lines depends on surface electric field of the bundle conductors.Based on existing calculation methods,the optimized charge simulation method is used to calculate the conductors' surface elec...The choice of the UHV lines depends on surface electric field of the bundle conductors.Based on existing calculation methods,the optimized charge simulation method is used to calculate the conductors' surface electrical field of±800 kV UHVDC transmission lines in this paper.During calculation,the offset distance is set as the variance of the objective function,the position and the quantity of the simulation charges are optimized with the gold section method,and the surface electrical field is calculated when the charge is in the optimal position.The result shows that the distribution of the surface electrical field and its maximal value can be calculated accurately with this method,although less number of simulation charges is used in this proposed method and the calculation is simple.展开更多
Biocatalysis in organic solvents(OSs)has numerous important applications,but native enzymes in OSs often exhibit limited catalytic performance.Herein,we proposed a computation-aided surface charge engineering strategy...Biocatalysis in organic solvents(OSs)has numerous important applications,but native enzymes in OSs often exhibit limited catalytic performance.Herein,we proposed a computation-aided surface charge engineering strategy to improve the catalytic performance of haloalkane dehalogenase DhaA in OSs based on the energetic analysis of substrate binding to the DhaA surface.Several variants with enhanced OS resistance were obtained by replacing negative charged residues on the surface with positive charged residue(Arg).Particularly,a four-substitution variant E16R/E93R/E121R/E257R exhibited the best catalytic performance(five-fold improvement in OS resistance and seven-fold half-life increase in 40%(vol)dimethylsulfoxide).As a result,the overall catalytic performance of the variant could be at least 26 times higher than the wild-type DhaA.Fluorescence spectroscopy and molecular dynamics simulation studies revealed that the residue substitution mainly enhanced OS resistance from four aspects:(a)improved the overall structural stability,(b)increased the hydrophobicity of the local microenvironment around the catalytic triad,(c)enriched the hydrophobic substrate around the enzyme molecule,and(d)lowered the contact frequency between OS molecules and the catalytic triad.Our findings validate that computationaided surface charge engineering is an effective and ingenious rational strategy for tailoring enzyme performance in OSs.展开更多
The expansion chamber serves as the primary silencing structure within the exhaust pipeline.However,it can also act as a sound-emitting structure when subjected to airflow.This article presents a hybrid method for num...The expansion chamber serves as the primary silencing structure within the exhaust pipeline.However,it can also act as a sound-emitting structure when subjected to airflow.This article presents a hybrid method for numerically simulating and analyzing the unsteady flow and aerodynamic noise in an expansion chamber under the influence of airflow.A fluid simulation model is established,utilizing the Large Eddy Simulation(LES)method to calculate the unsteady flow within the expansion chamber.The simulation results effectively capture the development and changes of the unsteady flow and vorticity inside the cavity,exhibiting a high level of consistency with experimental observations.To calculate the aerodynamic noise sources within the cavity,the flow field results are integrated using the method of integral interpolation and inserted into the acoustic grid.The acoustic analogy method is then employed to determine the aerodynamic noise sources.An acoustic simulation model is established,and the flow noise source is imported into the sound field grid to calculate the sound pressure at the far-field response point.The calculated sound pressure levels and resonance frequencies show good agreement with the experimental results.To address the issue of airflow regeneration noise within the cavity,perforated tubes are selected as a means of noise suppression.An experimental platformfor airflow regeneration noise is constructed,and experimental samples are processed to analyze and verify the noise suppression effect of perforated tube expansion cavities under different airflow velocities.The research findings indicate that the perforated tube expansion cavity can effectively suppress low-frequency aerodynamic noise within the cavity by impeding the formation of strong shear layers.Moreover,the semi-perforated tube expansion cavity demonstrates the most effective suppression of aerodynamic noise.展开更多
It has been evidenced that shallow gas hydrate resources are abundant in deep oceans worldwide.Their geological back-ground,occurrence,and other characteristics differ significantly from deep-seated hydrates.Because o...It has been evidenced that shallow gas hydrate resources are abundant in deep oceans worldwide.Their geological back-ground,occurrence,and other characteristics differ significantly from deep-seated hydrates.Because of the high risk of well construction and low production efficiency,they are difficult to be recovered by using conventional oil production methods.As a result,this paper proposes an alternative design based on a combination of radial drilling,heat injection,and backfilling methods.Multi-branch holes are used to penetrate shallow gas hydrate reservoirs to expand the depressurization area,and heat injection is utilized as a supplement to improve gas production.Geotechnical information collected from an investigation site close to the offshore production well in the South China Sea is used to assess the essential components of this plan,including well construction stability and gas production behavior.It demonstrates that the hydraulic fracturing of the 60mbsf overburden layer can be prevented by regulating the drilling fluid densities.However,the traditional well structure is unstable,and the suction anchor is advised for better mechanical performance.The gas produc-tion rate can be significantly increased by combining hot water injection and depressurization methods.Additionally,the suitable produc-tion equipment already in use is discussed.展开更多
The systematic method for constructing Lewis representations is a method for representing chemical bonds between atoms in a molecule. It uses symbols to represent the valence electrons of the atoms involved in the bon...The systematic method for constructing Lewis representations is a method for representing chemical bonds between atoms in a molecule. It uses symbols to represent the valence electrons of the atoms involved in the bond. Using a number of rules in a defined order, it is often better suited to complicated cases than the Lewis representation of atoms. This method allows us to determine the formal charge and oxidation number of each atom in the edifice more efficiently than other methods.展开更多
The accurate and efficient analysis of anisotropic heat conduction problems in complex composites is crucial for structural design and performance evaluation. Traditional numerical methods, such as the finite element ...The accurate and efficient analysis of anisotropic heat conduction problems in complex composites is crucial for structural design and performance evaluation. Traditional numerical methods, such as the finite element method(FEM), often face a trade-off between calculation accuracy and efficiency. In this paper, we propose a quasi-smooth manifold element(QSME) method to address this challenge, and provide the accurate and efficient analysis of two-dimensional(2D) anisotropic heat conduction problems in composites with complex geometry. The QSME approach achieves high calculation precision by a high-order local approximation that ensures the first-order derivative continuity.The results demonstrate that the QSME method is robust and stable, offering both high accuracy and efficiency in the heat conduction analysis. With the same degrees of freedom(DOFs), the QSME method can achieve at least an order of magnitude higher calculation accuracy than the traditional FEM. Additionally, under the same level of calculation error, the QSME method requires 10 times fewer DOFs than the traditional FEM. The versatility of the proposed QSME method extends beyond anisotropic heat conduction problems in complex composites. The proposed QSME method can also be applied to other problems, including fluid flows, mechanical analyses, and other multi-field coupled problems, providing accurate and efficient numerical simulations.展开更多
The dual transmitter implements the equivalent anti-magnetic flux transient electromagnetic method, which can effectively reduce the scope of the transient electromagnetic detection blind area. However, this method is...The dual transmitter implements the equivalent anti-magnetic flux transient electromagnetic method, which can effectively reduce the scope of the transient electromagnetic detection blind area. However, this method is rarely reported in the detection of pipelines in urban geophysical exploration and the application of coal mines. Based on this, this paper realizes the equivalent anti-magnetic flux transient electromagnetic method based on the dual launcher. The suppression effect of this method on the blind area is analyzed by physical simulation. And the detection experiment of underground pipelines is carried out outdoors. The results show that the dual launcher can significantly reduce the turn-off time, thereby effectively reducing the impact of the blind area on the detection results, and the pipeline detection results verify the device’s effectiveness. Finally, based on the ground experimental results, the application prospect of mine advanced detection is discussed. Compared with other detection fields, the formation of blind areas is mainly caused by the equipment. If the dual launcher can be used to reduce the blind area, the accuracy of advanced detection can be improved more effectively. The above research results are of great significance for improving the detection accuracy of the underground transient electromagnetic method.展开更多
We propose a symplectic partitioned Runge-Kutta （SPRK） method with eighth-order spatial accuracy based on the extended Hamiltonian system of the acoustic waveequation. Known as the eighth-order NSPRK method, this te...We propose a symplectic partitioned Runge-Kutta （SPRK） method with eighth-order spatial accuracy based on the extended Hamiltonian system of the acoustic waveequation. Known as the eighth-order NSPRK method, this technique uses an eighth-orderaccurate nearly analytic discrete （NAD） operator to discretize high-order spatial differentialoperators and employs a second-order SPRK method to discretize temporal derivatives.The stability criteria and numerical dispersion relations of the eighth-order NSPRK methodare given by a semi-analytical method and are tested by numerical experiments. We alsoshow the differences of the numerical dispersions between the eighth-order NSPRK methodand conventional numerical methods such as the fourth-order NSPRK method, the eighth-order Lax-Wendroff correction （LWC） method and the eighth-order staggered-grid （SG）method. The result shows that the ability of the eighth-order NSPRK method to suppress thenumerical dispersion is obviously superior to that of the conventional numerical methods. Inthe same computational environment, to eliminate visible numerical dispersions, the eighth-order NSPRK is approximately 2.5 times faster than the fourth-order NSPRK and 3.4 timesfaster than the fourth-order SPRK, and the memory requirement is only approximately47.17% of the fourth-order NSPRK method and 49.41% of the fourth-order SPRK method,which indicates the highest computational efficiency. Modeling examples for the two-layermodels such as the heterogeneous and Marmousi models show that the wavefields generatedby the eighth-order NSPRK method are very clear with no visible numerical dispersion.These numerical experiments illustrate that the eighth-order NSPRK method can effectivelysuppress numerical dispersion when coarse grids are adopted. Therefore, this methodcan greatly decrease computer memory requirement and accelerate the forward modelingproductivity. In general, the eighth-order NSPRK method has tremendous potential value forseismic exploration and seismology research.展开更多
In order to study and apply the penetration performance of jetting penetrator charge at long stand-off distance, three jetting penetrator charges(JPC), including spherical cone liner, truncated wide-angle liner and sp...In order to study and apply the penetration performance of jetting penetrator charge at long stand-off distance, three jetting penetrator charges(JPC), including spherical cone liner, truncated wide-angle liner and spherical segment liner, are designed. The numerical simulation analysis of the formation, elongation and penetration processes of rod-like jet is conducted by using LS-DYNA software. And the penetrating test is carried out at long stand-off distance. The test results show that the rod-like jet formed by the optimized spherical segment liner can pierce through a 90mm thick 45# steel target at 20 charge diameters(CD) stand-off distance when the charge detonation mode is a central point initiation, and the penetration depth can be up to 1.6CD. It is concluded that, at 20 CD stand-off distance, the penetration performance of JPC with spherical segment liner is the best, that of truncated wide-angle liner takes second place, and that of spherical cone liner is the worst.展开更多
This paper investigates the effects of charge parameters of the underwater contact explosion based on the axisymmetric smoothed particle hydrodynamics(SPH) method. The dynamic boundary particle is proposed to improve ...This paper investigates the effects of charge parameters of the underwater contact explosion based on the axisymmetric smoothed particle hydrodynamics(SPH) method. The dynamic boundary particle is proposed to improve the pressure fluctuation and numerical accuracy near the symmetric axis. An in-depth study is carried out over the influence of charge shapes and detonation modes on the near-field loads in terms of the peak pressure and impulse of shock waves. For different charge shapes, the cylindrical charge with different length-diameter ratios may cause strong directivity of peak pressure and impulse in the near field. Compared with spherical charge, the peak pressure of cylindrical charge may be either weakened or enhanced in different directions. Within a certain range, the greater the length-diameter ratio is, the more obvious the effect will be. The weakened ratio near the detonation end may reach 25% approximately, while the enhanced ratio may reach around 20% in the opposite direction. However, the impulse in different directions seems to be uniform. For different detonation modes, compared with point-source explosion, the peak pressure of plane-source explosion is enhanced by about 5%. Besides, the impulse of plane-source explosion is enhanced by around 5% near the detonation end, but close to those of the point-source explosion in other directions. Based on the material constitutive relation in the axisymmetric coordinates, a simple case of underwater contact explosion is simulated to verify the above conclusions, showing that the charge parameters of underwater contact explosion should not be ignored.展开更多
A novel method is proposed to combine the wall-modeled large-eddy simulation(LES) with the diffuse-interface direct-forcing immersed boundary(IB) method.The new developments in this method include:(i) the momentum equ...A novel method is proposed to combine the wall-modeled large-eddy simulation(LES) with the diffuse-interface direct-forcing immersed boundary(IB) method.The new developments in this method include:(i) the momentum equation is integrated along the wall-normal direction to link the tangential component of the effective body force for the IB method to the wall shear stress predicted by the wall model;(ii) a set of Lagrangian points near the wall are introduced to compute the normal component of the effective body force for the IB method by reconstructing the normal component of the velocity. This novel method will be a classical direct-forcing IB method if the grid is fine enough to resolve the flow near the wall. The method is used to simulate the flows around the DARPA SUBOFF model. The results obtained are well comparable to the measured experimental data and wall-resolved LES results.展开更多
The numerical simulation of a blast wave of a multilayer composite charge is investigated.A calculation model of the near-field explosion and far-field propagation of the shock wave of a composite charge is establishe...The numerical simulation of a blast wave of a multilayer composite charge is investigated.A calculation model of the near-field explosion and far-field propagation of the shock wave of a composite charge is established using the AUTODYN finite element program.Results of the near-field and far-field calculations of the shock wave respectively converge at cell sizes of 0.25-0.5 cm and 1-3 cm.The Euler--fluxcorrected transport solver is found to be suitable for the far-field calculation after mapping.A numerical simulation is conducted to study the formation,propagation,and interaction of the shock wave of the composite charge for different initiation modes.It is found that the initiation mode obviously affects the shock-wave waveform and pressure distribution of the composite charge.Additionally,it is found that the area of the overpressure distribution is greatest for internal and external simultaneous initiation,and the peak pressure of the shock wave exponentially decays,fitting the calculation formula of the peak overpressure attenuation under different initiation modes,which is obtained and verified by experiment.The difference between numerical and experimental results is less than 10%,and the peak overpressure of both internal and external initiation is 56.12% higher than that of central single-point initiation.展开更多
Hydraulic fracturing(HF) technique has been extensively used for the exploitation of unconventional oil and gas reservoirs. HF enhances the connectivity of less permeable oil and gas-bearing rock formations by fluid i...Hydraulic fracturing(HF) technique has been extensively used for the exploitation of unconventional oil and gas reservoirs. HF enhances the connectivity of less permeable oil and gas-bearing rock formations by fluid injection, which creates an interconnected fracture network and increases the hydrocarbon production. Meanwhile, microseismic(MS) monitoring is one of the most effective approaches to evaluate such stimulation process. In this paper, the combined finite-discrete element method(FDEM) is adopted to numerically simulate HF and associated MS. Several post-processing tools, including frequency-magnitude distribution(b-value), fractal dimension(D-value), and seismic events clustering,are utilized to interpret numerical results. A non-parametric clustering algorithm designed specifically for FDEM is used to reduce the mesh dependency and extract more realistic seismic information.Simulation results indicated that at the local scale, the HF process tends to propagate following the rock mass discontinuities; while at the reservoir scale, it tends to develop in the direction parallel to the maximum in-situ stress.展开更多
This paper provides an overview of the developments in analytical and testing methods and experimental simulations on gas hydrate in China.In the laboratory,the analyses and experiments of gas hydrate can provide usef...This paper provides an overview of the developments in analytical and testing methods and experimental simulations on gas hydrate in China.In the laboratory,the analyses and experiments of gas hydrate can provide useful parameters for hydrate exploration and exploitation.In recent years,modem analytical instruments and techniques,including Laser Raman spectroscopy (Raman),X-ray diffraction (XRD),X-ray computed tomography (X-CT),scanning electron microscope (SEM),nuclear magnetic resonance (NMR) and high pressure differential scanning calorimetry (DSC),were applied in the study of structure,formation mechanisms,phase equilibrium,thermal physical properties and so forth of gas hydrates.The detection technology and time-domain reflectometry (TDR)technique are integrated to the experimental devices to study the physical parameters of gas hydrates,such as the acoustics,resistivity,thermal,and mechanical properties.It is believed that the various analytical techniques together with the experimental simulations from large-scale to micro-scale on gas hydrate will play a significant role and provide a powerful support for future gas hydrate researches.展开更多
The structure and properties of molten salt solution o J Li,K|F,Cl system have been investigedby computerized simulation of molecular dynamic method.The partial RDF,the partial molarenergy of mixing and the diffusion ...The structure and properties of molten salt solution o J Li,K|F,Cl system have been investigedby computerized simulation of molecular dynamic method.The partial RDF,the partial molarenergy of mixing and the diffusion coeffients of Li^+,K^+,F^- and Cl^- have been calculated.The results are in agreement with the experimental values.The regularities of the distributionof ions and mieroscopic holes are discussed based on the results of computerized simulation.展开更多
基金supported by National Natural Science Foundation of China(Nos.92066108 and 51277061)。
文摘The initial shape of the secondary arc considerably influences its subsequent shape.To establish the model for the arcing time of the secondary arc and modify the single-phase reclosing sequence,theoretical and experimental analysis of the evolution process of the short-circuit arc to the secondary arc is critical.In this study,an improved charge simulation method was used to develop the internal-space electric-field model of the short-circuit arc.The intensity of the electric field was used as an independent variable to describe the initial shape of the secondary arc.A secondary arc evolution model was developed based on this model.Moreover,the accuracy of the model was evaluated by comparison with physical experimental results.When the secondary arc current increased,the arcing time and dispersion increased.There is an overall trend of increasing arc length with increasing arcing time.Nevertheless,there is a reduction in arc length during arc ignition due to short circuits between the arc columns.Furthermore,the arcing time decreased in the range of 0°-90°as the angle between the wind direction and the x-axis increased.This work investigated the method by which short-circuit arcs evolve into secondary arcs.The results can be used to develop the secondary arc evolution model and to provide both a technical and theoretical basis for secondary arc suppression.
基金the National Key Research and Development Program of China(No.2022YFB3603300)。
文摘The forming process of the flexible ultrathin glasses(UTG)prepared by the redrawing method was numerically simulated using ANSYS Polyflow software.In the forming process by the redrawing method,temperature,viscosity,transverse and longitudinal velocity distribution of the glasses with different compositions were studied.Furthermore,the influence of these factors on the width and thickness of the flexible glass plate was investigated.It is found that the internal and external heat exchange of glass has a dominant influence on the viscosity variation during the UTG forming process,which is inconsistent with the general viscosity-temperature dependence.The glass that first reaches the lower limit of forming viscosity can significantly resist the shrinking effect caused by surface tension,making the glass wider during the forming.If the original glass width remains unchanged,the glass thickness or feeding speed is reduced,wider and thinner flexible glasses can be produced.
基金supported by the BK21 FOUR project funded by the Ministry of Education,Korea(4199990113966).
文摘Lithium-ion batteries are commonly used in electric vehicles,mobile phones,and laptops.These batteries demonstrate several advantages,such as environmental friendliness,high energy density,and long life.However,battery overcharging and overdischarging may occur if the batteries are not monitored continuously.Overcharging causesfire and explosion casualties,and overdischar-ging causes a reduction in the battery capacity and life.In addition,the internal resistance of such batteries varies depending on their external temperature,elec-trolyte,cathode material,and other factors;the capacity of the batteries decreases with temperature.In this study,we develop a method for estimating the state of charge(SOC)using a neural network model that is best suited to the external tem-perature of such batteries based on their characteristics.During our simulation,we acquired data at temperatures of 25°C,30°C,35°C,and 40°C.Based on the tem-perature parameters,the voltage,current,and time parameters were obtained,and six cycles of the parameters based on the temperature were used for the experi-ment.Experimental data to verify the proposed method were obtained through a discharge experiment conducted using a vehicle driving simulator.The experi-mental data were provided as inputs to three types of neural network models:mul-tilayer neural network(MNN),long short-term memory(LSTM),and gated recurrent unit(GRU).The neural network models were trained and optimized for the specific temperatures measured during the experiment,and the SOC was estimated by selecting the most suitable model for each temperature.The experimental results revealed that the mean absolute errors of the MNN,LSTM,and GRU using the proposed method were 2.17%,2.19%,and 2.15%,respec-tively,which are better than those of the conventional method(4.47%,4.60%,and 4.40%).Finally,SOC estimation based on GRU using the proposed method was found to be 2.15%,which was the most accurate.
基金Project Supported by National Natural Science Foundation of China（90510015）.
文摘The choice of the UHV lines depends on surface electric field of the bundle conductors.Based on existing calculation methods,the optimized charge simulation method is used to calculate the conductors' surface electrical field of±800 kV UHVDC transmission lines in this paper.During calculation,the offset distance is set as the variance of the objective function,the position and the quantity of the simulation charges are optimized with the gold section method,and the surface electrical field is calculated when the charge is in the optimal position.The result shows that the distribution of the surface electrical field and its maximal value can be calculated accurately with this method,although less number of simulation charges is used in this proposed method and the calculation is simple.
基金funded by the National Key Research and Development Program of China(2018YFA0900702).
文摘Biocatalysis in organic solvents(OSs)has numerous important applications,but native enzymes in OSs often exhibit limited catalytic performance.Herein,we proposed a computation-aided surface charge engineering strategy to improve the catalytic performance of haloalkane dehalogenase DhaA in OSs based on the energetic analysis of substrate binding to the DhaA surface.Several variants with enhanced OS resistance were obtained by replacing negative charged residues on the surface with positive charged residue(Arg).Particularly,a four-substitution variant E16R/E93R/E121R/E257R exhibited the best catalytic performance(five-fold improvement in OS resistance and seven-fold half-life increase in 40%(vol)dimethylsulfoxide).As a result,the overall catalytic performance of the variant could be at least 26 times higher than the wild-type DhaA.Fluorescence spectroscopy and molecular dynamics simulation studies revealed that the residue substitution mainly enhanced OS resistance from four aspects:(a)improved the overall structural stability,(b)increased the hydrophobicity of the local microenvironment around the catalytic triad,(c)enriched the hydrophobic substrate around the enzyme molecule,and(d)lowered the contact frequency between OS molecules and the catalytic triad.Our findings validate that computationaided surface charge engineering is an effective and ingenious rational strategy for tailoring enzyme performance in OSs.
基金supported by the National Natural Science Foundation of China(NSFC)(Grant Nos.12104153 and 51765017)China Postdoctoral Science Foundation(Grant No.2021M701963)Training Plan for Academic and Technical Leaders of Major Disciplines in Jiangxi Province,China(Grant No.20204BCJL23034).
文摘The expansion chamber serves as the primary silencing structure within the exhaust pipeline.However,it can also act as a sound-emitting structure when subjected to airflow.This article presents a hybrid method for numerically simulating and analyzing the unsteady flow and aerodynamic noise in an expansion chamber under the influence of airflow.A fluid simulation model is established,utilizing the Large Eddy Simulation(LES)method to calculate the unsteady flow within the expansion chamber.The simulation results effectively capture the development and changes of the unsteady flow and vorticity inside the cavity,exhibiting a high level of consistency with experimental observations.To calculate the aerodynamic noise sources within the cavity,the flow field results are integrated using the method of integral interpolation and inserted into the acoustic grid.The acoustic analogy method is then employed to determine the aerodynamic noise sources.An acoustic simulation model is established,and the flow noise source is imported into the sound field grid to calculate the sound pressure at the far-field response point.The calculated sound pressure levels and resonance frequencies show good agreement with the experimental results.To address the issue of airflow regeneration noise within the cavity,perforated tubes are selected as a means of noise suppression.An experimental platformfor airflow regeneration noise is constructed,and experimental samples are processed to analyze and verify the noise suppression effect of perforated tube expansion cavities under different airflow velocities.The research findings indicate that the perforated tube expansion cavity can effectively suppress low-frequency aerodynamic noise within the cavity by impeding the formation of strong shear layers.Moreover,the semi-perforated tube expansion cavity demonstrates the most effective suppression of aerodynamic noise.
基金financially supported by the Natural Science Foundation of Shandong Province(No.ZR202011030013)the National Natural Science Foundation of China(No.41976205)+1 种基金the Marine S&T Fund of Shandong Province for Pilot National Laboratory for Marine Science and Technology(Qingdao)(No.2021QNLM020002)the China Geological Survey Program(No.DD20221704).
文摘It has been evidenced that shallow gas hydrate resources are abundant in deep oceans worldwide.Their geological back-ground,occurrence,and other characteristics differ significantly from deep-seated hydrates.Because of the high risk of well construction and low production efficiency,they are difficult to be recovered by using conventional oil production methods.As a result,this paper proposes an alternative design based on a combination of radial drilling,heat injection,and backfilling methods.Multi-branch holes are used to penetrate shallow gas hydrate reservoirs to expand the depressurization area,and heat injection is utilized as a supplement to improve gas production.Geotechnical information collected from an investigation site close to the offshore production well in the South China Sea is used to assess the essential components of this plan,including well construction stability and gas production behavior.It demonstrates that the hydraulic fracturing of the 60mbsf overburden layer can be prevented by regulating the drilling fluid densities.However,the traditional well structure is unstable,and the suction anchor is advised for better mechanical performance.The gas produc-tion rate can be significantly increased by combining hot water injection and depressurization methods.Additionally,the suitable produc-tion equipment already in use is discussed.
文摘The systematic method for constructing Lewis representations is a method for representing chemical bonds between atoms in a molecule. It uses symbols to represent the valence electrons of the atoms involved in the bond. Using a number of rules in a defined order, it is often better suited to complicated cases than the Lewis representation of atoms. This method allows us to determine the formal charge and oxidation number of each atom in the edifice more efficiently than other methods.
基金Project supported by the National Natural Science Foundation of China (Nos. 12102043, 12072375U2241240)the Natural Science Foundation of Hunan Province of China (Nos. 2023JJ40698 and 2021JJ40710)。
文摘The accurate and efficient analysis of anisotropic heat conduction problems in complex composites is crucial for structural design and performance evaluation. Traditional numerical methods, such as the finite element method(FEM), often face a trade-off between calculation accuracy and efficiency. In this paper, we propose a quasi-smooth manifold element(QSME) method to address this challenge, and provide the accurate and efficient analysis of two-dimensional(2D) anisotropic heat conduction problems in composites with complex geometry. The QSME approach achieves high calculation precision by a high-order local approximation that ensures the first-order derivative continuity.The results demonstrate that the QSME method is robust and stable, offering both high accuracy and efficiency in the heat conduction analysis. With the same degrees of freedom(DOFs), the QSME method can achieve at least an order of magnitude higher calculation accuracy than the traditional FEM. Additionally, under the same level of calculation error, the QSME method requires 10 times fewer DOFs than the traditional FEM. The versatility of the proposed QSME method extends beyond anisotropic heat conduction problems in complex composites. The proposed QSME method can also be applied to other problems, including fluid flows, mechanical analyses, and other multi-field coupled problems, providing accurate and efficient numerical simulations.
文摘The dual transmitter implements the equivalent anti-magnetic flux transient electromagnetic method, which can effectively reduce the scope of the transient electromagnetic detection blind area. However, this method is rarely reported in the detection of pipelines in urban geophysical exploration and the application of coal mines. Based on this, this paper realizes the equivalent anti-magnetic flux transient electromagnetic method based on the dual launcher. The suppression effect of this method on the blind area is analyzed by physical simulation. And the detection experiment of underground pipelines is carried out outdoors. The results show that the dual launcher can significantly reduce the turn-off time, thereby effectively reducing the impact of the blind area on the detection results, and the pipeline detection results verify the device’s effectiveness. Finally, based on the ground experimental results, the application prospect of mine advanced detection is discussed. Compared with other detection fields, the formation of blind areas is mainly caused by the equipment. If the dual launcher can be used to reduce the blind area, the accuracy of advanced detection can be improved more effectively. The above research results are of great significance for improving the detection accuracy of the underground transient electromagnetic method.
基金This research was supported by the National Natural Science Foundation of China （Nos. 41230210 and 41204074）, the Science Foundation of the Education Department of Yunnan Province （No. 2013Z152）, and Statoil Company （Contract No. 4502502663）.
文摘We propose a symplectic partitioned Runge-Kutta （SPRK） method with eighth-order spatial accuracy based on the extended Hamiltonian system of the acoustic waveequation. Known as the eighth-order NSPRK method, this technique uses an eighth-orderaccurate nearly analytic discrete （NAD） operator to discretize high-order spatial differentialoperators and employs a second-order SPRK method to discretize temporal derivatives.The stability criteria and numerical dispersion relations of the eighth-order NSPRK methodare given by a semi-analytical method and are tested by numerical experiments. We alsoshow the differences of the numerical dispersions between the eighth-order NSPRK methodand conventional numerical methods such as the fourth-order NSPRK method, the eighth-order Lax-Wendroff correction （LWC） method and the eighth-order staggered-grid （SG）method. The result shows that the ability of the eighth-order NSPRK method to suppress thenumerical dispersion is obviously superior to that of the conventional numerical methods. Inthe same computational environment, to eliminate visible numerical dispersions, the eighth-order NSPRK is approximately 2.5 times faster than the fourth-order NSPRK and 3.4 timesfaster than the fourth-order SPRK, and the memory requirement is only approximately47.17% of the fourth-order NSPRK method and 49.41% of the fourth-order SPRK method,which indicates the highest computational efficiency. Modeling examples for the two-layermodels such as the heterogeneous and Marmousi models show that the wavefields generatedby the eighth-order NSPRK method are very clear with no visible numerical dispersion.These numerical experiments illustrate that the eighth-order NSPRK method can effectivelysuppress numerical dispersion when coarse grids are adopted. Therefore, this methodcan greatly decrease computer memory requirement and accelerate the forward modelingproductivity. In general, the eighth-order NSPRK method has tremendous potential value forseismic exploration and seismology research.
文摘In order to study and apply the penetration performance of jetting penetrator charge at long stand-off distance, three jetting penetrator charges(JPC), including spherical cone liner, truncated wide-angle liner and spherical segment liner, are designed. The numerical simulation analysis of the formation, elongation and penetration processes of rod-like jet is conducted by using LS-DYNA software. And the penetrating test is carried out at long stand-off distance. The test results show that the rod-like jet formed by the optimized spherical segment liner can pierce through a 90mm thick 45# steel target at 20 charge diameters(CD) stand-off distance when the charge detonation mode is a central point initiation, and the penetration depth can be up to 1.6CD. It is concluded that, at 20 CD stand-off distance, the penetration performance of JPC with spherical segment liner is the best, that of truncated wide-angle liner takes second place, and that of spherical cone liner is the worst.
基金supported by the National Natural Science Foundation of China(No.51379039)the Excellent Young Scientists Fund(No.51222904)
文摘This paper investigates the effects of charge parameters of the underwater contact explosion based on the axisymmetric smoothed particle hydrodynamics(SPH) method. The dynamic boundary particle is proposed to improve the pressure fluctuation and numerical accuracy near the symmetric axis. An in-depth study is carried out over the influence of charge shapes and detonation modes on the near-field loads in terms of the peak pressure and impulse of shock waves. For different charge shapes, the cylindrical charge with different length-diameter ratios may cause strong directivity of peak pressure and impulse in the near field. Compared with spherical charge, the peak pressure of cylindrical charge may be either weakened or enhanced in different directions. Within a certain range, the greater the length-diameter ratio is, the more obvious the effect will be. The weakened ratio near the detonation end may reach 25% approximately, while the enhanced ratio may reach around 20% in the opposite direction. However, the impulse in different directions seems to be uniform. For different detonation modes, compared with point-source explosion, the peak pressure of plane-source explosion is enhanced by about 5%. Besides, the impulse of plane-source explosion is enhanced by around 5% near the detonation end, but close to those of the point-source explosion in other directions. Based on the material constitutive relation in the axisymmetric coordinates, a simple case of underwater contact explosion is simulated to verify the above conclusions, showing that the charge parameters of underwater contact explosion should not be ignored.
基金Project supported by the National Natural Science Foundation of China(Nos.91752118,11672305,11232011,and 11572331)the Strategic Priority Research Program(No.XDB22040104)the Key Research Program of Frontier Sciences of the Chinese Academy of Sciences(No.QYZDJ-SSWSYS002)
文摘A novel method is proposed to combine the wall-modeled large-eddy simulation(LES) with the diffuse-interface direct-forcing immersed boundary(IB) method.The new developments in this method include:(i) the momentum equation is integrated along the wall-normal direction to link the tangential component of the effective body force for the IB method to the wall shear stress predicted by the wall model;(ii) a set of Lagrangian points near the wall are introduced to compute the normal component of the effective body force for the IB method by reconstructing the normal component of the velocity. This novel method will be a classical direct-forcing IB method if the grid is fine enough to resolve the flow near the wall. The method is used to simulate the flows around the DARPA SUBOFF model. The results obtained are well comparable to the measured experimental data and wall-resolved LES results.
基金funded by the National Natural Science Foundation of China under NO.11202103Qing-lan Project of Jiangsu Province。
文摘The numerical simulation of a blast wave of a multilayer composite charge is investigated.A calculation model of the near-field explosion and far-field propagation of the shock wave of a composite charge is established using the AUTODYN finite element program.Results of the near-field and far-field calculations of the shock wave respectively converge at cell sizes of 0.25-0.5 cm and 1-3 cm.The Euler--fluxcorrected transport solver is found to be suitable for the far-field calculation after mapping.A numerical simulation is conducted to study the formation,propagation,and interaction of the shock wave of the composite charge for different initiation modes.It is found that the initiation mode obviously affects the shock-wave waveform and pressure distribution of the composite charge.Additionally,it is found that the area of the overpressure distribution is greatest for internal and external simultaneous initiation,and the peak pressure of the shock wave exponentially decays,fitting the calculation formula of the peak overpressure attenuation under different initiation modes,which is obtained and verified by experiment.The difference between numerical and experimental results is less than 10%,and the peak overpressure of both internal and external initiation is 56.12% higher than that of central single-point initiation.
基金supported by the Natural Sciences and Engineering Research Council of Canada through Discovery Grant 341275 (G. Grasselli) and Engage EGP 461019-13
文摘Hydraulic fracturing(HF) technique has been extensively used for the exploitation of unconventional oil and gas reservoirs. HF enhances the connectivity of less permeable oil and gas-bearing rock formations by fluid injection, which creates an interconnected fracture network and increases the hydrocarbon production. Meanwhile, microseismic(MS) monitoring is one of the most effective approaches to evaluate such stimulation process. In this paper, the combined finite-discrete element method(FDEM) is adopted to numerically simulate HF and associated MS. Several post-processing tools, including frequency-magnitude distribution(b-value), fractal dimension(D-value), and seismic events clustering,are utilized to interpret numerical results. A non-parametric clustering algorithm designed specifically for FDEM is used to reduce the mesh dependency and extract more realistic seismic information.Simulation results indicated that at the local scale, the HF process tends to propagate following the rock mass discontinuities; while at the reservoir scale, it tends to develop in the direction parallel to the maximum in-situ stress.
文摘This paper provides an overview of the developments in analytical and testing methods and experimental simulations on gas hydrate in China.In the laboratory,the analyses and experiments of gas hydrate can provide useful parameters for hydrate exploration and exploitation.In recent years,modem analytical instruments and techniques,including Laser Raman spectroscopy (Raman),X-ray diffraction (XRD),X-ray computed tomography (X-CT),scanning electron microscope (SEM),nuclear magnetic resonance (NMR) and high pressure differential scanning calorimetry (DSC),were applied in the study of structure,formation mechanisms,phase equilibrium,thermal physical properties and so forth of gas hydrates.The detection technology and time-domain reflectometry (TDR)technique are integrated to the experimental devices to study the physical parameters of gas hydrates,such as the acoustics,resistivity,thermal,and mechanical properties.It is believed that the various analytical techniques together with the experimental simulations from large-scale to micro-scale on gas hydrate will play a significant role and provide a powerful support for future gas hydrate researches.
文摘The structure and properties of molten salt solution o J Li,K|F,Cl system have been investigedby computerized simulation of molecular dynamic method.The partial RDF,the partial molarenergy of mixing and the diffusion coeffients of Li^+,K^+,F^- and Cl^- have been calculated.The results are in agreement with the experimental values.The regularities of the distributionof ions and mieroscopic holes are discussed based on the results of computerized simulation.
