The bioactive constituents found in natural products(NPs)are crucial in protein-ligand interactions and drug discovery.However,it is difficult to identify ligand molecules from complex NPs that specifically bind to ta...The bioactive constituents found in natural products(NPs)are crucial in protein-ligand interactions and drug discovery.However,it is difficult to identify ligand molecules from complex NPs that specifically bind to target protein,which often requires time-consuming and labor-intensive processes such as isolation and enrichment.To address this issue,in this study we developed a method that combines ultra-high performance liquid chromatography-electrospray ionization-mass spectrometry(UHPLCESI-MS)with molecular dynamics(MD)simulation to identify and observe,rapidly and efficiently,the bioactive components in NPs that bind to specific protein target.In this method,a specific protein target was introduced online using a three-way valve to form a protein-ligand complex.The complex was then detected in real time using high-resolution MS to identify potential ligands.Based on our method,only 10 molecules from green tea(a representative natural product),including the commonly reported epigallocatechin gallate(EGCG)and epicatechin gallate(ECG),as well as the previously unreported eepicatechin(4β→8)-epigallocatechin 3-O-gallate(EC-EGCG)and eepiafzelechin 3-O-gallate-(4β→8)-epigallocatechin 3-O-gallate(EFG-EGCG),were screened out,which could form complexes with Aβ_(1-42)(a representative protein target),and could be potential ligands of Aβ_(1-42).Among of them,EC-EGCG demonstrated the highest binding free energy with Aβ_(1-42)(−68.54±3.82 kcal/mol).On the other side,even though the caffeine had the highest signal among green tea extracts,it was not observed to form a complex with Aβ_(1-42).Compared to other methods such as affinity selection mass spectrometry(ASMS)and native MS,our method is easy to operate and interpret the data.Undoubtedly,it provides a new methodology for potential drug discovery in NPs,and will accelerate the research on screening ligands for specific proteins from complex NPs.展开更多
The fluid of casting process is a typical kind of multi-phase flow. Actually, many casting phenomena have close relationship with the multi-phase flow, such as molten metal filling process, air entrapment, slag moveme...The fluid of casting process is a typical kind of multi-phase flow. Actually, many casting phenomena have close relationship with the multi-phase flow, such as molten metal filling process, air entrapment, slag movement, venting process of die casting, gas escaping of lost foam casting and so on. Obviously, in order to analyze these phenomena accurately, numerical simulation of the multi-phase fluid is necessary. Unfortunately, so far, most of the commercial casting simulation systems do not have the ability of multi-phase flow modeling due to the difficulty in the multi-phase flow calculation. In the paper, Finite Different Method (FDM) technique was adopt to solve the multi-phase fluid model. And a simple object of the muiti-phase fluid was analyzed to obtain the fluid rates of the liquid phase and the entrapped air phase.展开更多
Based on a lattice Boltzmann method and general principles of porous flow, a numerical technique is presented for analysing the separation of multi-phase immiscible fluids in porous media. The total body force acting ...Based on a lattice Boltzmann method and general principles of porous flow, a numerical technique is presented for analysing the separation of multi-phase immiscible fluids in porous media. The total body force acting on fluid particles is modified by axiding relative permeability in Nithiarasu＇s expression with an axiditional surface tension term. As a test of this model, we simulate the phase separation for the case of two immiscible fluids. The numerical results show that the two coupling relative permeability coefficients K12 and K21 have the same magnitude, so the linear flux-forcing relationships satisfy Onsager reciprocity. Phase separation phenomenon is shown with the time evolution of density distribution and bears a strong similarity to the results obtained from other numerical models and the flows in sands. At the same time, the dynamical rules in this model are local, therefore it can be run on massively parallel computers with well computational efficiency.展开更多
A mild gasification process has been implemented to provide an alternative form of clean coal technology called the Integrated Mild Gasification Combined Cycle (IMGCC), which can be utilized to build a new, highly eff...A mild gasification process has been implemented to provide an alternative form of clean coal technology called the Integrated Mild Gasification Combined Cycle (IMGCC), which can be utilized to build a new, highly efficient, and compact power plant or to retrofit an existing coal-fired power plant in order to achieve lower emissions and significantly improved thermal efficiency. The core technology of the mild gasification power plant lies on the design of a compact and effective mild gasifier that can produce synthesis gases with high energy volatiles through a hybrid system: utilizing the features of both entrained-flow and fluidized bed gasifiers. To aid in the design of the mild gasifier, a computational model has been implemented to investigate the thermal-flow and gasification process inside this mild gasifier using the commercial CFD (Computational Fluid Dynamics) solver ANSYS/FLUENT. The Eulerian-Eulerian method is employed to model both the primary phase (air) and the secondary phase (coal particles). However, the Eulerian-Eulerian model used in the software does not facilitate any built-in devolatilization model. The objective of this study is therefore to implement a devolatilization model (along with demoisturization) and incorporate it into the existing code. The Navier-Stokes equations and seven species transport equations are solved with three heterogeneous (gas-solid) and two homogeneous (gas-gas) global gasification reactions. Implementation of the complete model starts from adding demoisturization first, then devolatilization, and then adding one chemical equation at a time until finally all reactions are included in the multiphase flow. The result shows that the demoisturization and devolatilization models are successfully incorporated and a large amount of volatiles are preserved as high-energy fuels in the syngas stream without being further cracked or reacted into lighter gases. The overall results are encouraging but require future experimental data for verification.展开更多
The efficiency of particle screening was studied over a range of vibrational parameters including amplitude, frequency and vibrational direction. The Discrete Element Method (DEM) was used to simulate the screening pr...The efficiency of particle screening was studied over a range of vibrational parameters including amplitude, frequency and vibrational direction. The Discrete Element Method (DEM) was used to simulate the screening process. A functional relationship between efficiency and the parameters, both singly and combined, is established. The function is a complicated exponential. Optimal amplitude and frequency values are smaller for particles near the mesh and larger for other particles. The optimum vibration angle is 45° for nearly all kinds of particles. A transverse velocity, V⊥, was defined and V⊥=0.2 m/s was identified to be the most efficient operating point by both simulation and experimental observation. Comparison of these results with those reported by others is included.展开更多
The discrete element method(DEM) has been widely used to simulate microscopic interactions between particles.Screening is a deeply complicated process when considering the law of motion for the particles,themselves.In...The discrete element method(DEM) has been widely used to simulate microscopic interactions between particles.Screening is a deeply complicated process when considering the law of motion for the particles,themselves.In this paper,a numerical model for the study of a particle screening process using the DEM is presented.Special attention was paid to the modeling of a vibrating screen that allows particles to pass through,or to rebound,when approaching the screen surface.Inferences concerning screen length and vibrating frequency as they relate to screening efficiency were studied.The conclusions were:three-dimensional simulation of screening efficiency along the screen length follows an exponential distribution;when the sieve vibrates over a certain frequency range the screening efficiency is stable;and,higher vibration frequencies can improve the handling capacity of the screening machine.展开更多
A new concept of banana vibrating screen which has the same effect as traditional banana vibrating screen in a new way was put forward.The dynamic model of vibrating screen was established and its working principle wa...A new concept of banana vibrating screen which has the same effect as traditional banana vibrating screen in a new way was put forward.The dynamic model of vibrating screen was established and its working principle was analyzed when the action line of the exciting force did not act through the centroid of screen box.Moreover,the dynamic differential equations of centroid and screen surface were obtained.The motions of centroid and screen surface were simulated with actual parameters of the design example in Matlab/Simulink.The results show that not only the amplitude has a significant decrease from 9.38 to 4.10 mm,but also the throwing index and vibrating direction angle have a significant decrease from 10.49 to 4.59,and from 58.10° to 33.29°,respectively,along the screen surface,which indicates that motion characteristics of vibrating screen are consistent with those of traditional banana vibrating screen only by means of a single angle of screen surface.What's more,such banana vibrating screen of variable linear trajectory with greater processing capacity could be obtained by adjusting the relative position of force center and the centroid of screen box properly.展开更多
A mathematical study of particle flow on a banana screen deck using the discrete element method (DEM) was presented in this paper. The motion characteristics and penetrating mechanisms of particles on the screen deck ...A mathematical study of particle flow on a banana screen deck using the discrete element method (DEM) was presented in this paper. The motion characteristics and penetrating mechanisms of particles on the screen deck were studied. Effects of geometric parameters of screen deck on banana screening process were also investigated. The results show that when the values of inclination of discharge and increment of screen deck inclination are 10° and 5° respectively, the banana screening process get a good screening performance in the simulation. The relationship between screen deck length and screening efficiency was further confirmed. The conclusion that the screening efficiency will not significantly increase when the deck length L≥430 mm (L/B ≥ 3.5) was obtained, which can provide theoretical basis for the optimization of banana screen.展开更多
Screening is an important process in mineral industry. In this paper, a study has been made to simulate the screening process based on a high-performance MATLAB/Simulink software, with an example of simulating the sie...Screening is an important process in mineral industry. In this paper, a study has been made to simulate the screening process based on a high-performance MATLAB/Simulink software, with an example of simulating the sieving process of a vibrating screen. A simulation model of the sieving process with a vibrating screen （SMSPVS） was proposed, using correlative mathematical models and Simulink blocks. The results show that the simulation data was very close to the actual data, The minimum errors of size distribution of oversize and undersize are 0.65% and 0.20%, resoectivelv. The sieving orocess can be accurately simulated by the SMSPVS.展开更多
By ANSYS, dynamic simulation analysis of rubber spring supporting equipment used in vibrating screen was made. The modal frequency, mode, and harmonic displacement under working frequency were obtained. Variation of r...By ANSYS, dynamic simulation analysis of rubber spring supporting equipment used in vibrating screen was made. The modal frequency, mode, and harmonic displacement under working frequency were obtained. Variation of rubber spring supporting equipment＇s dynamic performance was discussed first, which is under the condition of existing spring stiffness difference and exciting force bias. Also, the quantitative calculation formulas were given. The results indicate that the performance of vibrating screen is closely related with rubber spring supporting equipment＇s dynamic performance. Differences of springs＇ stiffness coefficients reduce the modal frequency reduced, decrease the dynamic stiffness, and increase vibration displacement. Exciting force bias induces a larger lateral displacement. When rubber springs＇ stiffness coefficients exist, differences and lateral force accounts for 5% in total exciting force; rubber spring supporting equipment＇s side swing is larger than 1 mm, exceeding the side swing limit.展开更多
The capture of CO_(2)from CO_(2)/H_(2)gas mixtures in syngas is a crucial issue for hydrogen production from steam methane reforming in industry,as the presence of CO_(2)directly affects the purity of H_(2).A combinat...The capture of CO_(2)from CO_(2)/H_(2)gas mixtures in syngas is a crucial issue for hydrogen production from steam methane reforming in industry,as the presence of CO_(2)directly affects the purity of H_(2).A combination of a high-throughput screening method and grand canonical Monte Carlo simulation was utilized to evaluate and screen 1725 metal–organic frameworks(MOFs)in detail as a means of determining their adsorption performance for CO_(2)/H_(2)gas mixtures.The adsorption and separation performance of double-linker MOFs was comprehensively evaluated using eight evaluation indicators,namely,the largest cavity diameter,accessible surface area,pore occupied accessible volume,porosity,adsorption selectivity,working capacity,adsorbent performance score and percent regeneration.Six optimal performance frameworks were screened to further study their single-component adsorption and binary competitive adsorption of CO_(2)/H_(2)respectively.The CO_(2)adsorption selectivity at different CO_(2)/H_(2)feed ratios was also evaluated,which indicated their excellent adsorption and separation performance.The microscopic adsorption mechanisms for CO_(2)and H_(2)at the molecular level were investigated by analyzing the radial distribution function and density distribution.This study may provide directional guidance and reference for subsequent experiments on the adsorption and separation of CO_(2)/H_(2).展开更多
In this paper, we build up a three-dimensional model for CO2 storage in the deep reservoir. And this paper gives the mathematical formalism of combined geochemical and multi-phase flow. The results give us the informa...In this paper, we build up a three-dimensional model for CO2 storage in the deep reservoir. And this paper gives the mathematical formalism of combined geochemical and multi-phase flow. The results give us the information about geochemical changing caused by CO2 injection into aqueous, the dissolution or precipitation of reservoir minerals caused by aqueous components change, the change of water density, also the differences between this model and the simulation model without considering geochemical. The basic data for simulation is from York Reservoir.展开更多
Well completions are generally used to connect a reservoir to the surface so that fluids can be produced from orinjected into it. With these systems, pipe flows are typically established in the horizontal sections of ...Well completions are generally used to connect a reservoir to the surface so that fluids can be produced from orinjected into it. With these systems, pipe flows are typically established in the horizontal sections of slotted screencompletions and inflow control device (ICD) completions;moreover, an annular flow exists in the region betweenthe pipe and the borehole wall. On the basis of the principles of mass and momentum conservation, in the presentstudy, a coupling model considering the variable mass flow of the central tubing, the variable mass flow of theannular tubing and the reservoir seepage is implemented to simulate the wellbore–annulus–reservoir behaviorin the horizontal section of slotted-screen and ICD completions. In earlier models, only the central tubing variablemass flow and reservoir seepage flow were considered. The present results show that the closer the heel end, thegreater is the flow per unit length in the central tubing from the annulus. When external casing packers are notconsidered, the predicted production rate of the slotted screen completion, which is obtained using the variablemass flow model not taking into account the annulus flow, is 9.51% higher than the rate obtained using the (complete) model with annulus flow. In addition, the incomplete model forecasts the production of ICD completion ata 70.98% higher rate. Both models show that the pressure profile and flow profile of the borehole wall are relatively uniform in the wellbore–annulus–reservoir in horizontal wells.展开更多
The deformation and micro-voids formation mechanisms in ferrite / bainite（ F / B） multi-phase steel with the volume fraction of bainite less than 50% were studied by numerical simulation and experimental observation...The deformation and micro-voids formation mechanisms in ferrite / bainite（ F / B） multi-phase steel with the volume fraction of bainite less than 50% were studied by numerical simulation and experimental observation. The results show that the micro-strain concentrates at the soft / hard phase（ F / B） interface in the multi-phase steel,which should be correlated with the mechanism of incoordinate deformation. During the necking of the steel,the micro-voids initially form around the F / B interface,which also form in ferrite and bainite with the severe strain. The micro-voids in bainite are more dense and finer than those in ferrite. The failure mechanism of bainite is the coalescence of micro-voids,and the failure mechanism of ferrite is the growth and tearing of micro-voids. Due to the different failure mechanisms of ferrite and bainite,a suitable part of soft phase would be beneficial to the capability of anti-failure of F / B multi-phase steel during the ductile fracture.展开更多
In order to overcome the defects of air-agitated seed precipitation, such as scaring, liquid short-(circuiting,) the three-dimension flow fields with different structure are numerically simulated by computational flui...In order to overcome the defects of air-agitated seed precipitation, such as scaring, liquid short-(circuiting,) the three-dimension flow fields with different structure are numerically simulated by computational fluid dynamics software. Euler/Euler approach was used to study the effects of structure on the flow field in the tank. Multi-fluid model, body-fitted coordinates and multi-block gird were adopted in the simulation. The simulating results are well consonant with the practical situations. The flow field is improved obviously when the flow velocity increases from (0.089m/s) to 0.1920.300m/s at the bottom of the optimized tank and therefore the scaring is reduced greatly in the industrial production. With a gathering sill, the problem of short-circuiting, which always appeares in the upper of the tank, can be solved very well.展开更多
A multi-phase field model is established to simulate the growth competition and evolution behavior between seaweed and columnar dendrites during directional solidification.According to the effects of surface tension a...A multi-phase field model is established to simulate the growth competition and evolution behavior between seaweed and columnar dendrites during directional solidification.According to the effects of surface tension and interfacial energy,we quantitatively analyze the influences of factors such as inclination angles,pulling velocity,and anisotropic strength on twin growth.The results demonstrate that the pulling velocity and anisotropic strength have an important influence on the morphology and evolution of the seaweed and dendritic growth.The low pulling velocity and anisotropic strength are both key parameters for maintaining the stable morphology of seaweed during competitive growth in a bicrystal,showing that the lateral branching behavior is the root of the dendrites that can ultimately dominate the growth.And it is clarified that the lateral branching behavior and lateral blocking are the root causes of the final dominant growth of dendrites.With the increase of anisotropy strength,the seaweed is eliminated fastest in case 1,the seaweed is transformed into degenerate dendritic morphology,and eliminates the seaweed by promoting the generation and lateral growth of the lateral branches of the dendrites.The increase of pulling velocity is to increase the undercooling of favorable oriented grain and accelerate the growth rate of dendrites,thus producing more new primary dendrites for lateral expansion and accelerating the elimination rate of unfavorable oriented grain.展开更多
A new continuous multi-phase transformation field model was established for liquid-solid-eutectoid transformation. Taking Fe-C alloy as an example, the model was used to simulate the evolution of the micro-morphology ...A new continuous multi-phase transformation field model was established for liquid-solid-eutectoid transformation. Taking Fe-C alloy as an example, the model was used to simulate the evolution of the micro-morphology of the liquid-solid phase transition, and the effects of temperature, solute and free energy on the nucleation of pearlite after the liquid-solid phase transition were analyzed. The micro-morphology of pearlite was simulated. The simulation results show that the austenite structure has hereditary effect on the pearlite, the morphology of pearlite structure was similar to that of the parent austenite. The eutectoid structure at the front of pearlite grows toward the interior of austenite grains in a bifurcation manner and in the spherical coronal shape. In addition, the growth rate of pearlite was related to the shape of concave-convex interface at the nucleation site, and the growth rate at the convex interface was faster than that at the concave interface.展开更多
Screening was widely used in many sectors of industry. However, it is rather incomplete to the cognition of the sieving process for us due to the daedal separation process involving interactions of thousands of partic...Screening was widely used in many sectors of industry. However, it is rather incomplete to the cognition of the sieving process for us due to the daedal separation process involving interactions of thousands of particulates. To address this problem, two dimensional numerical simulation of batch sieving process was performed by adopting advanced discrete element method （DEM）, which is one of the highly nonlinear digitized dynamic simulative methods and can be used to reveal the quantitative change from particle dimension level. DEM simulation results show that the jam phenomena of sieve-plate apertures of the ＂blinding particles＂ in the screen feed can be demonstrated vividly and results also reveal that the velocity of particle moving on the screen plate will vary along with the screen length. This conclusion will be helpful to the design and operation of screen.展开更多
Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is...Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.展开更多
基金supported by the National Key R&D Program of China(No.2018YFA0800900).
文摘The bioactive constituents found in natural products(NPs)are crucial in protein-ligand interactions and drug discovery.However,it is difficult to identify ligand molecules from complex NPs that specifically bind to target protein,which often requires time-consuming and labor-intensive processes such as isolation and enrichment.To address this issue,in this study we developed a method that combines ultra-high performance liquid chromatography-electrospray ionization-mass spectrometry(UHPLCESI-MS)with molecular dynamics(MD)simulation to identify and observe,rapidly and efficiently,the bioactive components in NPs that bind to specific protein target.In this method,a specific protein target was introduced online using a three-way valve to form a protein-ligand complex.The complex was then detected in real time using high-resolution MS to identify potential ligands.Based on our method,only 10 molecules from green tea(a representative natural product),including the commonly reported epigallocatechin gallate(EGCG)and epicatechin gallate(ECG),as well as the previously unreported eepicatechin(4β→8)-epigallocatechin 3-O-gallate(EC-EGCG)and eepiafzelechin 3-O-gallate-(4β→8)-epigallocatechin 3-O-gallate(EFG-EGCG),were screened out,which could form complexes with Aβ_(1-42)(a representative protein target),and could be potential ligands of Aβ_(1-42).Among of them,EC-EGCG demonstrated the highest binding free energy with Aβ_(1-42)(−68.54±3.82 kcal/mol).On the other side,even though the caffeine had the highest signal among green tea extracts,it was not observed to form a complex with Aβ_(1-42).Compared to other methods such as affinity selection mass spectrometry(ASMS)and native MS,our method is easy to operate and interpret the data.Undoubtedly,it provides a new methodology for potential drug discovery in NPs,and will accelerate the research on screening ligands for specific proteins from complex NPs.
文摘The fluid of casting process is a typical kind of multi-phase flow. Actually, many casting phenomena have close relationship with the multi-phase flow, such as molten metal filling process, air entrapment, slag movement, venting process of die casting, gas escaping of lost foam casting and so on. Obviously, in order to analyze these phenomena accurately, numerical simulation of the multi-phase fluid is necessary. Unfortunately, so far, most of the commercial casting simulation systems do not have the ability of multi-phase flow modeling due to the difficulty in the multi-phase flow calculation. In the paper, Finite Different Method (FDM) technique was adopt to solve the multi-phase fluid model. And a simple object of the muiti-phase fluid was analyzed to obtain the fluid rates of the liquid phase and the entrapped air phase.
基金Project supported by the National Natural Science Foundation of China （Grant No 10302018）, the Research Grants Council of the Government of the HKSAR, China （Grant No PolyU5172/020）, and the Natural Science Foundation of Zhejiang Province, China （Grant No M103082）.
文摘Based on a lattice Boltzmann method and general principles of porous flow, a numerical technique is presented for analysing the separation of multi-phase immiscible fluids in porous media. The total body force acting on fluid particles is modified by axiding relative permeability in Nithiarasu＇s expression with an axiditional surface tension term. As a test of this model, we simulate the phase separation for the case of two immiscible fluids. The numerical results show that the two coupling relative permeability coefficients K12 and K21 have the same magnitude, so the linear flux-forcing relationships satisfy Onsager reciprocity. Phase separation phenomenon is shown with the time evolution of density distribution and bears a strong similarity to the results obtained from other numerical models and the flows in sands. At the same time, the dynamical rules in this model are local, therefore it can be run on massively parallel computers with well computational efficiency.
文摘A mild gasification process has been implemented to provide an alternative form of clean coal technology called the Integrated Mild Gasification Combined Cycle (IMGCC), which can be utilized to build a new, highly efficient, and compact power plant or to retrofit an existing coal-fired power plant in order to achieve lower emissions and significantly improved thermal efficiency. The core technology of the mild gasification power plant lies on the design of a compact and effective mild gasifier that can produce synthesis gases with high energy volatiles through a hybrid system: utilizing the features of both entrained-flow and fluidized bed gasifiers. To aid in the design of the mild gasifier, a computational model has been implemented to investigate the thermal-flow and gasification process inside this mild gasifier using the commercial CFD (Computational Fluid Dynamics) solver ANSYS/FLUENT. The Eulerian-Eulerian method is employed to model both the primary phase (air) and the secondary phase (coal particles). However, the Eulerian-Eulerian model used in the software does not facilitate any built-in devolatilization model. The objective of this study is therefore to implement a devolatilization model (along with demoisturization) and incorporate it into the existing code. The Navier-Stokes equations and seven species transport equations are solved with three heterogeneous (gas-solid) and two homogeneous (gas-gas) global gasification reactions. Implementation of the complete model starts from adding demoisturization first, then devolatilization, and then adding one chemical equation at a time until finally all reactions are included in the multiphase flow. The result shows that the demoisturization and devolatilization models are successfully incorporated and a large amount of volatiles are preserved as high-energy fuels in the syngas stream without being further cracked or reacted into lighter gases. The overall results are encouraging but require future experimental data for verification.
基金the Special Topic of Key Science and Technology of Fujian Province Fund (No.2006HZ0002-2)
文摘The efficiency of particle screening was studied over a range of vibrational parameters including amplitude, frequency and vibrational direction. The Discrete Element Method (DEM) was used to simulate the screening process. A functional relationship between efficiency and the parameters, both singly and combined, is established. The function is a complicated exponential. Optimal amplitude and frequency values are smaller for particles near the mesh and larger for other particles. The optimum vibration angle is 45° for nearly all kinds of particles. A transverse velocity, V⊥, was defined and V⊥=0.2 m/s was identified to be the most efficient operating point by both simulation and experimental observation. Comparison of these results with those reported by others is included.
基金Project 2006HZ0002-2 supported by the Special Topic Fund of Key Science and Technology of Fujian Province
文摘The discrete element method(DEM) has been widely used to simulate microscopic interactions between particles.Screening is a deeply complicated process when considering the law of motion for the particles,themselves.In this paper,a numerical model for the study of a particle screening process using the DEM is presented.Special attention was paid to the modeling of a vibrating screen that allows particles to pass through,or to rebound,when approaching the screen surface.Inferences concerning screen length and vibrating frequency as they relate to screening efficiency were studied.The conclusions were:three-dimensional simulation of screening efficiency along the screen length follows an exponential distribution;when the sieve vibrates over a certain frequency range the screening efficiency is stable;and,higher vibration frequencies can improve the handling capacity of the screening machine.
基金Projects(50574091, 50774084) supported by the National Natural Science Foundation of ChinaProject(50921001) supported by the Innovative Research Group Science Foundation,ChinaProject supported by Jiangsu Scientific Researching Fund Project ("333" Project),China
文摘A new concept of banana vibrating screen which has the same effect as traditional banana vibrating screen in a new way was put forward.The dynamic model of vibrating screen was established and its working principle was analyzed when the action line of the exciting force did not act through the centroid of screen box.Moreover,the dynamic differential equations of centroid and screen surface were obtained.The motions of centroid and screen surface were simulated with actual parameters of the design example in Matlab/Simulink.The results show that not only the amplitude has a significant decrease from 9.38 to 4.10 mm,but also the throwing index and vibrating direction angle have a significant decrease from 10.49 to 4.59,and from 58.10° to 33.29°,respectively,along the screen surface,which indicates that motion characteristics of vibrating screen are consistent with those of traditional banana vibrating screen only by means of a single angle of screen surface.What's more,such banana vibrating screen of variable linear trajectory with greater processing capacity could be obtained by adjusting the relative position of force center and the centroid of screen box properly.
基金financial support from the National Natural Science Foundation of China (No. 51204181)the Research Fund for the Doctoral Program of Higher Education of China (No. 20110095120004)+2 种基金the Priority Academic Program Development of Jiangsu Higher Education Institutionsthe Fundamental Research Funds for the Central Universities (Nos. 2011QNA10 and 2010QNB17)the China Postdoctoral Science Foundation (No. 20110491485)
文摘A mathematical study of particle flow on a banana screen deck using the discrete element method (DEM) was presented in this paper. The motion characteristics and penetrating mechanisms of particles on the screen deck were studied. Effects of geometric parameters of screen deck on banana screening process were also investigated. The results show that when the values of inclination of discharge and increment of screen deck inclination are 10° and 5° respectively, the banana screening process get a good screening performance in the simulation. The relationship between screen deck length and screening efficiency was further confirmed. The conclusion that the screening efficiency will not significantly increase when the deck length L≥430 mm (L/B ≥ 3.5) was obtained, which can provide theoretical basis for the optimization of banana screen.
文摘Screening is an important process in mineral industry. In this paper, a study has been made to simulate the screening process based on a high-performance MATLAB/Simulink software, with an example of simulating the sieving process of a vibrating screen. A simulation model of the sieving process with a vibrating screen （SMSPVS） was proposed, using correlative mathematical models and Simulink blocks. The results show that the simulation data was very close to the actual data, The minimum errors of size distribution of oversize and undersize are 0.65% and 0.20%, resoectivelv. The sieving orocess can be accurately simulated by the SMSPVS.
文摘By ANSYS, dynamic simulation analysis of rubber spring supporting equipment used in vibrating screen was made. The modal frequency, mode, and harmonic displacement under working frequency were obtained. Variation of rubber spring supporting equipment＇s dynamic performance was discussed first, which is under the condition of existing spring stiffness difference and exciting force bias. Also, the quantitative calculation formulas were given. The results indicate that the performance of vibrating screen is closely related with rubber spring supporting equipment＇s dynamic performance. Differences of springs＇ stiffness coefficients reduce the modal frequency reduced, decrease the dynamic stiffness, and increase vibration displacement. Exciting force bias induces a larger lateral displacement. When rubber springs＇ stiffness coefficients exist, differences and lateral force accounts for 5% in total exciting force; rubber spring supporting equipment＇s side swing is larger than 1 mm, exceeding the side swing limit.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304079,11404094,and 11504088)Science and Technology Research Project of Henan Science and Technology Department(Grant No.182102410076)。
文摘The capture of CO_(2)from CO_(2)/H_(2)gas mixtures in syngas is a crucial issue for hydrogen production from steam methane reforming in industry,as the presence of CO_(2)directly affects the purity of H_(2).A combination of a high-throughput screening method and grand canonical Monte Carlo simulation was utilized to evaluate and screen 1725 metal–organic frameworks(MOFs)in detail as a means of determining their adsorption performance for CO_(2)/H_(2)gas mixtures.The adsorption and separation performance of double-linker MOFs was comprehensively evaluated using eight evaluation indicators,namely,the largest cavity diameter,accessible surface area,pore occupied accessible volume,porosity,adsorption selectivity,working capacity,adsorbent performance score and percent regeneration.Six optimal performance frameworks were screened to further study their single-component adsorption and binary competitive adsorption of CO_(2)/H_(2)respectively.The CO_(2)adsorption selectivity at different CO_(2)/H_(2)feed ratios was also evaluated,which indicated their excellent adsorption and separation performance.The microscopic adsorption mechanisms for CO_(2)and H_(2)at the molecular level were investigated by analyzing the radial distribution function and density distribution.This study may provide directional guidance and reference for subsequent experiments on the adsorption and separation of CO_(2)/H_(2).
基金国防科技重点实验室基金项目（51447070104252502） The author would like to thanks Academician Lu Jian-xun and Profs Yi Xue-qin and Song Dong-an for their useful help and suggestions.
基金Supported by the National Natural Science Foundation of China （50904073） and CNPC Innovation Foundation （2008D-5006-02-06）.
文摘In this paper, we build up a three-dimensional model for CO2 storage in the deep reservoir. And this paper gives the mathematical formalism of combined geochemical and multi-phase flow. The results give us the information about geochemical changing caused by CO2 injection into aqueous, the dissolution or precipitation of reservoir minerals caused by aqueous components change, the change of water density, also the differences between this model and the simulation model without considering geochemical. The basic data for simulation is from York Reservoir.
基金the Scientific Research and Technological Development Project of CNPC(2019D-4413).
文摘Well completions are generally used to connect a reservoir to the surface so that fluids can be produced from orinjected into it. With these systems, pipe flows are typically established in the horizontal sections of slotted screencompletions and inflow control device (ICD) completions;moreover, an annular flow exists in the region betweenthe pipe and the borehole wall. On the basis of the principles of mass and momentum conservation, in the presentstudy, a coupling model considering the variable mass flow of the central tubing, the variable mass flow of theannular tubing and the reservoir seepage is implemented to simulate the wellbore–annulus–reservoir behaviorin the horizontal section of slotted-screen and ICD completions. In earlier models, only the central tubing variablemass flow and reservoir seepage flow were considered. The present results show that the closer the heel end, thegreater is the flow per unit length in the central tubing from the annulus. When external casing packers are notconsidered, the predicted production rate of the slotted screen completion, which is obtained using the variablemass flow model not taking into account the annulus flow, is 9.51% higher than the rate obtained using the (complete) model with annulus flow. In addition, the incomplete model forecasts the production of ICD completion ata 70.98% higher rate. Both models show that the pressure profile and flow profile of the borehole wall are relatively uniform in the wellbore–annulus–reservoir in horizontal wells.
基金Item Sponsored by National Basic Research Program of China(2010CB630801)
文摘The deformation and micro-voids formation mechanisms in ferrite / bainite（ F / B） multi-phase steel with the volume fraction of bainite less than 50% were studied by numerical simulation and experimental observation. The results show that the micro-strain concentrates at the soft / hard phase（ F / B） interface in the multi-phase steel,which should be correlated with the mechanism of incoordinate deformation. During the necking of the steel,the micro-voids initially form around the F / B interface,which also form in ferrite and bainite with the severe strain. The micro-voids in bainite are more dense and finer than those in ferrite. The failure mechanism of bainite is the coalescence of micro-voids,and the failure mechanism of ferrite is the growth and tearing of micro-voids. Due to the different failure mechanisms of ferrite and bainite,a suitable part of soft phase would be beneficial to the capability of anti-failure of F / B multi-phase steel during the ductile fracture.
基金Project(030620) supported by the Dissertation Innovation Fund of Central South University
文摘In order to overcome the defects of air-agitated seed precipitation, such as scaring, liquid short-(circuiting,) the three-dimension flow fields with different structure are numerically simulated by computational fluid dynamics software. Euler/Euler approach was used to study the effects of structure on the flow field in the tank. Multi-fluid model, body-fitted coordinates and multi-block gird were adopted in the simulation. The simulating results are well consonant with the practical situations. The flow field is improved obviously when the flow velocity increases from (0.089m/s) to 0.1920.300m/s at the bottom of the optimized tank and therefore the scaring is reduced greatly in the industrial production. With a gathering sill, the problem of short-circuiting, which always appeares in the upper of the tank, can be solved very well.
基金supported by the National Natural Science Foundation of China(Grant Nos.52161002,51661020,and 11364024)the Postdoctoral Science Foundation of China(Grant No.2014M560371)the Funds for Distinguished Young Scientists of Lanzhou University of Technology,China(Grant No.J201304)。
文摘A multi-phase field model is established to simulate the growth competition and evolution behavior between seaweed and columnar dendrites during directional solidification.According to the effects of surface tension and interfacial energy,we quantitatively analyze the influences of factors such as inclination angles,pulling velocity,and anisotropic strength on twin growth.The results demonstrate that the pulling velocity and anisotropic strength have an important influence on the morphology and evolution of the seaweed and dendritic growth.The low pulling velocity and anisotropic strength are both key parameters for maintaining the stable morphology of seaweed during competitive growth in a bicrystal,showing that the lateral branching behavior is the root of the dendrites that can ultimately dominate the growth.And it is clarified that the lateral branching behavior and lateral blocking are the root causes of the final dominant growth of dendrites.With the increase of anisotropy strength,the seaweed is eliminated fastest in case 1,the seaweed is transformed into degenerate dendritic morphology,and eliminates the seaweed by promoting the generation and lateral growth of the lateral branches of the dendrites.The increase of pulling velocity is to increase the undercooling of favorable oriented grain and accelerate the growth rate of dendrites,thus producing more new primary dendrites for lateral expansion and accelerating the elimination rate of unfavorable oriented grain.
基金This work was financially supported by the National Natural Science Foundation of China(Grant Nos.:11504149,51661020)thc Natural Scicnce Toundation of Gansu Province of China(Grant No:18JR3RA147).
文摘A new continuous multi-phase transformation field model was established for liquid-solid-eutectoid transformation. Taking Fe-C alloy as an example, the model was used to simulate the evolution of the micro-morphology of the liquid-solid phase transition, and the effects of temperature, solute and free energy on the nucleation of pearlite after the liquid-solid phase transition were analyzed. The micro-morphology of pearlite was simulated. The simulation results show that the austenite structure has hereditary effect on the pearlite, the morphology of pearlite structure was similar to that of the parent austenite. The eutectoid structure at the front of pearlite grows toward the interior of austenite grains in a bifurcation manner and in the spherical coronal shape. In addition, the growth rate of pearlite was related to the shape of concave-convex interface at the nucleation site, and the growth rate at the convex interface was faster than that at the concave interface.
基金Supported by National Outstanding Youth Scientific Fund(50025411)Universities Doctor Point the Scientific Research Foundation Sustentation Program(20030290015)
文摘Screening was widely used in many sectors of industry. However, it is rather incomplete to the cognition of the sieving process for us due to the daedal separation process involving interactions of thousands of particulates. To address this problem, two dimensional numerical simulation of batch sieving process was performed by adopting advanced discrete element method （DEM）, which is one of the highly nonlinear digitized dynamic simulative methods and can be used to reveal the quantitative change from particle dimension level. DEM simulation results show that the jam phenomena of sieve-plate apertures of the ＂blinding particles＂ in the screen feed can be demonstrated vividly and results also reveal that the velocity of particle moving on the screen plate will vary along with the screen length. This conclusion will be helpful to the design and operation of screen.
基金The authors are grateful for financial support from the National Key Projects for Fundamental Research and Development of China(2021YFA1500803)the National Natural Science Foundation of China(51825205,52120105002,22102202,22088102,U22A20391)+1 种基金the DNL Cooperation Fund,CAS(DNL202016)the CAS Project for Young Scientists in Basic Research(YSBR-004).
文摘Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.
