By means of similar physical simulation, liquid metal filling flow pattern in the microscale during the centrifugal casting process was studied. It was found that, in microscale, the flow channel with the maximum cros...By means of similar physical simulation, liquid metal filling flow pattern in the microscale during the centrifugal casting process was studied. It was found that, in microscale, the flow channel with the maximum cross-sectional area was filled first, and the micro flow channels with 0.1 mm in diameter were filled when the rotational speed was increased to 964 r/min. The total fluid energy remained constant during the mould filling, and the changes of cross-sectional area only occurred in the microflow channels with 0.3 mm in diameter. Filling velocity increased with processing time, and a peak value was achieved rapidly, followed by a gentle increase as the process proceeded further. The time required to achieve the peak filling rate decreased dramatically with increase of rotational speed.展开更多
Adsorption operation is of great importance for separation and purification of semi-synthetic cephalosporin compounds in pharmaceutical industry. The adsorption dynamics of Cefoselis hydrochloride(CFH) on XR 920 C ads...Adsorption operation is of great importance for separation and purification of semi-synthetic cephalosporin compounds in pharmaceutical industry. The adsorption dynamics of Cefoselis hydrochloride(CFH) on XR 920 C adsorbent in fixed bed was predicted by the model of modified film-pore diffusion(MFPD). The intraparticle diffusion equation and mass balance equation in fixed bed are discretized into two ordinary differential equations(ODEs) using the method of orthogonal collocation which largely improves the calculation accuracy. The MFPD model parameters including the pore diffusion coefficient(Dp), external mass-transfer coefficient(kf), and the axial dispersion(DL) were estimated. The kfvalue was calculated by the Carberry equation, in which the effective diffusion coefficient Dewas fitted based on Crank Model through experimental data. Moreover, three key operating parameters(i.e., initial adsorbate concentration; flow rate of import feed, and bed height of adsorbent) and the corresponded breakthrough curves were systematically studied and optimized. Therefore,this research not only provides valuable experimental data, but also a successfully mathematical model for designing the continuous chromatographic adsorption process of CFH.展开更多
By introducing Oseen's formula to describe the viscous drag force, a more complete motion equation for a charged microparticle levitated in an electrodynamic balance (EDB) has been put forward and solved numerical...By introducing Oseen's formula to describe the viscous drag force, a more complete motion equation for a charged microparticle levitated in an electrodynamic balance (EDB) has been put forward and solved numerically by the classic Runge-Kutta method in this paper. The theoretical results have firstly demonstrated the existence of the particle oscillations and their characteristics, especially of the springpoint oscillation at large amplitude. And through the comparisons of theoretical and experimental trajectories, the adopted motion equation has proved to be able to rigorously describe the particle motion in non-Stokes region-the shape of trajectory and frequency characteristics are fairly consistent and the deviations of amplitude can usually be less than 10%.展开更多
To investigate drivers' lane-changing behavior under different information feedback strategies,a microscopic traffic simulation based on the cellular automaton model was made on the typical freeway with a regular ...To investigate drivers' lane-changing behavior under different information feedback strategies,a microscopic traffic simulation based on the cellular automaton model was made on the typical freeway with a regular lane and a high-occupancy one. A new dynamic tolling scheme in terms of the real-time traffic condition on the high-occupancy lane was further designed to enhance the whole freeway's flow throughput. The results show that the mean velocity feedback strategy is generally more efficient than the travel time feedback strategy in correctly guiding drivers' lane choice behavior. Specifically,the toll level,lane-changing rate and freeway's throughput and congestion coefficient induced by the travel time feedback strategy oscillate with larger amplitude and longer period. In addition,the dynamic tolling scheme can make the high-occupancy lane less congested and maximize the freeway's throughput when the regular-lane inflow rate is larger than 0.45.展开更多
Improved fluid dynamics can enhance the separation efficiency of flotation methods. A Computational Fluid Dynamics simulation using FLUENT was performed to model the fluid environment of a cyclonic-sta- tic micro bubb...Improved fluid dynamics can enhance the separation efficiency of flotation methods. A Computational Fluid Dynamics simulation using FLUENT was performed to model the fluid environment of a cyclonic-sta- tic micro bubble flotation column. The simulation results visually show the interior flow and illustrate mix- ing of the different flows within the apparatus. An analysis of the distribution in velocity and vorticity was used to analyze the separation mechanism and the synergism of the component parts and to strengthen the design of each unit. The conclusions are that axial back mixing and vortexes still exist in the separation unit even in the presence of packing media. The inverted cone structure near the tangential inlet (cone 1 ) within the cyclonic unit is the main reason for this. The cone 1 structure enhances swirling and focuses energy within the inner area of the cone where there are abundant bubbles. As a result slowly floating minerals are forcibly recovered and railings are effectively separated within this unit. However, cone 1 also reduces the vorticity downstream from it, which reduces the efficiency of railings separation within this part. Therefore, the design of cone 1 should be based on the principles of lessening disturbances to the column unit while strengthening the separation effect of the cyclonic unit. Also, the axial distance between the paired cyclonic structures at the bottom of the column (cone 2) and cone 1 poses tough requirements because of an interaction between separation of the middlings and railings.展开更多
The flow behavior of pressure-driven water infiltration through graphene-based slit nanopores has been studied by molecular simulation.The simulated flow rate is close to the experimental values,which demonstrates the...The flow behavior of pressure-driven water infiltration through graphene-based slit nanopores has been studied by molecular simulation.The simulated flow rate is close to the experimental values,which demonstrates the reasonability of simulation results.Water molecules can spontaneously infiltrate into the nanopores,but an external driving force is generally required to pass through the whole pores.The exit of nanopore has a large obstruction on the water effusion.The flow velocity within the graphene nanochannels does not display monotonous dependence upon the pore width,indicating that the flow is related to the microscopic structures of water confined in the nanopores.Extensive structures of confined water are characterized in order to understand the flow behavior.This simulation improves the understanding of graphene-based nanofluidics,which helps in developing a new type of membrane separation technique.展开更多
A lattice Boltzmann model of two dimensions is used to simulate the movement of a single rigid particle suspended in a pulsating flow in micro vessel The particle is as big as a red blood cell, and the micro vessel is...A lattice Boltzmann model of two dimensions is used to simulate the movement of a single rigid particle suspended in a pulsating flow in micro vessel The particle is as big as a red blood cell, and the micro vessel is four times as wide as the diameter of the particle. It is found that Segrd-Silberberg effect will not respond to the pulsation of the flow when the Reynolds number is relatively high. However, when the Reynolds number is low enough, Segrd-Silberberg effect disappears. In the steady flow, different initial position leads to different equilibrium positions. In a pulsating flow, different frequencies of pulsation also cause different equilibrium positions. Particularly, when the frequency of pulsation is closed to the human heart rate, Segrd-Silberberg effect presents again. The evolutions of velocity, rotation, and trajectory of the particle are investigated to find the dynamics of such abnormal phenomenon.展开更多
The direct synthesis of hydrogen peroxide(H_(2)O_(2))via a two‐electron oxygen reduction reaction(2e‐ORR)in acidic media has emerged as a green process for the production of this valuable chemical.However,such an ap...The direct synthesis of hydrogen peroxide(H_(2)O_(2))via a two‐electron oxygen reduction reaction(2e‐ORR)in acidic media has emerged as a green process for the production of this valuable chemical.However,such an approach employs expensive noble‐metal‐based electrocatalysts,which severely undermines its feasibility when implemented on an industrial scale.Herein,based on density functional theory computations and microkinetic modeling,we demonstrate that a novel two‐dimensional(2D)material,namely a 1T′‐MoTe_(2)monolayer,can serve as an efficient non‐precious electrocatalyst to facilitate the 2e‐ORR.The 1T′‐MoTe_(2)monolayer is a stable 2D crystal that can be easily produced through exfoliation techniques.The surface‐exposed Te sites of the 1T′‐MoTe_(2)monolayer exhibit a favorable OOH*binding energy of 4.24 eV,resulting in a rather high basal plane activity toward the 2e‐ORR.Importantly,kinetic computations indicate that the 1T'‐MoTe_(2)monolayer preferentially promotes the formation of H_(2)O_(2)over the competing four‐electron ORR step.These desirable characteristics render 1T′‐MoTe_(2)a promising candidate for catalyzing the electrochemical reduction of O_(2)to H_(2)O_(2).展开更多
The effects of surface strain and subsurface promoters, which are both important factors in heterogeneous catalysis, on catalytic selectivity and activity of Pd are examined in this study by considering the selective ...The effects of surface strain and subsurface promoters, which are both important factors in heterogeneous catalysis, on catalytic selectivity and activity of Pd are examined in this study by considering the selective hydrogenation of acetylene as an example. Combined density functional theory calculations and microkinetic modeling reveal that the selectivity and activity of the Pd catalyst for acetylene hydrogenation can both be substantially influenced by the effects of Pd lattice strain variation and subsurface carbon species formation on the adsorption properties of the reactants and products. It is found that the adsorption energies of the reactants and products are, in general, linearly scaled with the lattice strain for both pristine and subsurface carbon atom-modified Pd(111) surfaces, except for the adsorption of C_2H_2 over Pd(111)-C. The activity for ethylene formation typically corresponds to the region of strong reactants adsorption in the volcano curve; such an effect of lattice strain and the presence of subsurface promoters can improve the activity of the catalyst through the weakening of the adsorption of reactants. The activity and selectivity for Pd(111)-C are always higher than those for the pristine Pd(111) surfaces with respect to ethylene formation. Based on the results obtained, Pd-based catalysts with shrinking lattice constants are suggested as good candidates for the selective hydrogenation of acetylene. A similar approach can be used to facilitate the future design of novel heterogeneous catalysts.展开更多
A CFD simulation was carried out to investigate the mixing process in a Y-shape micromixer with the software Fluent 6.3. The definition of the "diffusion angle" is proposed to describe the molecular diffusio...A CFD simulation was carried out to investigate the mixing process in a Y-shape micromixer with the software Fluent 6.3. The definition of the "diffusion angle" is proposed to describe the molecular diffusion process associated with the flow at low Reynolds number. The linear relationship between the diffusion angle and the Peclet number(Pe) is determined by both theoretical analysis and numerical simulation. Moreover, the simulation results reveal that the diffusion angle is only related to the Peclet number whilst it is irrelevant to the changes of Re(Reynolds number) and Sc(Schmidt number). The range of Peclet number and Reynolds number for experimental measurement are also suggested as Pe≤10000 and Re≤10.展开更多
Super hydrophobic copper wafer was prepared by means of solution immersion and surface self-assembly methods. Different immersion conditions were explored for the best hydrophobic surface. Scanning electron microscopy...Super hydrophobic copper wafer was prepared by means of solution immersion and surface self-assembly methods. Different immersion conditions were explored for the best hydrophobic surface. Scanning electron microscopy (SEM), X-ray diffraction (XRD), energy dispersive spectrometer (EDS) and water contact angle measurements were used to investigate the morphologies, microstructures, chemical compositions and hydrophobicity of the produced films on copper substrates, respectively. Results show that the super hydrophobic surface is composed of micro structure of Cu 7 S 4 . The films present a high water contact angle larger than 150°, a low sliding angle less than 3°, good abrasion resistance and storage stability. The molecular dynamics simulation confirms that N-dodecyl mercaptan molecules link up with Cu 7 S 4 admirably, compared with Cu, which contributes to the stable super hydrophobic surface.展开更多
Cr_(2)O_(3) has been recognized as a key oxide component in bifunctional catalysts to produce bridging intermediate,e.g.,methanol,from syngas.By combining density functional theory calculations and microkinetic modeli...Cr_(2)O_(3) has been recognized as a key oxide component in bifunctional catalysts to produce bridging intermediate,e.g.,methanol,from syngas.By combining density functional theory calculations and microkinetic modeling,we computationally studied the surface structures and catalytic activities of bare Cr_(2)O_(3)(001)and(012)surfaces,and two reduced(012)surfaces covered with dissociative hydrogens or oxygen vacancies.The reduction of(001)surface is much more difficult than that of(012)surface.The stepwise or the concerted reaction pathways were explored for the syngas to methanol conversion,and the hydrogenation of CO or CHO is identified as rate-determining step.Microkinetic modeling reveals that(001)surface is inactive for the reaction,and the rates of both reduced(012)surfaces(25−28 s^(-1))are about five times higher than bare(012)surface(4.3 s^(-1))at 673 K.These theoretical results highlight the importance of surface reducibility on the reaction and may provide some implications on the design of individual component in bifunctional catalysis.展开更多
From the perturbation around the background spacetimes in the Gauss Bonnet gravity, we find the physical evidence that Ricci fiat AdS black holes and AdS solitons are different physical configurations and stay in diff...From the perturbation around the background spacetimes in the Gauss Bonnet gravity, we find the physical evidence that Ricci fiat AdS black holes and AdS solitons are different physical configurations and stay in different phases, this serves as a strong support to the previous mathematical and thermodynamieal arguments.展开更多
A new type of high-frequency micro-pump was designed, in which GMA (Giant Magnetostrictive Actuator) was employed to replace the traditional motor drive, owing to its significant characteristics of fast response, high...A new type of high-frequency micro-pump was designed, in which GMA (Giant Magnetostrictive Actuator) was employed to replace the traditional motor drive, owing to its significant characteristics of fast response, high accuracy, easily miniaturized and so on. Both the mathematic and simulation models of the micro-pump were built.A set of raw data was used for simulation studies.The results show that the micro-pump based on GMA has achieved the features of high-frequency response and high accuracy, theoretically displaying the performance merits of a giant magnetostrictive material (GMM) high-frequency micro-pump.展开更多
This study involved investigating the sensitivity of Measures of Effectiveness (MOEs) to different simulation initialization time (7, 10, and 13 minutes); observing the trend of variation of MOEs with increasing s...This study involved investigating the sensitivity of Measures of Effectiveness (MOEs) to different simulation initialization time (7, 10, and 13 minutes); observing the trend of variation of MOEs with increasing simulation runs; and identifying the major contributors of variation in MOEs using CORSIM and SimTraffic. The results showed that (1) the MOEs of a simulated intersection approaches were indeed sensitive to initialization times; (2) the variation within MOEs reached a steady state with increased number of simulation runs, while CORSIM required at least 50 simulation runs, SimTraffic required even higher number of runs for congested approaches; (3) lane changing and gap acceptance parameters play a major role as a source of variation of MOEs (delay/vehicle) in CORSIM and SimTraffic respectively.展开更多
The problem of mathematical simulation of motion of dynamic systems characteristics and their coincidence with real experimental data which correspond to these characteristics is investigated in this paper. Mathematic...The problem of mathematical simulation of motion of dynamic systems characteristics and their coincidence with real experimental data which correspond to these characteristics is investigated in this paper. Mathematical description of process will be named as adequate mathematical description if the results of mathematical simulation by the help of this description coincide with experiment with inaccuracy of initial data. The synthesis of such description is very important at mathematical modeling and forecast of motion of real physical phenomena. The specified problem is still poorly investigated and hardly adapted to formalization. The requirements to the adequate mathematical description of dynamic system are considered for the case when mathematical description of dynamic systems is represented by linear system of the ordinary differential equations. In this paper the mathematical model of process is given a priori with inexact parameters and then the models of external loads are being determined for which the results of simulation coincide with experiment. The methods of obtaining of the steady models of external loads are suggested. The example of the adequate description construction of the main mechanical line dynamics of rolling mill is given.展开更多
The aim of the study of phase shifter on MEMS (micro-electro-mechanical systems) structures was to minimize the dimensions of the design achievement. Also, the main task was to achieve the reliability and durability...The aim of the study of phase shifter on MEMS (micro-electro-mechanical systems) structures was to minimize the dimensions of the design achievement. Also, the main task was to achieve the reliability and durability of the device. The calculation was based on the optimization technique (step by step) and the modeling of individual parts of the device, namely MEMS-keys that perform the main function--switching. The urgency of this problem is the development and study of one device as a universal, that is, automatically switches from two signals simultaneously. Designs are original and devises are the intellectual property of the authors. The program for modeling phase shifters Computer Simulation Technology Microwave Studio and its results are presented in the paper.展开更多
基金Project (51005053) supported by the National Science Foundation for Young Scientists of China
文摘By means of similar physical simulation, liquid metal filling flow pattern in the microscale during the centrifugal casting process was studied. It was found that, in microscale, the flow channel with the maximum cross-sectional area was filled first, and the micro flow channels with 0.1 mm in diameter were filled when the rotational speed was increased to 964 r/min. The total fluid energy remained constant during the mould filling, and the changes of cross-sectional area only occurred in the microflow channels with 0.3 mm in diameter. Filling velocity increased with processing time, and a peak value was achieved rapidly, followed by a gentle increase as the process proceeded further. The time required to achieve the peak filling rate decreased dramatically with increase of rotational speed.
基金Supported by the National Natural Science Foundation of China(U1407122)the Innovation Project of Jiangsu Province(CXZZ13_0451)
文摘Adsorption operation is of great importance for separation and purification of semi-synthetic cephalosporin compounds in pharmaceutical industry. The adsorption dynamics of Cefoselis hydrochloride(CFH) on XR 920 C adsorbent in fixed bed was predicted by the model of modified film-pore diffusion(MFPD). The intraparticle diffusion equation and mass balance equation in fixed bed are discretized into two ordinary differential equations(ODEs) using the method of orthogonal collocation which largely improves the calculation accuracy. The MFPD model parameters including the pore diffusion coefficient(Dp), external mass-transfer coefficient(kf), and the axial dispersion(DL) were estimated. The kfvalue was calculated by the Carberry equation, in which the effective diffusion coefficient Dewas fitted based on Crank Model through experimental data. Moreover, three key operating parameters(i.e., initial adsorbate concentration; flow rate of import feed, and bed height of adsorbent) and the corresponded breakthrough curves were systematically studied and optimized. Therefore,this research not only provides valuable experimental data, but also a successfully mathematical model for designing the continuous chromatographic adsorption process of CFH.
基金Supported by the National Natural Science Foundation of China (No. 29876022) the Doctoral Foundation of Education Ministry of China (No. 20010610027).
文摘By introducing Oseen's formula to describe the viscous drag force, a more complete motion equation for a charged microparticle levitated in an electrodynamic balance (EDB) has been put forward and solved numerically by the classic Runge-Kutta method in this paper. The theoretical results have firstly demonstrated the existence of the particle oscillations and their characteristics, especially of the springpoint oscillation at large amplitude. And through the comparisons of theoretical and experimental trajectories, the adopted motion equation has proved to be able to rigorously describe the particle motion in non-Stokes region-the shape of trajectory and frequency characteristics are fairly consistent and the deviations of amplitude can usually be less than 10%.
基金Project(70521001) supported by the National Natural Science Foundation of ChinaProject(2006CB705503) supported by the National Basic Research Program of ChinaProject supported by the Innovation Foundation of BUAA for PhD Graduates
文摘To investigate drivers' lane-changing behavior under different information feedback strategies,a microscopic traffic simulation based on the cellular automaton model was made on the typical freeway with a regular lane and a high-occupancy one. A new dynamic tolling scheme in terms of the real-time traffic condition on the high-occupancy lane was further designed to enhance the whole freeway's flow throughput. The results show that the mean velocity feedback strategy is generally more efficient than the travel time feedback strategy in correctly guiding drivers' lane choice behavior. Specifically,the toll level,lane-changing rate and freeway's throughput and congestion coefficient induced by the travel time feedback strategy oscillate with larger amplitude and longer period. In addition,the dynamic tolling scheme can make the high-occupancy lane less congested and maximize the freeway's throughput when the regular-lane inflow rate is larger than 0.45.
基金supported by the National Natural Science Foundation of China (No. 51074157)the Foundation of China University of Mining and Technology (No. 2011QNA08)
文摘Improved fluid dynamics can enhance the separation efficiency of flotation methods. A Computational Fluid Dynamics simulation using FLUENT was performed to model the fluid environment of a cyclonic-sta- tic micro bubble flotation column. The simulation results visually show the interior flow and illustrate mix- ing of the different flows within the apparatus. An analysis of the distribution in velocity and vorticity was used to analyze the separation mechanism and the synergism of the component parts and to strengthen the design of each unit. The conclusions are that axial back mixing and vortexes still exist in the separation unit even in the presence of packing media. The inverted cone structure near the tangential inlet (cone 1 ) within the cyclonic unit is the main reason for this. The cone 1 structure enhances swirling and focuses energy within the inner area of the cone where there are abundant bubbles. As a result slowly floating minerals are forcibly recovered and railings are effectively separated within this unit. However, cone 1 also reduces the vorticity downstream from it, which reduces the efficiency of railings separation within this part. Therefore, the design of cone 1 should be based on the principles of lessening disturbances to the column unit while strengthening the separation effect of the cyclonic unit. Also, the axial distance between the paired cyclonic structures at the bottom of the column (cone 2) and cone 1 poses tough requirements because of an interaction between separation of the middlings and railings.
基金Supported by the National Natural Science Foundation of China(21376116)A PAPD Project of Jiangsu Higher Education Institution
文摘The flow behavior of pressure-driven water infiltration through graphene-based slit nanopores has been studied by molecular simulation.The simulated flow rate is close to the experimental values,which demonstrates the reasonability of simulation results.Water molecules can spontaneously infiltrate into the nanopores,but an external driving force is generally required to pass through the whole pores.The exit of nanopore has a large obstruction on the water effusion.The flow velocity within the graphene nanochannels does not display monotonous dependence upon the pore width,indicating that the flow is related to the microscopic structures of water confined in the nanopores.Extensive structures of confined water are characterized in order to understand the flow behavior.This simulation improves the understanding of graphene-based nanofluidics,which helps in developing a new type of membrane separation technique.
基金Supported by the National Natural Science Foundation of China under Grant Nos.10747004,11065006,and 81060307
文摘A lattice Boltzmann model of two dimensions is used to simulate the movement of a single rigid particle suspended in a pulsating flow in micro vessel The particle is as big as a red blood cell, and the micro vessel is four times as wide as the diameter of the particle. It is found that Segrd-Silberberg effect will not respond to the pulsation of the flow when the Reynolds number is relatively high. However, when the Reynolds number is low enough, Segrd-Silberberg effect disappears. In the steady flow, different initial position leads to different equilibrium positions. In a pulsating flow, different frequencies of pulsation also cause different equilibrium positions. Particularly, when the frequency of pulsation is closed to the human heart rate, Segrd-Silberberg effect presents again. The evolutions of velocity, rotation, and trajectory of the particle are investigated to find the dynamics of such abnormal phenomenon.
文摘The direct synthesis of hydrogen peroxide(H_(2)O_(2))via a two‐electron oxygen reduction reaction(2e‐ORR)in acidic media has emerged as a green process for the production of this valuable chemical.However,such an approach employs expensive noble‐metal‐based electrocatalysts,which severely undermines its feasibility when implemented on an industrial scale.Herein,based on density functional theory computations and microkinetic modeling,we demonstrate that a novel two‐dimensional(2D)material,namely a 1T′‐MoTe_(2)monolayer,can serve as an efficient non‐precious electrocatalyst to facilitate the 2e‐ORR.The 1T′‐MoTe_(2)monolayer is a stable 2D crystal that can be easily produced through exfoliation techniques.The surface‐exposed Te sites of the 1T′‐MoTe_(2)monolayer exhibit a favorable OOH*binding energy of 4.24 eV,resulting in a rather high basal plane activity toward the 2e‐ORR.Importantly,kinetic computations indicate that the 1T'‐MoTe_(2)monolayer preferentially promotes the formation of H_(2)O_(2)over the competing four‐electron ORR step.These desirable characteristics render 1T′‐MoTe_(2)a promising candidate for catalyzing the electrochemical reduction of O_(2)to H_(2)O_(2).
基金supported by the National Natural Science Foundation of China(21603142)the Shanghai Pujiang Program(16PJ1406800)the Shanghai Young Eastern Scholar Program(QD2016049)~~
文摘The effects of surface strain and subsurface promoters, which are both important factors in heterogeneous catalysis, on catalytic selectivity and activity of Pd are examined in this study by considering the selective hydrogenation of acetylene as an example. Combined density functional theory calculations and microkinetic modeling reveal that the selectivity and activity of the Pd catalyst for acetylene hydrogenation can both be substantially influenced by the effects of Pd lattice strain variation and subsurface carbon species formation on the adsorption properties of the reactants and products. It is found that the adsorption energies of the reactants and products are, in general, linearly scaled with the lattice strain for both pristine and subsurface carbon atom-modified Pd(111) surfaces, except for the adsorption of C_2H_2 over Pd(111)-C. The activity for ethylene formation typically corresponds to the region of strong reactants adsorption in the volcano curve; such an effect of lattice strain and the presence of subsurface promoters can improve the activity of the catalyst through the weakening of the adsorption of reactants. The activity and selectivity for Pd(111)-C are always higher than those for the pristine Pd(111) surfaces with respect to ethylene formation. Based on the results obtained, Pd-based catalysts with shrinking lattice constants are suggested as good candidates for the selective hydrogenation of acetylene. A similar approach can be used to facilitate the future design of novel heterogeneous catalysts.
基金Project(51106184)supported by the National Natural Science Foundation of China
文摘A CFD simulation was carried out to investigate the mixing process in a Y-shape micromixer with the software Fluent 6.3. The definition of the "diffusion angle" is proposed to describe the molecular diffusion process associated with the flow at low Reynolds number. The linear relationship between the diffusion angle and the Peclet number(Pe) is determined by both theoretical analysis and numerical simulation. Moreover, the simulation results reveal that the diffusion angle is only related to the Peclet number whilst it is irrelevant to the changes of Re(Reynolds number) and Sc(Schmidt number). The range of Peclet number and Reynolds number for experimental measurement are also suggested as Pe≤10000 and Re≤10.
基金Supported by the Beijing Youth Fellowship Program and the Fundamental Research Funds for the Central Universities(2011YXL056)
文摘Super hydrophobic copper wafer was prepared by means of solution immersion and surface self-assembly methods. Different immersion conditions were explored for the best hydrophobic surface. Scanning electron microscopy (SEM), X-ray diffraction (XRD), energy dispersive spectrometer (EDS) and water contact angle measurements were used to investigate the morphologies, microstructures, chemical compositions and hydrophobicity of the produced films on copper substrates, respectively. Results show that the super hydrophobic surface is composed of micro structure of Cu 7 S 4 . The films present a high water contact angle larger than 150°, a low sliding angle less than 3°, good abrasion resistance and storage stability. The molecular dynamics simulation confirms that N-dodecyl mercaptan molecules link up with Cu 7 S 4 admirably, compared with Cu, which contributes to the stable super hydrophobic surface.
基金This work was supported by the National Natural Science Foundation of China(No.92045303)the China Postdoctoral Science Foundation(No.2020M681444).The computational resources from Sinopec Geophysical Research Institute are acknowledged.
文摘Cr_(2)O_(3) has been recognized as a key oxide component in bifunctional catalysts to produce bridging intermediate,e.g.,methanol,from syngas.By combining density functional theory calculations and microkinetic modeling,we computationally studied the surface structures and catalytic activities of bare Cr_(2)O_(3)(001)and(012)surfaces,and two reduced(012)surfaces covered with dissociative hydrogens or oxygen vacancies.The reduction of(001)surface is much more difficult than that of(012)surface.The stepwise or the concerted reaction pathways were explored for the syngas to methanol conversion,and the hydrogenation of CO or CHO is identified as rate-determining step.Microkinetic modeling reveals that(001)surface is inactive for the reaction,and the rates of both reduced(012)surfaces(25−28 s^(-1))are about five times higher than bare(012)surface(4.3 s^(-1))at 673 K.These theoretical results highlight the importance of surface reducibility on the reaction and may provide some implications on the design of individual component in bifunctional catalysis.
文摘From the perturbation around the background spacetimes in the Gauss Bonnet gravity, we find the physical evidence that Ricci fiat AdS black holes and AdS solitons are different physical configurations and stay in different phases, this serves as a strong support to the previous mathematical and thermodynamieal arguments.
基金Supported by the National Natural Science Foundation of China(59835160)the National Natural Science Foundation of Anhui Province(070414268x)
文摘A new type of high-frequency micro-pump was designed, in which GMA (Giant Magnetostrictive Actuator) was employed to replace the traditional motor drive, owing to its significant characteristics of fast response, high accuracy, easily miniaturized and so on. Both the mathematic and simulation models of the micro-pump were built.A set of raw data was used for simulation studies.The results show that the micro-pump based on GMA has achieved the features of high-frequency response and high accuracy, theoretically displaying the performance merits of a giant magnetostrictive material (GMM) high-frequency micro-pump.
文摘This study involved investigating the sensitivity of Measures of Effectiveness (MOEs) to different simulation initialization time (7, 10, and 13 minutes); observing the trend of variation of MOEs with increasing simulation runs; and identifying the major contributors of variation in MOEs using CORSIM and SimTraffic. The results showed that (1) the MOEs of a simulated intersection approaches were indeed sensitive to initialization times; (2) the variation within MOEs reached a steady state with increased number of simulation runs, while CORSIM required at least 50 simulation runs, SimTraffic required even higher number of runs for congested approaches; (3) lane changing and gap acceptance parameters play a major role as a source of variation of MOEs (delay/vehicle) in CORSIM and SimTraffic respectively.
文摘The problem of mathematical simulation of motion of dynamic systems characteristics and their coincidence with real experimental data which correspond to these characteristics is investigated in this paper. Mathematical description of process will be named as adequate mathematical description if the results of mathematical simulation by the help of this description coincide with experiment with inaccuracy of initial data. The synthesis of such description is very important at mathematical modeling and forecast of motion of real physical phenomena. The specified problem is still poorly investigated and hardly adapted to formalization. The requirements to the adequate mathematical description of dynamic system are considered for the case when mathematical description of dynamic systems is represented by linear system of the ordinary differential equations. In this paper the mathematical model of process is given a priori with inexact parameters and then the models of external loads are being determined for which the results of simulation coincide with experiment. The methods of obtaining of the steady models of external loads are suggested. The example of the adequate description construction of the main mechanical line dynamics of rolling mill is given.
文摘The aim of the study of phase shifter on MEMS (micro-electro-mechanical systems) structures was to minimize the dimensions of the design achievement. Also, the main task was to achieve the reliability and durability of the device. The calculation was based on the optimization technique (step by step) and the modeling of individual parts of the device, namely MEMS-keys that perform the main function--switching. The urgency of this problem is the development and study of one device as a universal, that is, automatically switches from two signals simultaneously. Designs are original and devises are the intellectual property of the authors. The program for modeling phase shifters Computer Simulation Technology Microwave Studio and its results are presented in the paper.