This study investigates the mechanism by which baicalin inhibits cancer cell growth through estrogen receptor 1 (ESR1) using molecular dynamics simulations. The results show that baicalin primarily binds to the ligand...This study investigates the mechanism by which baicalin inhibits cancer cell growth through estrogen receptor 1 (ESR1) using molecular dynamics simulations. The results show that baicalin primarily binds to the ligand-binding domain (LBD) of ESR1, interacting through hydrogen bonds and hydrophobic interactions. After binding, the overall and local conformations of ESR1 change, affecting its interactions with other proteins and thus modulating the signaling pathways of cancer cells. Binding free energy analysis indicates that the binding of baicalin to ESR1 is spontaneous and relatively stable. Additionally, baicalin can inhibit the binding of ESR1 to estrogen, blocking the estrogen signaling pathway and thereby suppressing the growth and proliferation of cancer cells. This study provides theoretical and experimental foundations for the potential use of baicalin as an anticancer drug, offering new insights and methods for the development of novel anticancer drugs. However, the study has some limitations, such as limited simulation time and simplified systems. Future research can extend the simulation time and consider more physiological factors to more accurately simulate the interactions between baicalin and ESR1.展开更多
Dynamic simulation system of maize growth is developed by the physiological and ecological model,morphological structure model,computer science and virtual reality technology,to improve the level of precise operation ...Dynamic simulation system of maize growth is developed by the physiological and ecological model,morphological structure model,computer science and virtual reality technology,to improve the level of precise operation of maize production.The computer graphics algorithms,virtual reality technology,animation design and information integration technology are applied to maize production by this system.establishment of dynamic simulation system of maize growth is conducive to raise level of precise operation in maize production.The system also can assist the relevant production research and testing,to reduce cost and improve efficiency.展开更多
Molecular dynamics simulations are performed to study the growth mechanism of CH4-CO2 mixed hydrate in xco2 = 75%, xco2 = 50%, and zco2 = 25% systems at T = 250 K, 255 K and 260 K, respectively. Our simulation results...Molecular dynamics simulations are performed to study the growth mechanism of CH4-CO2 mixed hydrate in xco2 = 75%, xco2 = 50%, and zco2 = 25% systems at T = 250 K, 255 K and 260 K, respectively. Our simulation results show that the growth rate of CH4-CO2 mixed hydrate increases as the CO2 concentration in the initial solution phase increases and the temperature decreases. Via hydrate formation, the composition of CO2 in hydrate phase is higher than that in initial solution phase and the encaging capacity of CO2 in hydrates increases with the decrease in temperature. By analysis of the cage occupancy ratio of CH4 molecules and CO2 molecules in large cages to small cages, we find that CO2 molecules are preferably encaged into the large cages of the hydrate crystal as compared with CH4 molecules. Interestingly, CH4 molecules and CO2 molecules frequently replace with each other in some particular cage sites adjacent to hydrate/solution interface during the crystal growth process. These two species of guest molecules eventually act to stabilize the newly formed hydrates, with CO2 molecules occupying large cages and CH4 molecules occupying small cages in hydrate.展开更多
An appropriate Monte Carlo method was developed to simulate the three-dimensional normal grain growth more completely. Comparative investigation on the three-dimensional and the cross-sectional characteristics of norm...An appropriate Monte Carlo method was developed to simulate the three-dimensional normal grain growth more completely. Comparative investigation on the three-dimensional and the cross-sectional characteristics of normal grain growth was done. It was found that the time exponent of grain growth determined from cross-section exhibits the same rule of increasing slowly with time and approaching the theoretical value n = 0.5 of steadygrain growth as the three-dimensional (3-D) system. From change of the number of grains per unit area with timemeasured in cross-section, the state of 3-D normal grain growth may be predicted. The gtain size distribution incross-section is different from that in 3-D system and can not express the evolution characteristic of the 3-D distribution. Furthermore, there exists statistical connection between the topological parameters in cross-section and thosein three-dimensions.展开更多
According to the biomechanic theory and method, the dynamic mechanism of crop growth under the external force action of multi_environment factors (light, temperature,soil and nutrients etc.) was comprehensively explor...According to the biomechanic theory and method, the dynamic mechanism of crop growth under the external force action of multi_environment factors (light, temperature,soil and nutrients etc.) was comprehensively explored.Continuous_time Markov(CTM) approach was adopted to build the dynamic model of the crop growth system and the simulated numerical method. The growth rate responses to the variation of the external force and the change of biomass saturation value were studied. The crop grew in the semiarid area was taken as an example to carry out the numerical simulation analysis, therefore the results provide the quantity basis for the field management. Comparing the dynamic model with the other plant growth model, the superiority of the former is that it displays multi_dimension of resource utilization by means of combining macroscopic with microcosmic and reveals the process of resource transition. The simulation method of crop growth system is advanced and manipulated. A real simulation result is well identical with field observational results.展开更多
To study the airflow distribution in human nasal cavity during respiration and the characteristic parameters of nasal structure, three-dimensional, anatomically accurate representations of 30 adult nasal cavity models...To study the airflow distribution in human nasal cavity during respiration and the characteristic parameters of nasal structure, three-dimensional, anatomically accurate representations of 30 adult nasal cavity models were recons- tructed based on processed tomography images collected from normal people. The airflow fields in nasal cavities were simulated by fluid dynamics with finite element software ANSYS. The results showed that the difference of human nasal cavity structure led to different airflow distribution in the nasal cavities and variation of the main airstream passing through the common nasal meatus. The nasal resistance in the regions of nasal valve and nasal vestibule accounted for more than half of the overall resistance. The characteristic model of nasal cavity was extracted on the basis of characteristic points and dimensions deduced from the original models. It showed that either the geometric structure or the airflow field of the two kinds of models was similar. The characteristic dimensions were the characteristic parameters of nasal cavity that could properly represent the original model in model studies on nasal cavity.展开更多
The extant literature has produced mixed evidence on the relationship between finan-cial development and ecological sustainability.This work addresses this conundrum by investigating financial development’s direct an...The extant literature has produced mixed evidence on the relationship between finan-cial development and ecological sustainability.This work addresses this conundrum by investigating financial development’s direct and indirect consequences on ecologi-cal quality utilizing the environmental Kuznets curve(EKC)methodological approach.Our empirical analysis is based on the novel dynamic autoregressive distributed lag simulations approach for South Africa between 1960 and 2020.The results,which used five distinct financial development measures,demonstrate that financial develop-ment boosts ecological integrity and environmental sustainability over the long and short terms.In the instance of South Africa,we additionally confirm the validity of the EKC theory.More importantly,the outcomes of the indirect channels demonstrate that financial development increases energy usage’s role in causing pollution while attenuating the detrimental impacts of economic growth,trade openness,and foreign direct investment on ecological quality.Moreover,the presence of an inadequate financial system is a requirement for the basis of the pollution haven hypothesis(PHH),which we examine using trade openness and foreign direct investment variables.PHH for both of these variables disappears when financial development crosses specified thresholds.Finally,industrial value addition destroys ecological quality while tech-nological innovation enhances it.This research provides some crucial policy recom-mendations and fresh perspectives for South Africa as it develops national initiatives to support ecological sustainability and reach its net zero emissions goal.展开更多
Carbon dioxide(CO2),the main gas emitted from fossil burning,is the primary contributor to global warming.Circulating fluidized bed reactor(CFBR)is proved as an energy-efficient method for post-combustion CO2 capture....Carbon dioxide(CO2),the main gas emitted from fossil burning,is the primary contributor to global warming.Circulating fluidized bed reactor(CFBR)is proved as an energy-efficient method for post-combustion CO2 capture.The numerical simulation by computational fluid dynamics(CFD)is believed as a promising tool to study CO2 adsorption process in CFBR.Although three-dimensional(3D)simulations were proved to have better predicting performance with the experimental results,two-dimensional(2D)simulations have been widely reported for qualitative and quantitative studies on gas-solid behavior in CFBR for its higher computational efficiency recently.However,the discrepancies between 2D and 3D simulations have rarely been evaluated by detailed study.Considering that the differences between the 2D and 3D simulations will vary substantially with the changes of independent operating conditions,it is beneficial to lower computational costs to clarify the effects of dimensionality on the numerical CO2 adsorption runs under various operating conditions.In this work,the comparative analysis for CO2 adsorption in 2D and 3D simulations was conducted to enlighten the effects of dimensionality on the hydrodynamics and reaction behaviors,in which the separation rate,species distribution and hydrodynamic characteristics were comparatively studied for both model frames.With both accuracy and computational costs considered,the viable suggestions were provided in selecting appropriate model frame for the studies on optimization of operating conditions,which directly affect the capture and energy efficiencies of cyclic CO2 capture process in CFBR.展开更多
A Molecular Dynamics (MD) simulation with Tersoff empirical many-bodypotential has been employed to investigate the growth processes of diamond film with energeticspecies deposition. In the present study, we have stud...A Molecular Dynamics (MD) simulation with Tersoff empirical many-bodypotential has been employed to investigate the growth processes of diamond film with energeticspecies deposition. In the present study, we have studied the reaction probabilities of energeticspecies with energies of 0.1 e V to 10eV at the substrate temperature of 1100K. In the cases of thediamond growth on the surface with H passivation, the reaction probability of hydrocarbon speciesconsiderably increases when the species energy is higher than 2eV. This means that the diamond filmcan grow in the case of high incident species energy without the process of hydrogen abstraction,which is needed in the case of incident species with low energy. The reaction mechanism of energeticspecies on hydrogen passivated diamond surface is also discussed.展开更多
[Ojective]The study aimed to simulate the growth dynamics of rapeseed leaves.[Method]Using nine rapeseed cultivars as experimental materials,the accumulation situation of rapeseed leaves was recorded and their growth ...[Ojective]The study aimed to simulate the growth dynamics of rapeseed leaves.[Method]Using nine rapeseed cultivars as experimental materials,the accumulation situation of rapeseed leaves was recorded and their growth dynamics were simulated by using MATLAB program.[Result]The leaf emergence rates of each genotype materials at different growth stages were determined to be:after spring>seedling stage>overwintering stage.All the related indices of the Logistic equation were higher than 0.976 7,commendably reflecting the growth dynamics of rapeseed leaves.[Conclusion]The study provided theoretical basis for the intelligentized cultivation and management and showed the practical guiding significance for the production of high quality rapeseed.展开更多
Three-dimensional normal grain growth was appropriately simulated using a Potts model Monte Carlo algorithm. The quasi-stationary grain size distribution obtained from simulation agreed well with the experimental resu...Three-dimensional normal grain growth was appropriately simulated using a Potts model Monte Carlo algorithm. The quasi-stationary grain size distribution obtained from simulation agreed well with the experimental result of pure iron. The Weibull function with a parameter β=2.77 and the Yu-Liu function with a parameter v =2.71 fit the quasi-stationary grain size distribution well. The grain volume distribution is a function that decreased exponentially with increasing grain volume. The distribution of boundary area of grains has a peak at S/〈S〉=0.5, where S is the boundary area of a grain and 〈S〉 is the mean boundary area of all grains in the system. The lognormal function fits the face number distribution well and the peak of the face number distribution is f=10. The mean radius off-faced grains is not proportional to the face number, but appears to be related by a curve convex upward. In the 2D cross-section, both the perimeter law and the Aboav-Weaire law are observed to hold.展开更多
In the model developed in this paper, taking the characters and requirements of meteorological services into account, some conventional meteorological observations which are easy to be obtained have been ch.osen, and ...In the model developed in this paper, taking the characters and requirements of meteorological services into account, some conventional meteorological observations which are easy to be obtained have been ch.osen, and mathematical equations describing micro-growth processes of crops have been established on the basis of the field experiments, laboratorial analysis and computer's modelling tests with time interval of ten-days for several years (1987-1989), in accordance with the known biological and physical rules and corresponding reference literatures. It is a preliminary simplified simulation model of spring wheat growth in optimal water and nutrient conditions. The field experiments show that simulation results of this simplified model are satisfactory. The potential operational application and theoretical sense are significant in the meteorological forecast of yield and in the assessment of influences of climatic change on agriculture.展开更多
A computational particle fluid-dynamics model coupled with an energy-minimization multi-scale(EMMS)drag model was applied to investigate the influence of particle-size distribution on the hydrodynamics of a three-dime...A computational particle fluid-dynamics model coupled with an energy-minimization multi-scale(EMMS)drag model was applied to investigate the influence of particle-size distribution on the hydrodynamics of a three-dimensional full-loop circulating fluidized bed.Different particle systems,including one monodisperse and two polydisperse cases,were investigated.The numerical model was validated by comparing its results with the experimental axial voidage distribution and solid mass flux.The EMMS drag model had a high accuracy in the computational particle fluid-dynamics simulation of the three-dimensional full-loop circulating fluidized bed.The total number of parcels in the system(Np)influenced the axial voidage distribution in the riser,especially at the lower part of the riser.Additional numerical simulation results showed that axial segregation by size was predicted in the two polydisperse cases and the segregation size increased with an increase in the number of size classes.The axial voidage distribution at the lower portion of the riser was significantly influenced by particle-size distribution.However,radial segregation could only be correctly predicted in the upper region of the riser in the polydisperse case of three solid species.展开更多
Three-dimensional finite element models were developed to analyze 304 stainless steel rod and wire hot continuous rolling process with the help of MSC.Marc software. The entire 30-pass deformation process and the actu...Three-dimensional finite element models were developed to analyze 304 stainless steel rod and wire hot continuous rolling process with the help of MSC.Marc software. The entire 30-pass deformation process and the actual parameters of production line were taken into account. Static and dynamic procedures were used to study the continuous rolling process with the aid of the thermo-mechanical coupled FEM of elastic-plasticity. The properties of billets, such as deformation, temperature field and rolling force, were mainly discussed. The simulation results of temperature agree well with the measured values. Comparisons of the analysis results obtained using static implicit method and dynamic implicit method were presented. It is shown that static implicit procedure is more accurate than dynamic implicit procedure and is able to simulate the rolling process with a lower speed, such as a roughing mill. Whereas, dynamic analysis shows a higher efficiency than static analysis and is fit for simulating the rolling process with a higher speed, such as a finishing mill.展开更多
A comprehensive understanding of the sediment behavior at the entrance of diversion channels requires complete knowledge of threedimensional(3 D) flow behavior around such structures. Dikes and submerged vanes are typ...A comprehensive understanding of the sediment behavior at the entrance of diversion channels requires complete knowledge of threedimensional(3 D) flow behavior around such structures. Dikes and submerged vanes are typical structures used to control sediment entrainment in the diversion channel. In this study, a 3 D computational fluid dynamic(CFD) code was calibrated with experimental data and used to evaluate flow patterns, the diversion ratio of discharge, the strength of secondary flow, and dimensions of the vortex inside the channel in various dike and submerged vane installation scenarios. Results show that the diversion ratio of discharge in the diversion channel is dependent on the width of the flow separation plate in the main channel. A dike perpendicular to the flow with a narrowing ratio of 0.20 doubles the ratio of diverted discharge in addition to reducing suspended sediment input to the basin, compared with a no-dike situation, by creating the outer arch conditions. A further increase in the narrowing ratio decreases the diverted discharge. In addition, increasing the longitudinal distance between consecutive vanes(Ls) increases the velocity gradient between the vanes and leads to a more severe erosion of the bed, near the vanes.展开更多
Hydroelectric facilities impact water temperature; low velocities in a reservoir increase residence time and enhance heat exchange in surface layers. In this study, an unsteady three-dimensional model was developed to...Hydroelectric facilities impact water temperature; low velocities in a reservoir increase residence time and enhance heat exchange in surface layers. In this study, an unsteady three-dimensional model was developed to predict the temperatm＇e dynamics in the McNary Dam forebay. The model is based on the open-source code OpenFOAM. RANS equations with the Boussinesq approximation were used to solve the flow field. A： realizable k-ε model that accounts for the production of wind turbulence was developed. Solar radiation and convective heat transfer at the free surface were included. The result of the model was compared with the field data collected on August 18, 2004. Changes in diurnal stratification were adequately predicted by the model. Observed vertical and lateral temperature distributions were accurately captured. Results indicate that the model can be used as a numerical tool to assess structural and operational alternatives to reduce the forebay temperature.展开更多
Coherent second phase often exhibits anisotropic morphology with specifi c orientations with respect to both the second and the matrix phases.As a key feature of microstructure,the morphology of the coherent particles...Coherent second phase often exhibits anisotropic morphology with specifi c orientations with respect to both the second and the matrix phases.As a key feature of microstructure,the morphology of the coherent particles is essential for understanding the second-phase strengthening eff ect in various industrial alloys.This letter reports anisotropic growth of coherent ferrite from austenite matrix in pure iron based on molecular dynamics simulation.We found that the ferrite grain tends to grow into an elongated plate-like shape,independent of its initial confi guration.The fi nal shape of the ferrite is closely related to the misfi t between the two phases,with the longest direction and the broad facet of the plate being,respectively,consistent with the best matching direction and the best matching plane calculated via the Burgers vector content(BVC)method.The strain energy calculation in the framework of Eshelby’s inclusion theory verifi es that the simulated orientation of the coherent ferrite is energetically favorable.It is anticipated that the BVC method will be applicable in analysis of anisotropic growth and morphology of coherent second phase in other phase transformation systems.展开更多
As a Group III–V compound, GaInP is a high-efficiency luminous material. Metal organic chemical vapor deposition (MOCVD) technology is a very efficient way to uniformly grow multi-chip, multilayer and large-area thin...As a Group III–V compound, GaInP is a high-efficiency luminous material. Metal organic chemical vapor deposition (MOCVD) technology is a very efficient way to uniformly grow multi-chip, multilayer and large-area thin film. By combining the computational fluid dynamics (CFD) and the kinetic Monte Carlo (KMC) methods with virtual reality (VR) technology, this paper presents a multiscale simulation of fluid dynamics, thermodynamics, and molecular dynamics to study the growth process of GaInP thin film in a vertical MOCVD reactor. The results of visualization truly and intuitively not only display the distributional properties of the gas’ thermal and flow fields in a MOCVD reactor but also display the process of GaInP thin film growth in a MOCVD reactor. The simulation thus provides us with a fundamental guideline for optimizing GaInP MOCVD growth.展开更多
文摘This study investigates the mechanism by which baicalin inhibits cancer cell growth through estrogen receptor 1 (ESR1) using molecular dynamics simulations. The results show that baicalin primarily binds to the ligand-binding domain (LBD) of ESR1, interacting through hydrogen bonds and hydrophobic interactions. After binding, the overall and local conformations of ESR1 change, affecting its interactions with other proteins and thus modulating the signaling pathways of cancer cells. Binding free energy analysis indicates that the binding of baicalin to ESR1 is spontaneous and relatively stable. Additionally, baicalin can inhibit the binding of ESR1 to estrogen, blocking the estrogen signaling pathway and thereby suppressing the growth and proliferation of cancer cells. This study provides theoretical and experimental foundations for the potential use of baicalin as an anticancer drug, offering new insights and methods for the development of novel anticancer drugs. However, the study has some limitations, such as limited simulation time and simplified systems. Future research can extend the simulation time and consider more physiological factors to more accurately simulate the interactions between baicalin and ESR1.
基金Supported by Supported by National High Technology Research and Development Program of China(2006AA10A039)Special Funding Projects for Research in Agricultural Public Service Sectors (200803037)Technology Development Program of Jilin Province (2006BAD02A10-6-6)~~
文摘Dynamic simulation system of maize growth is developed by the physiological and ecological model,morphological structure model,computer science and virtual reality technology,to improve the level of precise operation of maize production.The computer graphics algorithms,virtual reality technology,animation design and information integration technology are applied to maize production by this system.establishment of dynamic simulation system of maize growth is conducive to raise level of precise operation in maize production.The system also can assist the relevant production research and testing,to reduce cost and improve efficiency.
基金supported by the National Natural Science Foundation of China(No.51176192)CAS Program(KGZD-EW-301)NOG Program(GHZ2012006003)
文摘Molecular dynamics simulations are performed to study the growth mechanism of CH4-CO2 mixed hydrate in xco2 = 75%, xco2 = 50%, and zco2 = 25% systems at T = 250 K, 255 K and 260 K, respectively. Our simulation results show that the growth rate of CH4-CO2 mixed hydrate increases as the CO2 concentration in the initial solution phase increases and the temperature decreases. Via hydrate formation, the composition of CO2 in hydrate phase is higher than that in initial solution phase and the encaging capacity of CO2 in hydrates increases with the decrease in temperature. By analysis of the cage occupancy ratio of CH4 molecules and CO2 molecules in large cages to small cages, we find that CO2 molecules are preferably encaged into the large cages of the hydrate crystal as compared with CH4 molecules. Interestingly, CH4 molecules and CO2 molecules frequently replace with each other in some particular cage sites adjacent to hydrate/solution interface during the crystal growth process. These two species of guest molecules eventually act to stabilize the newly formed hydrates, with CO2 molecules occupying large cages and CH4 molecules occupying small cages in hydrate.
文摘An appropriate Monte Carlo method was developed to simulate the three-dimensional normal grain growth more completely. Comparative investigation on the three-dimensional and the cross-sectional characteristics of normal grain growth was done. It was found that the time exponent of grain growth determined from cross-section exhibits the same rule of increasing slowly with time and approaching the theoretical value n = 0.5 of steadygrain growth as the three-dimensional (3-D) system. From change of the number of grains per unit area with timemeasured in cross-section, the state of 3-D normal grain growth may be predicted. The gtain size distribution incross-section is different from that in 3-D system and can not express the evolution characteristic of the 3-D distribution. Furthermore, there exists statistical connection between the topological parameters in cross-section and thosein three-dimensions.
文摘According to the biomechanic theory and method, the dynamic mechanism of crop growth under the external force action of multi_environment factors (light, temperature,soil and nutrients etc.) was comprehensively explored.Continuous_time Markov(CTM) approach was adopted to build the dynamic model of the crop growth system and the simulated numerical method. The growth rate responses to the variation of the external force and the change of biomass saturation value were studied. The crop grew in the semiarid area was taken as an example to carry out the numerical simulation analysis, therefore the results provide the quantity basis for the field management. Comparing the dynamic model with the other plant growth model, the superiority of the former is that it displays multi_dimension of resource utilization by means of combining macroscopic with microcosmic and reveals the process of resource transition. The simulation method of crop growth system is advanced and manipulated. A real simulation result is well identical with field observational results.
基金the National Natural Science Foundation of China (1047202510672036)the Natural Science Foundation of Liaoning Province,China (20032109)
文摘To study the airflow distribution in human nasal cavity during respiration and the characteristic parameters of nasal structure, three-dimensional, anatomically accurate representations of 30 adult nasal cavity models were recons- tructed based on processed tomography images collected from normal people. The airflow fields in nasal cavities were simulated by fluid dynamics with finite element software ANSYS. The results showed that the difference of human nasal cavity structure led to different airflow distribution in the nasal cavities and variation of the main airstream passing through the common nasal meatus. The nasal resistance in the regions of nasal valve and nasal vestibule accounted for more than half of the overall resistance. The characteristic model of nasal cavity was extracted on the basis of characteristic points and dimensions deduced from the original models. It showed that either the geometric structure or the airflow field of the two kinds of models was similar. The characteristic dimensions were the characteristic parameters of nasal cavity that could properly represent the original model in model studies on nasal cavity.
文摘The extant literature has produced mixed evidence on the relationship between finan-cial development and ecological sustainability.This work addresses this conundrum by investigating financial development’s direct and indirect consequences on ecologi-cal quality utilizing the environmental Kuznets curve(EKC)methodological approach.Our empirical analysis is based on the novel dynamic autoregressive distributed lag simulations approach for South Africa between 1960 and 2020.The results,which used five distinct financial development measures,demonstrate that financial develop-ment boosts ecological integrity and environmental sustainability over the long and short terms.In the instance of South Africa,we additionally confirm the validity of the EKC theory.More importantly,the outcomes of the indirect channels demonstrate that financial development increases energy usage’s role in causing pollution while attenuating the detrimental impacts of economic growth,trade openness,and foreign direct investment on ecological quality.Moreover,the presence of an inadequate financial system is a requirement for the basis of the pollution haven hypothesis(PHH),which we examine using trade openness and foreign direct investment variables.PHH for both of these variables disappears when financial development crosses specified thresholds.Finally,industrial value addition destroys ecological quality while tech-nological innovation enhances it.This research provides some crucial policy recom-mendations and fresh perspectives for South Africa as it develops national initiatives to support ecological sustainability and reach its net zero emissions goal.
基金supported by the National Natural Science Foundation of China(21506181,21506179)Natural Science Foundation of Hunan Province(2020JJ3033,2019JJ40281,2018SK2027,2018RS3088,2019SK2112)+1 种基金Research Foundation of Education Bureau of Hunan Province(18B088)Hunan Key Laboratory of Environment Friendly Chemical Process Integration and Hunan 2011 Collaborative Innovation Center of Chemical Engineering&Technology with Environmental Benignity and Effective Resource Utilization,State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering(2020-KF-11).
文摘Carbon dioxide(CO2),the main gas emitted from fossil burning,is the primary contributor to global warming.Circulating fluidized bed reactor(CFBR)is proved as an energy-efficient method for post-combustion CO2 capture.The numerical simulation by computational fluid dynamics(CFD)is believed as a promising tool to study CO2 adsorption process in CFBR.Although three-dimensional(3D)simulations were proved to have better predicting performance with the experimental results,two-dimensional(2D)simulations have been widely reported for qualitative and quantitative studies on gas-solid behavior in CFBR for its higher computational efficiency recently.However,the discrepancies between 2D and 3D simulations have rarely been evaluated by detailed study.Considering that the differences between the 2D and 3D simulations will vary substantially with the changes of independent operating conditions,it is beneficial to lower computational costs to clarify the effects of dimensionality on the numerical CO2 adsorption runs under various operating conditions.In this work,the comparative analysis for CO2 adsorption in 2D and 3D simulations was conducted to enlighten the effects of dimensionality on the hydrodynamics and reaction behaviors,in which the separation rate,species distribution and hydrodynamic characteristics were comparatively studied for both model frames.With both accuracy and computational costs considered,the viable suggestions were provided in selecting appropriate model frame for the studies on optimization of operating conditions,which directly affect the capture and energy efficiencies of cyclic CO2 capture process in CFBR.
基金This work is supported by the National Natural Science Foundation (Grant No. 10075009) Sino-France Advance Research Program (PRA)
文摘A Molecular Dynamics (MD) simulation with Tersoff empirical many-bodypotential has been employed to investigate the growth processes of diamond film with energeticspecies deposition. In the present study, we have studied the reaction probabilities of energeticspecies with energies of 0.1 e V to 10eV at the substrate temperature of 1100K. In the cases of thediamond growth on the surface with H passivation, the reaction probability of hydrocarbon speciesconsiderably increases when the species energy is higher than 2eV. This means that the diamond filmcan grow in the case of high incident species energy without the process of hydrogen abstraction,which is needed in the case of incident species with low energy. The reaction mechanism of energeticspecies on hydrogen passivated diamond surface is also discussed.
基金Supported by National Agricultural Science and Technology Research Program of China during the Tenth Five Years Period(2001BA507A)~~
文摘[Ojective]The study aimed to simulate the growth dynamics of rapeseed leaves.[Method]Using nine rapeseed cultivars as experimental materials,the accumulation situation of rapeseed leaves was recorded and their growth dynamics were simulated by using MATLAB program.[Result]The leaf emergence rates of each genotype materials at different growth stages were determined to be:after spring>seedling stage>overwintering stage.All the related indices of the Logistic equation were higher than 0.976 7,commendably reflecting the growth dynamics of rapeseed leaves.[Conclusion]The study provided theoretical basis for the intelligentized cultivation and management and showed the practical guiding significance for the production of high quality rapeseed.
基金supported by the National Natural Science Foundation of China (No.50671010)
文摘Three-dimensional normal grain growth was appropriately simulated using a Potts model Monte Carlo algorithm. The quasi-stationary grain size distribution obtained from simulation agreed well with the experimental result of pure iron. The Weibull function with a parameter β=2.77 and the Yu-Liu function with a parameter v =2.71 fit the quasi-stationary grain size distribution well. The grain volume distribution is a function that decreased exponentially with increasing grain volume. The distribution of boundary area of grains has a peak at S/〈S〉=0.5, where S is the boundary area of a grain and 〈S〉 is the mean boundary area of all grains in the system. The lognormal function fits the face number distribution well and the peak of the face number distribution is f=10. The mean radius off-faced grains is not proportional to the face number, but appears to be related by a curve convex upward. In the 2D cross-section, both the perimeter law and the Aboav-Weaire law are observed to hold.
文摘In the model developed in this paper, taking the characters and requirements of meteorological services into account, some conventional meteorological observations which are easy to be obtained have been ch.osen, and mathematical equations describing micro-growth processes of crops have been established on the basis of the field experiments, laboratorial analysis and computer's modelling tests with time interval of ten-days for several years (1987-1989), in accordance with the known biological and physical rules and corresponding reference literatures. It is a preliminary simplified simulation model of spring wheat growth in optimal water and nutrient conditions. The field experiments show that simulation results of this simplified model are satisfactory. The potential operational application and theoretical sense are significant in the meteorological forecast of yield and in the assessment of influences of climatic change on agriculture.
基金This work was financially supported by the National Natural Science Foundation of China through contract No.91634109 and No.51676158the National Key Research and Development Program of China(2016YFB0600102).
文摘A computational particle fluid-dynamics model coupled with an energy-minimization multi-scale(EMMS)drag model was applied to investigate the influence of particle-size distribution on the hydrodynamics of a three-dimensional full-loop circulating fluidized bed.Different particle systems,including one monodisperse and two polydisperse cases,were investigated.The numerical model was validated by comparing its results with the experimental axial voidage distribution and solid mass flux.The EMMS drag model had a high accuracy in the computational particle fluid-dynamics simulation of the three-dimensional full-loop circulating fluidized bed.The total number of parcels in the system(Np)influenced the axial voidage distribution in the riser,especially at the lower part of the riser.Additional numerical simulation results showed that axial segregation by size was predicted in the two polydisperse cases and the segregation size increased with an increase in the number of size classes.The axial voidage distribution at the lower portion of the riser was significantly influenced by particle-size distribution.However,radial segregation could only be correctly predicted in the upper region of the riser in the polydisperse case of three solid species.
文摘Three-dimensional finite element models were developed to analyze 304 stainless steel rod and wire hot continuous rolling process with the help of MSC.Marc software. The entire 30-pass deformation process and the actual parameters of production line were taken into account. Static and dynamic procedures were used to study the continuous rolling process with the aid of the thermo-mechanical coupled FEM of elastic-plasticity. The properties of billets, such as deformation, temperature field and rolling force, were mainly discussed. The simulation results of temperature agree well with the measured values. Comparisons of the analysis results obtained using static implicit method and dynamic implicit method were presented. It is shown that static implicit procedure is more accurate than dynamic implicit procedure and is able to simulate the rolling process with a lower speed, such as a roughing mill. Whereas, dynamic analysis shows a higher efficiency than static analysis and is fit for simulating the rolling process with a higher speed, such as a finishing mill.
文摘A comprehensive understanding of the sediment behavior at the entrance of diversion channels requires complete knowledge of threedimensional(3 D) flow behavior around such structures. Dikes and submerged vanes are typical structures used to control sediment entrainment in the diversion channel. In this study, a 3 D computational fluid dynamic(CFD) code was calibrated with experimental data and used to evaluate flow patterns, the diversion ratio of discharge, the strength of secondary flow, and dimensions of the vortex inside the channel in various dike and submerged vane installation scenarios. Results show that the diversion ratio of discharge in the diversion channel is dependent on the width of the flow separation plate in the main channel. A dike perpendicular to the flow with a narrowing ratio of 0.20 doubles the ratio of diverted discharge in addition to reducing suspended sediment input to the basin, compared with a no-dike situation, by creating the outer arch conditions. A further increase in the narrowing ratio decreases the diverted discharge. In addition, increasing the longitudinal distance between consecutive vanes(Ls) increases the velocity gradient between the vanes and leads to a more severe erosion of the bed, near the vanes.
基金supported by Hydro Research Foundation (Grant No. DE-EE0002668)
文摘Hydroelectric facilities impact water temperature; low velocities in a reservoir increase residence time and enhance heat exchange in surface layers. In this study, an unsteady three-dimensional model was developed to predict the temperatm＇e dynamics in the McNary Dam forebay. The model is based on the open-source code OpenFOAM. RANS equations with the Boussinesq approximation were used to solve the flow field. A： realizable k-ε model that accounts for the production of wind turbulence was developed. Solar radiation and convective heat transfer at the free surface were included. The result of the model was compared with the field data collected on August 18, 2004. Changes in diurnal stratification were adequately predicted by the model. Observed vertical and lateral temperature distributions were accurately captured. Results indicate that the model can be used as a numerical tool to assess structural and operational alternatives to reduce the forebay temperature.
基金financially supported by the National Natural Science Foundation of China (Grant Nos. 51471097 and 51671111)the National Key Research and Development Program of China (Grant No. 2016YFB0701304)
文摘Coherent second phase often exhibits anisotropic morphology with specifi c orientations with respect to both the second and the matrix phases.As a key feature of microstructure,the morphology of the coherent particles is essential for understanding the second-phase strengthening eff ect in various industrial alloys.This letter reports anisotropic growth of coherent ferrite from austenite matrix in pure iron based on molecular dynamics simulation.We found that the ferrite grain tends to grow into an elongated plate-like shape,independent of its initial confi guration.The fi nal shape of the ferrite is closely related to the misfi t between the two phases,with the longest direction and the broad facet of the plate being,respectively,consistent with the best matching direction and the best matching plane calculated via the Burgers vector content(BVC)method.The strain energy calculation in the framework of Eshelby’s inclusion theory verifi es that the simulated orientation of the coherent ferrite is energetically favorable.It is anticipated that the BVC method will be applicable in analysis of anisotropic growth and morphology of coherent second phase in other phase transformation systems.
基金supported by the National Natural Science Foundation of China (Grant No. 60706014)the National Science Fund for Distinguished Young Scholars (Grant No. 60625302)+2 种基金the National Natural Science Foundation of China (General Program) (Grant No. 2009CB320603)the National High-Tech Research and Development Program of China (Grant No. 2009AA04Z159)the Shanghai Leading Academic Discipline Project (Grant No. B504)
文摘As a Group III–V compound, GaInP is a high-efficiency luminous material. Metal organic chemical vapor deposition (MOCVD) technology is a very efficient way to uniformly grow multi-chip, multilayer and large-area thin film. By combining the computational fluid dynamics (CFD) and the kinetic Monte Carlo (KMC) methods with virtual reality (VR) technology, this paper presents a multiscale simulation of fluid dynamics, thermodynamics, and molecular dynamics to study the growth process of GaInP thin film in a vertical MOCVD reactor. The results of visualization truly and intuitively not only display the distributional properties of the gas’ thermal and flow fields in a MOCVD reactor but also display the process of GaInP thin film growth in a MOCVD reactor. The simulation thus provides us with a fundamental guideline for optimizing GaInP MOCVD growth.
