The properties of nonadiabatic trapping models of the reaction NH+H -N+H, are investigated in a collinear model as \veil as a non-collinear thermal reaction on the basis of theintrinsic reaction coordinate (IRC) intbr...The properties of nonadiabatic trapping models of the reaction NH+H -N+H, are investigated in a collinear model as \veil as a non-collinear thermal reaction on the basis of theintrinsic reaction coordinate (IRC) intbrmation obtained by ah initio calculations at QCISD/631 IG** ie\el. Using the unitied statistical theory fornonadiabatic trapping models. the thermal rateconstants over the temperature range of 2000-3000K are computed which are in excellent agreementwith the experiment results.展开更多
The Glauber/eikonal model is a widely used tool for studying intermediate-and high-energy nuclear reactions.When calculating the Glauber/eikonal model phase shift functions,the optical limit approximation(OLA)is often...The Glauber/eikonal model is a widely used tool for studying intermediate-and high-energy nuclear reactions.When calculating the Glauber/eikonal model phase shift functions,the optical limit approximation(OLA)is often used.The OLA neglects the multiple scattering of the constituent nucleons in the projectile and target nuclei.However,the nucleon-target version of the Glauber model(the NTG model)proposed by Abu-Ibrahim and Suzuki includes multiple scattering effects between the projectile nucleons and target nuclei.The NTG model was found to improve the description of the elastic scattering angular distributions and total reaction cross sections of some light heavy-ion systems with respect to the OLA.In this work,we study the single-nucleon removal reactions(SNRRs)induced by carbon isotopes on ^(12)C and ^(9)Be targets using both the NTG model and the OLA.Reduction factors(RFs)of the single-nucleon spectroscopic factors were obtained by comparing the experimental and theoretical SNRR cross sections.On average,the RFs obtained with the NTG model were smaller than those obtained using the OLA by 7.8%,in which the average difference in one-neutron removal was 10.6% and that in one-proton removal was 4.2%.However,the RFs were still strongly dependent on the neutron-proton asymmetryΔS of the projectile nuclei,even when the NTG model was used.展开更多
Radio frequency capacitively coupled plasmas(RF CCPs)operated in Ar/O_(2)gas mixtures which are widely adopted in microelectronics,display,and photovoltaic industry,are investigated based on an equivalent circuit mode...Radio frequency capacitively coupled plasmas(RF CCPs)operated in Ar/O_(2)gas mixtures which are widely adopted in microelectronics,display,and photovoltaic industry,are investigated based on an equivalent circuit model coupled with a global model.This study focuses on the effects of singlet metastable molecule O_(2)(b^(1)∑_(8)^(+)),highly excited Herzberg states O_(2)(A^(3)∑_(u)^(+),A^(3)△_(u),c^(1)∑_(u)^(-)),and the negative ion O_(2)^(-),which are usually neglected in simulation studies.Specifically,their impact on particle densities,electronegativity,electron temperature,voltage drop across the sheath,and absorbed power in the discharge is analyzed.The results indicate that O_(2)(b^(1)∑_(8)^(+))and O_(2)^(-)exhibit relatively high densities in argon-oxygen discharges.While O_(2)(A^(3)∑_(u)^(+),A^(3)△_(u),c^(1)∑_(u)^(-))play a critical role in O_(2)b1S+g production,especially at higher pressure.The inclusion of these particles reduces the electronegativity,electron temperature,and key species densities,especially the O^(-)and O^(*)densities.Moreover,the sheath voltage drop,as well as the inductance and resistance of the plasma bulk are enhanced,while the sheath dissipation power and total absorbed power decrease slightly.With the increasing pressure,the influence of these particles on the discharge properties becomes more significant.The study also explores the generation and loss of main neutral species and charged particles within the pressure range of 20 mTorr-100 mTorr(1 Torr=1.33322×10^(2)Pa),offering insights into essential and non-essential reactions for future low-pressure O_(2)and Ar/O_(2)CCP discharge modeling.展开更多
Reconstruction during the oxygen evolution reaction(OER)significantly transforms the geometric structure of transition metal compounds,leading to enhanced catalytic performance.However,the resulting structural disorde...Reconstruction during the oxygen evolution reaction(OER)significantly transforms the geometric structure of transition metal compounds,leading to enhanced catalytic performance.However,the resulting structural disorder complicates the development of accurate theoretical models.In this study,CoS2 is used as a model system to establish a framework for rationally modeling reconstructed OER catalysts based on density functional theory(DFT).In the reconstruction process,sulfur atoms are likely to be substituted by oxygen atoms,leading to the formation of the CoOOH phase.Based on the difference in reconstruction degree,we constructed three types of models:doping,heterostructure,and fully reconstructed,representing the reconstruction degree from minimal to full phase transition,respectively.Fully reconstructed models,which account for strain and vacancy effects,effectively simulate the unique coordination environments of reconstructed catalysts.Model e-CoOOH achieves a theoretical overpotential of 0.38 V,outperforming pristine CoOOH(0.56 V),demonstrating that the unique structural features resulting from reconstruction improve OER performance.The doping model and the heterostructure model are helpful to explain the electronic structure and performance transformation of the reconstruction process.This work provides a rational theoretical modeling approach,which is conducive to improving the reliability of the theoretical OER performance of the reconstructed catalyst.展开更多
The theoretical cross section calculations for the astrophysical p process are needed because most of the related reactions are technically very difficult to be measured in the laboratory. Even if the reaction was mea...The theoretical cross section calculations for the astrophysical p process are needed because most of the related reactions are technically very difficult to be measured in the laboratory. Even if the reaction was measured,most of the measured reactions have been carried out at the higher energy range from the astrophysical energies.Therefore, almost all cross sections needed for p process simulation have to be theoretically calculated or extrapolated to the astrophysical energies.^(112)Sn(α,γ)^(116)Te is an important reaction for the p process nucleosynthesis. The theoretical cross section of ^(112)Sn(α,γ)^(116)Te reaction was investigated for different global optical model potentials,level density, and strength function models at the astrophysically interested energies. Astrophysical S factors were calculated and compared with experimental data available in the EXFOR database. The calculation with the optical model potential of the dispersive model by Demetriou et al., and the back-shifted Fermi gas level density model and Brink-Axel Lorentzian strength function model best served to reproduce experimental results at an astrophysically relevant energy region. The reaction rates were calculated with these model parameters at the p process temperature and compared with the current version of the reaction rate library Reaclib and Starlib.展开更多
A“water”accelerated metal-free catalytic system has been discovered for the Mukaiyama-aldol reaction.The system involves the use of B(C_(6)F_(5))_(3) as a catalyst,which is water-tolerant and able to activate the ca...A“water”accelerated metal-free catalytic system has been discovered for the Mukaiyama-aldol reaction.The system involves the use of B(C_(6)F_(5))_(3) as a catalyst,which is water-tolerant and able to activate the carbonyl group through a hydrogen bonding network generated by the catalyst.This activation method allows the reactions to be performed with very low catalyst loading,as low as 0.5 mol%.The scope of substrates is broad and a wide variety of functional groups are well tolerated.Diverse aliphatic aldehydes,aromatic aldehydes,unsaturated aldehydes and aromatic ketones coupled with silyl enol ethers/silyl ketone acetals to generate their correspondingβ-hydroxy carbonyl compounds in moderate to good yields.This discovery represents a significant advancement in the field of organic synthesis,as it provides a new,practical and sustainable solution for carbon-carbon bond formation in water.展开更多
Possibilities of synchronized oscillations in glycolysis mediated by various extracellular metabolites are investigated theoretically using two-dimensional reaction-diffusion systems, which originate from the existing...Possibilities of synchronized oscillations in glycolysis mediated by various extracellular metabolites are investigated theoretically using two-dimensional reaction-diffusion systems, which originate from the existing seven-variable model. Our simulation results indicate the existence of alternative mediators such as ATP and 1,3-bisphosphoglycerate, in addition to already known acetaldehyde or pyruvate. Further, it is also suggested that the alternative intercellular communicator plays a more important role in the respect that these can synchronize oscillations instantaneously not only with difference phases but also with different periods. Relations between intercellular coupling and synchronization mechanisms are also analyzed and discussed by changing the values of parameters such as the diffusion coefficient and the cell density that can reflect in tercellular coupling strength.展开更多
This paper is concerned with some nonlinear reaction - diffusion models. To solve this kind of models, the modified Laplace finite element scheme and the alternating direction finite element scheme are established for...This paper is concerned with some nonlinear reaction - diffusion models. To solve this kind of models, the modified Laplace finite element scheme and the alternating direction finite element scheme are established for the system of patrical differential equations. Besides, the finite difference method is utilized for the ordinary differential equation in the models. Moreover, by the theory and technique of prior estimates for the differential equations, the convergence analyses and the optimal L2- norm error estimates are demonstrated.展开更多
Adsorption is one of the most widely applied techniques for environmental remediation. Its kinetics are of great significance to evaluate the performance of a given adsorbent and gain insight into the underlying mecha...Adsorption is one of the most widely applied techniques for environmental remediation. Its kinetics are of great significance to evaluate the performance of a given adsorbent and gain insight into the underlying mechanisms. There are lots of references available concerning adsorption kinetics, and several mathematic models have been developed to describe adsorption reaction and diffusion processes. However, these models were frequently employed to fit the kinetic data in an unsuitable or improper manner. This is mainly because the boundary conditions of the associated models were, to a considerable extent, ignored for data modeling. Here we reviewed several widely-used adsorption kinetic models and paid more attention to their boundary conditions. We believe that the review is of certain significance and improvement for adsorption kinetic modeling.展开更多
Fiber-reinforced phenolic composite has become an ideal material for solid rocket motor’s(SRM)nozzle,because of its excellent high temperature resistance and ablation resistance.The physical and chemical properties o...Fiber-reinforced phenolic composite has become an ideal material for solid rocket motor’s(SRM)nozzle,because of its excellent high temperature resistance and ablation resistance.The physical and chemical properties of reinforcing fiber would significantly affect the cure reaction of phenolic(PF)resin,which results in the obvious difference between the cure characteristics of the fiberreinforced phenolic system and neat resin.To clarify the difference in cure reaction between fiber-reinforced phenolic system and PF resin,meanwhile,to obtain the kinetics of high silica glass fiber/phenolic(GF-HSi/PF)prepreg and carbon fiber/phenolic(CF/PF)prepreg,the dynamic experiments of PF resin,GF-HSi/PF prepreg and CF/PF prepreg are carried out by differential scanning calorimetry(DSC).Iso-conversional kinetics is proposed,and the activation energy is determined as a function of cure degree.The reaction model f(α)is obtained by introducing the kinetics compensation effect,founding that the f(α)of PF resin is influenced significantly by reinforcing fiber.The kinetics of three materials are determined by the model-fitting method,founding that the kinetic models of PF resin,GF-HSi/PF prepreg and CF/PF prepreg are a one-step autocatalytic model,two-step model from autocatalytic reaction to N-order reaction and three-step model from autocatalytic reaction to N-order reaction respectively.展开更多
Due to global energy depletion,solar energy technology has been widely used in the world.The output power of the solar energy systems is affected by solar radiation.Accurate short-term forecasting of solar radiation c...Due to global energy depletion,solar energy technology has been widely used in the world.The output power of the solar energy systems is affected by solar radiation.Accurate short-term forecasting of solar radiation can ensure the safety of photovoltaic grids and improve the utilization efficiency of the solar energy systems.In the study,a new decomposition-boosting model using artificial intelligence is proposed to realize the solar radiation multi-step prediction.The proposed model includes four parts:signal decomposition(EWT),neural network(NARX),Adaboost and ARIMA.Three real solar radiation datasets from Changde,China were used to validate the efficiency of the proposed model.To verify the robustness of the multi-step prediction model,this experiment compared nine models and made 1,3,and 5 steps ahead predictions for the time series.It is verified that the proposed model has the best performance among all models.展开更多
Firstly, using the improved homogeneous balance method, an auto-Darboux transformation (ADT) for the Brusselator reaction diffusion model is found. Based on the ADT, several exact solutions are obtained which contain ...Firstly, using the improved homogeneous balance method, an auto-Darboux transformation (ADT) for the Brusselator reaction diffusion model is found. Based on the ADT, several exact solutions are obtained which contain some authors' results known. Secondly, by using a series of transformations, the model is reduced into a nonlinear reaction diffusion equation and then through using sine-cosine method, more exact solutions are found which contain soliton solutions.展开更多
The reaction characteristics of phenolic hydroxyl group were studied under the conditions of direct coal liquefaction. 2-naphthol was used as a coal model compound in this study. Under the conditions of with and witho...The reaction characteristics of phenolic hydroxyl group were studied under the conditions of direct coal liquefaction. 2-naphthol was used as a coal model compound in this study. Under the conditions of with and without catalysts, a series of experiments were conducted at different temperatures, pressures and reaction time. Gas chromatography-mass spectrometry and gas chromatography were used to identify and quantify the reactants and products respectively. The conversion of 2-naphthol rises with the increase of reaction temperature, initial pressure and catalyst amount. The results indicated that tem- perature had a significant effect on 2-naphthol conversion, which promoted the dehydroxylation reaction. However, initial pressure had an important influence on the hydrogenation of 2-naphthol and naphthalene. The iron catalyst plays a significant role of cracking instead of hydrogenation. It is concluded that the harsh reaction conditions of high temperature, high pressure, and more catalyst are conducive to promoting dehydroxylation of 2-naphthol. The reaction mechanism was put forward based the experimental results, in which 2-tetralone was an intermediate.展开更多
The phase field crystal method and Continuum Modeling are applied to study the cooperative dislocation motion of the grain boundary(GB)migration,the manner of the nucleation of the grain and of the grain growth in two...The phase field crystal method and Continuum Modeling are applied to study the cooperative dislocation motion of the grain boundary(GB)migration,the manner of the nucleation of the grain and of the grain growth in two dimensions(2 D)under the deviatoric deformation at high temperature.Three types of the nucleation modes of new finding are observed by the phase field crystal simulation:The first mode of the nucleation is generated by the GB splitting into two sub-GBs;the second mode is of the reaction of the sub-GB dislocations,such as,the generation and annihilation of a pair of partial Frank sessile dislocation in 2 D.The process can be considered as the nucleation of dynamic recrystallization;the third mode is caused by two oncoming rows of the dislocations of these sub-GBs,crossing and passing each other to form new gap which is the nucleation place of the new deformed grain.The research is shown that due to the nucleation of different modes the mechanism of the grain growth by means of the sub-GB migration is different,and therefore,the grain growth rates are also different.Under the deviatoric deformation of the applied biaxial strain,the grain growth is faster than that of the grain growth without external applied stress.It is observed that the cooperative dislocation motion of the GB migration under the deviatoric deformation accompanies with local plastic flow and the state of the stress of the system changes sharply.When the system is in the process of recrystallized grain growth,the system energy is in an unstable state due to the release of the strain energy to cause that the reverse movement of the plastic flow occurs.The area growth of the deformed grain is approximately proportional to the strain square and also to the time square.The rule of the time square of the deformed grain growth can also be deduced by establishing the continuum dynamic equation of the biaxial strain-driven migration of the GB.The copper metal is taken as an example of the calculation,and the obtained result is a good agreement with that of the experiment.展开更多
Oxygen reduction reaction(ORR)has been disclosed in recent studies as a significant secondary cathodic process during magnesium corrosion.This work elaborates on the contribution of ORR to the total corrosion process ...Oxygen reduction reaction(ORR)has been disclosed in recent studies as a significant secondary cathodic process during magnesium corrosion.This work elaborates on the contribution of ORR to the total corrosion process of pure Mg at different impurity levels in NaCl electrolyte with the assistance of local techniques.A finite element based numerical model taking into account the contribution of ORR during the corrosion of the Mg test materials has been designed in this study considering the local oxygen concentration.Respective computational simulations were calibrated based on the experimental data and evaluated accordingly.Finally,the simultaneous monitoring of local concentration of H_(2) and O_(2),and the combined modeling study reveal the relation between ORR and hydrogen evolution reaction.展开更多
The kinetic model for diffusion-controlled intermolecular reaction of homogenous polymer under steady shear was theoretically studied. The classic formalism and the concept of conformation ellipsoids were integrated t...The kinetic model for diffusion-controlled intermolecular reaction of homogenous polymer under steady shear was theoretically studied. The classic formalism and the concept of conformation ellipsoids were integrated to get a new equation, which directly correlates the rate constant with shear rate. It was found that the rate constant is not monotonic with shear rate. The scale of rate constant is N^-1.5 （N is the length of chains）, which is in consistent with de Gennes＇s result.展开更多
Based on the theory of first-order reaction kinetics,a thermal reaction kinetic model in integral form has been derive.To make the model more applicable,the effects of time and the conversion degree on the reaction ra...Based on the theory of first-order reaction kinetics,a thermal reaction kinetic model in integral form has been derive.To make the model more applicable,the effects of time and the conversion degree on the reaction rate parameters were considered.Two types of undetermined functions were used to compensate for the intrinsic variation of the reaction rate,and two types of correction methods are provided.The model was explained and verified using published experimental data of different polymer thermal reaction systems,and its effectiveness and wide adaptability were confirmed.For the given kinetic model,only one parameter needs to be determined.The proposed empirical model is expected to be used in the numerical simulation of polymer thermal reaction process.展开更多
This paper presents an exact analytical subdomain model of dual-stator consequent-pole permanent-magnet(DSCPPM)machines accounting for tooth-tips,which can accurately predict the armature reaction field distribution i...This paper presents an exact analytical subdomain model of dual-stator consequent-pole permanent-magnet(DSCPPM)machines accounting for tooth-tips,which can accurately predict the armature reaction field distribution in DSCPPM machines.In the proposed subdomain model,the field domain is composed of four types of sub-regions,viz.magnets,outer/inner air gaps,slots and slot openings.The analytical expressions of vector potential in each sub-region are determined by boundary and interface conditions.In comparison to the analytically predicted results,the corresponding flux density field distributions computed by finite element(FE)method are analyzed,which confirms the excellent accuracy of the developed subdomain model.展开更多
To gain a thorough understanding of the load state of parallel kinematic machines(PKMs), a methodology of elastodynamic modeling and joint reaction prediction is proposed. For this purpose, a Sprint Z3 model is used a...To gain a thorough understanding of the load state of parallel kinematic machines(PKMs), a methodology of elastodynamic modeling and joint reaction prediction is proposed. For this purpose, a Sprint Z3 model is used as a case study to illustrate the process of joint reaction analysis. The substructure synthesis method is applied to deriving an analytical elastodynamic model for the 3-PRS PKM device, in which the compliances of limbs and joints are considered. Each limb assembly is modeled as a spatial beam with non-uniform cross-section supported by lumped virtual springs at the centers of revolute and spherical joints. By introducing the deformation compatibility conditions between the limbs and the platform, the governing equations of motion of the system are obtained. After degenerating the governing equations into quasi-static equations, the effects of the gravity on system deflections and joint reactions are investigated with the purpose of providing useful information for the kinematic calibration and component strength calculations as well as structural optimizations of the 3-PRS PKM module. The simulation results indicate that the elastic deformation of the moving platform in the direction of gravity caused by gravity is quite large and cannot be ignored. Meanwhile, the distributions of joint reactions are axisymmetric and position-dependent. It is worthy to note that the proposed elastodynamic modeling method combines the benefits of accuracy of finite element method and concision of analytical method so that it can be used to predict the stiffness characteristics and joint reactions of a PKM throughout its entire workspace in a quick and accurate manner. Moreover, the present model can also be easily applied to evaluating the overall rigidity performance as well as statics of other PKMs with high efficiency after minor modifications.展开更多
In this study a mathematical model of a small scale single pellet for the oxidative coupling of methane（OCM）over titanite pervoskite is developed.The method is based on a computational fluid dynamics（CFD）code whic...In this study a mathematical model of a small scale single pellet for the oxidative coupling of methane（OCM）over titanite pervoskite is developed.The method is based on a computational fluid dynamics（CFD）code which known as Fluent may be adopted to model the reactions that take place inside the porous catalyst pellet.The steady state single pellet model is coupled with a kinetic model and the intra-pellet concentration profiles of species are provided.Subsequent to achieving this goal,a nonlinear reaction network consisting of nine catalytic reactions and one gas phase reaction as an external program is successfully implemented to CFD-code as a reaction term in solving the equations.This study is based on the experimental design which is conducted in a differential reactor with a Sn/BaTiO3 catalyst（7-8 mesh） at atmospheric pressure,GHSV of 12000 h-1,ratio of methane to oxygen of 2,and three different temperatures of 1023,1048 and 1073 K.The modeling results such as selectivity and conversion at the pellet exit are in good agreement with the experimental data.Therefore,it is suggested that to achieve high yield in OCM process the modeling of the single pellet should be considered as the heart of catalytic fixed bed reactor.展开更多
文摘The properties of nonadiabatic trapping models of the reaction NH+H -N+H, are investigated in a collinear model as \veil as a non-collinear thermal reaction on the basis of theintrinsic reaction coordinate (IRC) intbrmation obtained by ah initio calculations at QCISD/631 IG** ie\el. Using the unitied statistical theory fornonadiabatic trapping models. the thermal rateconstants over the temperature range of 2000-3000K are computed which are in excellent agreementwith the experiment results.
基金financially supported by the National Key R&D Program of China(No.2023YFA1606702)the National Natural Science Foundation of China(Nos.U2067205 and 12205098).
文摘The Glauber/eikonal model is a widely used tool for studying intermediate-and high-energy nuclear reactions.When calculating the Glauber/eikonal model phase shift functions,the optical limit approximation(OLA)is often used.The OLA neglects the multiple scattering of the constituent nucleons in the projectile and target nuclei.However,the nucleon-target version of the Glauber model(the NTG model)proposed by Abu-Ibrahim and Suzuki includes multiple scattering effects between the projectile nucleons and target nuclei.The NTG model was found to improve the description of the elastic scattering angular distributions and total reaction cross sections of some light heavy-ion systems with respect to the OLA.In this work,we study the single-nucleon removal reactions(SNRRs)induced by carbon isotopes on ^(12)C and ^(9)Be targets using both the NTG model and the OLA.Reduction factors(RFs)of the single-nucleon spectroscopic factors were obtained by comparing the experimental and theoretical SNRR cross sections.On average,the RFs obtained with the NTG model were smaller than those obtained using the OLA by 7.8%,in which the average difference in one-neutron removal was 10.6% and that in one-proton removal was 4.2%.However,the RFs were still strongly dependent on the neutron-proton asymmetryΔS of the projectile nuclei,even when the NTG model was used.
基金supported by the National Natural Science Foundation of China(Grant Nos.12020101005,12475202,12347131,and 12405289).
文摘Radio frequency capacitively coupled plasmas(RF CCPs)operated in Ar/O_(2)gas mixtures which are widely adopted in microelectronics,display,and photovoltaic industry,are investigated based on an equivalent circuit model coupled with a global model.This study focuses on the effects of singlet metastable molecule O_(2)(b^(1)∑_(8)^(+)),highly excited Herzberg states O_(2)(A^(3)∑_(u)^(+),A^(3)△_(u),c^(1)∑_(u)^(-)),and the negative ion O_(2)^(-),which are usually neglected in simulation studies.Specifically,their impact on particle densities,electronegativity,electron temperature,voltage drop across the sheath,and absorbed power in the discharge is analyzed.The results indicate that O_(2)(b^(1)∑_(8)^(+))and O_(2)^(-)exhibit relatively high densities in argon-oxygen discharges.While O_(2)(A^(3)∑_(u)^(+),A^(3)△_(u),c^(1)∑_(u)^(-))play a critical role in O_(2)b1S+g production,especially at higher pressure.The inclusion of these particles reduces the electronegativity,electron temperature,and key species densities,especially the O^(-)and O^(*)densities.Moreover,the sheath voltage drop,as well as the inductance and resistance of the plasma bulk are enhanced,while the sheath dissipation power and total absorbed power decrease slightly.With the increasing pressure,the influence of these particles on the discharge properties becomes more significant.The study also explores the generation and loss of main neutral species and charged particles within the pressure range of 20 mTorr-100 mTorr(1 Torr=1.33322×10^(2)Pa),offering insights into essential and non-essential reactions for future low-pressure O_(2)and Ar/O_(2)CCP discharge modeling.
基金supported by the National Key Research and Development program(2022YFA1504000)the National Natural Science Foundation of China(22302101)+4 种基金the Fundamental Research Funds for the Central Universities(63185015)Shenzhen Science and Technology Program(JCYJ20210324121002007,JCYJ20230807151503007)Yunnan Provincial Science and Technology Project at Southwest United Graduate School(202402AO370001)China Postdoctoral Science Foundation(2022M721699)Guangdong Basic and Applied Basic Research Foundation(2024A1515010347).
文摘Reconstruction during the oxygen evolution reaction(OER)significantly transforms the geometric structure of transition metal compounds,leading to enhanced catalytic performance.However,the resulting structural disorder complicates the development of accurate theoretical models.In this study,CoS2 is used as a model system to establish a framework for rationally modeling reconstructed OER catalysts based on density functional theory(DFT).In the reconstruction process,sulfur atoms are likely to be substituted by oxygen atoms,leading to the formation of the CoOOH phase.Based on the difference in reconstruction degree,we constructed three types of models:doping,heterostructure,and fully reconstructed,representing the reconstruction degree from minimal to full phase transition,respectively.Fully reconstructed models,which account for strain and vacancy effects,effectively simulate the unique coordination environments of reconstructed catalysts.Model e-CoOOH achieves a theoretical overpotential of 0.38 V,outperforming pristine CoOOH(0.56 V),demonstrating that the unique structural features resulting from reconstruction improve OER performance.The doping model and the heterostructure model are helpful to explain the electronic structure and performance transformation of the reconstruction process.This work provides a rational theoretical modeling approach,which is conducive to improving the reliability of the theoretical OER performance of the reconstructed catalyst.
文摘The theoretical cross section calculations for the astrophysical p process are needed because most of the related reactions are technically very difficult to be measured in the laboratory. Even if the reaction was measured,most of the measured reactions have been carried out at the higher energy range from the astrophysical energies.Therefore, almost all cross sections needed for p process simulation have to be theoretically calculated or extrapolated to the astrophysical energies.^(112)Sn(α,γ)^(116)Te is an important reaction for the p process nucleosynthesis. The theoretical cross section of ^(112)Sn(α,γ)^(116)Te reaction was investigated for different global optical model potentials,level density, and strength function models at the astrophysically interested energies. Astrophysical S factors were calculated and compared with experimental data available in the EXFOR database. The calculation with the optical model potential of the dispersive model by Demetriou et al., and the back-shifted Fermi gas level density model and Brink-Axel Lorentzian strength function model best served to reproduce experimental results at an astrophysically relevant energy region. The reaction rates were calculated with these model parameters at the p process temperature and compared with the current version of the reaction rate library Reaclib and Starlib.
基金financial support from the Start-up Grant of Nanjing Tech University(Nos.38274017103,38037037)financial support from Distinguished University Professor grant(Nanyang Technological University)+1 种基金the Agency for Science,Technology and Research(A∗STAR)under its MTC Individual Research Grants(No.M21K2c0114)RIE2025 MTC Programmatic Fund(No.M22K9b0049).
文摘A“water”accelerated metal-free catalytic system has been discovered for the Mukaiyama-aldol reaction.The system involves the use of B(C_(6)F_(5))_(3) as a catalyst,which is water-tolerant and able to activate the carbonyl group through a hydrogen bonding network generated by the catalyst.This activation method allows the reactions to be performed with very low catalyst loading,as low as 0.5 mol%.The scope of substrates is broad and a wide variety of functional groups are well tolerated.Diverse aliphatic aldehydes,aromatic aldehydes,unsaturated aldehydes and aromatic ketones coupled with silyl enol ethers/silyl ketone acetals to generate their correspondingβ-hydroxy carbonyl compounds in moderate to good yields.This discovery represents a significant advancement in the field of organic synthesis,as it provides a new,practical and sustainable solution for carbon-carbon bond formation in water.
文摘Possibilities of synchronized oscillations in glycolysis mediated by various extracellular metabolites are investigated theoretically using two-dimensional reaction-diffusion systems, which originate from the existing seven-variable model. Our simulation results indicate the existence of alternative mediators such as ATP and 1,3-bisphosphoglycerate, in addition to already known acetaldehyde or pyruvate. Further, it is also suggested that the alternative intercellular communicator plays a more important role in the respect that these can synchronize oscillations instantaneously not only with difference phases but also with different periods. Relations between intercellular coupling and synchronization mechanisms are also analyzed and discussed by changing the values of parameters such as the diffusion coefficient and the cell density that can reflect in tercellular coupling strength.
文摘This paper is concerned with some nonlinear reaction - diffusion models. To solve this kind of models, the modified Laplace finite element scheme and the alternating direction finite element scheme are established for the system of patrical differential equations. Besides, the finite difference method is utilized for the ordinary differential equation in the models. Moreover, by the theory and technique of prior estimates for the differential equations, the convergence analyses and the optimal L2- norm error estimates are demonstrated.
基金supported by the National Natural Science Foundation of China (No. 20504012)the New Century Excellent Talents in University of China (No. NCET-07-0421)
文摘Adsorption is one of the most widely applied techniques for environmental remediation. Its kinetics are of great significance to evaluate the performance of a given adsorbent and gain insight into the underlying mechanisms. There are lots of references available concerning adsorption kinetics, and several mathematic models have been developed to describe adsorption reaction and diffusion processes. However, these models were frequently employed to fit the kinetic data in an unsuitable or improper manner. This is mainly because the boundary conditions of the associated models were, to a considerable extent, ignored for data modeling. Here we reviewed several widely-used adsorption kinetic models and paid more attention to their boundary conditions. We believe that the review is of certain significance and improvement for adsorption kinetic modeling.
基金This work was supported by the National Natural Science Foundation of China(Grant No.U1837601).
文摘Fiber-reinforced phenolic composite has become an ideal material for solid rocket motor’s(SRM)nozzle,because of its excellent high temperature resistance and ablation resistance.The physical and chemical properties of reinforcing fiber would significantly affect the cure reaction of phenolic(PF)resin,which results in the obvious difference between the cure characteristics of the fiberreinforced phenolic system and neat resin.To clarify the difference in cure reaction between fiber-reinforced phenolic system and PF resin,meanwhile,to obtain the kinetics of high silica glass fiber/phenolic(GF-HSi/PF)prepreg and carbon fiber/phenolic(CF/PF)prepreg,the dynamic experiments of PF resin,GF-HSi/PF prepreg and CF/PF prepreg are carried out by differential scanning calorimetry(DSC).Iso-conversional kinetics is proposed,and the activation energy is determined as a function of cure degree.The reaction model f(α)is obtained by introducing the kinetics compensation effect,founding that the f(α)of PF resin is influenced significantly by reinforcing fiber.The kinetics of three materials are determined by the model-fitting method,founding that the kinetic models of PF resin,GF-HSi/PF prepreg and CF/PF prepreg are a one-step autocatalytic model,two-step model from autocatalytic reaction to N-order reaction and three-step model from autocatalytic reaction to N-order reaction respectively.
基金Project(2020TJ-Q06)supported by Hunan Provincial Science&Technology Talent Support,ChinaProject(KQ1707017)supported by the Changsha Science&Technology,ChinaProject(2019CX005)supported by the Innovation Driven Project of the Central South University,China。
文摘Due to global energy depletion,solar energy technology has been widely used in the world.The output power of the solar energy systems is affected by solar radiation.Accurate short-term forecasting of solar radiation can ensure the safety of photovoltaic grids and improve the utilization efficiency of the solar energy systems.In the study,a new decomposition-boosting model using artificial intelligence is proposed to realize the solar radiation multi-step prediction.The proposed model includes four parts:signal decomposition(EWT),neural network(NARX),Adaboost and ARIMA.Three real solar radiation datasets from Changde,China were used to validate the efficiency of the proposed model.To verify the robustness of the multi-step prediction model,this experiment compared nine models and made 1,3,and 5 steps ahead predictions for the time series.It is verified that the proposed model has the best performance among all models.
基金国家自然科学基金，NKBRD of China，Doctor Foundation of Education Commission of China
文摘Firstly, using the improved homogeneous balance method, an auto-Darboux transformation (ADT) for the Brusselator reaction diffusion model is found. Based on the ADT, several exact solutions are obtained which contain some authors' results known. Secondly, by using a series of transformations, the model is reduced into a nonlinear reaction diffusion equation and then through using sine-cosine method, more exact solutions are found which contain soliton solutions.
文摘The reaction characteristics of phenolic hydroxyl group were studied under the conditions of direct coal liquefaction. 2-naphthol was used as a coal model compound in this study. Under the conditions of with and without catalysts, a series of experiments were conducted at different temperatures, pressures and reaction time. Gas chromatography-mass spectrometry and gas chromatography were used to identify and quantify the reactants and products respectively. The conversion of 2-naphthol rises with the increase of reaction temperature, initial pressure and catalyst amount. The results indicated that tem- perature had a significant effect on 2-naphthol conversion, which promoted the dehydroxylation reaction. However, initial pressure had an important influence on the hydrogenation of 2-naphthol and naphthalene. The iron catalyst plays a significant role of cracking instead of hydrogenation. It is concluded that the harsh reaction conditions of high temperature, high pressure, and more catalyst are conducive to promoting dehydroxylation of 2-naphthol. The reaction mechanism was put forward based the experimental results, in which 2-tetralone was an intermediate.
基金supported by National Nature Science Foundation of China(Nos.51161003 and 51561031)Nature Science Foundation of Guangxi Province(No.2018GXNSFAA138150)。
文摘The phase field crystal method and Continuum Modeling are applied to study the cooperative dislocation motion of the grain boundary(GB)migration,the manner of the nucleation of the grain and of the grain growth in two dimensions(2 D)under the deviatoric deformation at high temperature.Three types of the nucleation modes of new finding are observed by the phase field crystal simulation:The first mode of the nucleation is generated by the GB splitting into two sub-GBs;the second mode is of the reaction of the sub-GB dislocations,such as,the generation and annihilation of a pair of partial Frank sessile dislocation in 2 D.The process can be considered as the nucleation of dynamic recrystallization;the third mode is caused by two oncoming rows of the dislocations of these sub-GBs,crossing and passing each other to form new gap which is the nucleation place of the new deformed grain.The research is shown that due to the nucleation of different modes the mechanism of the grain growth by means of the sub-GB migration is different,and therefore,the grain growth rates are also different.Under the deviatoric deformation of the applied biaxial strain,the grain growth is faster than that of the grain growth without external applied stress.It is observed that the cooperative dislocation motion of the GB migration under the deviatoric deformation accompanies with local plastic flow and the state of the stress of the system changes sharply.When the system is in the process of recrystallized grain growth,the system energy is in an unstable state due to the release of the strain energy to cause that the reverse movement of the plastic flow occurs.The area growth of the deformed grain is approximately proportional to the strain square and also to the time square.The rule of the time square of the deformed grain growth can also be deduced by establishing the continuum dynamic equation of the biaxial strain-driven migration of the GB.The copper metal is taken as an example of the calculation,and the obtained result is a good agreement with that of the experiment.
基金the China Scholarship Council for the award of fellowship and funding(No.201806310128,201908510177)。
文摘Oxygen reduction reaction(ORR)has been disclosed in recent studies as a significant secondary cathodic process during magnesium corrosion.This work elaborates on the contribution of ORR to the total corrosion process of pure Mg at different impurity levels in NaCl electrolyte with the assistance of local techniques.A finite element based numerical model taking into account the contribution of ORR during the corrosion of the Mg test materials has been designed in this study considering the local oxygen concentration.Respective computational simulations were calibrated based on the experimental data and evaluated accordingly.Finally,the simultaneous monitoring of local concentration of H_(2) and O_(2),and the combined modeling study reveal the relation between ORR and hydrogen evolution reaction.
基金This work was financially supported by the National Natural Science Foundation of China (No. 50390090).
文摘The kinetic model for diffusion-controlled intermolecular reaction of homogenous polymer under steady shear was theoretically studied. The classic formalism and the concept of conformation ellipsoids were integrated to get a new equation, which directly correlates the rate constant with shear rate. It was found that the rate constant is not monotonic with shear rate. The scale of rate constant is N^-1.5 （N is the length of chains）, which is in consistent with de Gennes＇s result.
基金supported by the National Key Research and Development Program of China(Grant No.2018YFB2001002)。
文摘Based on the theory of first-order reaction kinetics,a thermal reaction kinetic model in integral form has been derive.To make the model more applicable,the effects of time and the conversion degree on the reaction rate parameters were considered.Two types of undetermined functions were used to compensate for the intrinsic variation of the reaction rate,and two types of correction methods are provided.The model was explained and verified using published experimental data of different polymer thermal reaction systems,and its effectiveness and wide adaptability were confirmed.For the given kinetic model,only one parameter needs to be determined.The proposed empirical model is expected to be used in the numerical simulation of polymer thermal reaction process.
基金This work was supported by the National Natural Science Foundation of China under Grant 51677169 and Grant 51637009 and by the Fundamental Research Funds for the Central Universities under Grant 2017QNA4016.
文摘This paper presents an exact analytical subdomain model of dual-stator consequent-pole permanent-magnet(DSCPPM)machines accounting for tooth-tips,which can accurately predict the armature reaction field distribution in DSCPPM machines.In the proposed subdomain model,the field domain is composed of four types of sub-regions,viz.magnets,outer/inner air gaps,slots and slot openings.The analytical expressions of vector potential in each sub-region are determined by boundary and interface conditions.In comparison to the analytically predicted results,the corresponding flux density field distributions computed by finite element(FE)method are analyzed,which confirms the excellent accuracy of the developed subdomain model.
基金Project(Kfkt2013-12)supported by Open Research Fund of Key Laboratory of High Performance Complex Manufacturing of Central South University,ChinaProject(2014002)supported by the Open Fund of Shanghai Key Laboratory of Digital Manufacture for Thin-walled Structures,ChinaProject(51375013)supported by the National Natural Science Foundation of China
文摘To gain a thorough understanding of the load state of parallel kinematic machines(PKMs), a methodology of elastodynamic modeling and joint reaction prediction is proposed. For this purpose, a Sprint Z3 model is used as a case study to illustrate the process of joint reaction analysis. The substructure synthesis method is applied to deriving an analytical elastodynamic model for the 3-PRS PKM device, in which the compliances of limbs and joints are considered. Each limb assembly is modeled as a spatial beam with non-uniform cross-section supported by lumped virtual springs at the centers of revolute and spherical joints. By introducing the deformation compatibility conditions between the limbs and the platform, the governing equations of motion of the system are obtained. After degenerating the governing equations into quasi-static equations, the effects of the gravity on system deflections and joint reactions are investigated with the purpose of providing useful information for the kinematic calibration and component strength calculations as well as structural optimizations of the 3-PRS PKM module. The simulation results indicate that the elastic deformation of the moving platform in the direction of gravity caused by gravity is quite large and cannot be ignored. Meanwhile, the distributions of joint reactions are axisymmetric and position-dependent. It is worthy to note that the proposed elastodynamic modeling method combines the benefits of accuracy of finite element method and concision of analytical method so that it can be used to predict the stiffness characteristics and joint reactions of a PKM throughout its entire workspace in a quick and accurate manner. Moreover, the present model can also be easily applied to evaluating the overall rigidity performance as well as statics of other PKMs with high efficiency after minor modifications.
文摘In this study a mathematical model of a small scale single pellet for the oxidative coupling of methane（OCM）over titanite pervoskite is developed.The method is based on a computational fluid dynamics（CFD）code which known as Fluent may be adopted to model the reactions that take place inside the porous catalyst pellet.The steady state single pellet model is coupled with a kinetic model and the intra-pellet concentration profiles of species are provided.Subsequent to achieving this goal,a nonlinear reaction network consisting of nine catalytic reactions and one gas phase reaction as an external program is successfully implemented to CFD-code as a reaction term in solving the equations.This study is based on the experimental design which is conducted in a differential reactor with a Sn/BaTiO3 catalyst（7-8 mesh） at atmospheric pressure,GHSV of 12000 h-1,ratio of methane to oxygen of 2,and three different temperatures of 1023,1048 and 1073 K.The modeling results such as selectivity and conversion at the pellet exit are in good agreement with the experimental data.Therefore,it is suggested that to achieve high yield in OCM process the modeling of the single pellet should be considered as the heart of catalytic fixed bed reactor.
