The performance of proton exchange membrane fuel cells depends heavily on the oxygen reduction reaction(ORR)at the cathode,for which platinum-based catalysts are currently the standard.The high cost and limited availa...The performance of proton exchange membrane fuel cells depends heavily on the oxygen reduction reaction(ORR)at the cathode,for which platinum-based catalysts are currently the standard.The high cost and limited availability of platinum have driven the search for alternative catalysts.While FeN4 single-atom catalysts have shown promising potential,their ORR activity needs to be further enhanced.In contrast,dual-atom catalysts(DACs)offer not only higher metal loading but also the ability to break the ORR scaling relations.However,the diverse local structures and tunable coordination environments of DACs create a vast chemical space,making large-scale computational screening challenging.In this study,we developed a graph neural network(GNN)-based framework to predict the ORR activity of Fe-based DACs,effectively addressing the challenges posed by variations in local catalyst structures.Our model,trained on a dataset of 180 catalysts,accurately predicted the Gibbs free energy of ORR intermediates and overpotentials,and identified 32 DACs with superior catalytic activity compared to FeN4 SAC.This approach not only advances the design of high-performance DACs,but also offers a powerful computational tool that can significantly reduce the time and cost of catalyst development,thereby accelerating the commercialization of fuel cell technologies.展开更多
The neural network partial least square (NNPLS) method was used to establish a robust reaction model for a multi-component catalyst of methane oxidative coupling. The details, including the learning algorithm, the num...The neural network partial least square (NNPLS) method was used to establish a robust reaction model for a multi-component catalyst of methane oxidative coupling. The details, including the learning algorithm, the number of hidden units of the inner network, activation function, initialization of the network weights and the principal components, are discussed. The results show that the structural organizations of inner neural network are 1-10-5-1, 1-8-4-1, 1-8-5-1, 1-7-4-1, 1-8-4-1, 1-8-6-1, respectively. The Levenberg-Marquardt method was used in the learning algorithm, and the central sigmoidal function is the activation function. Calculation results show that four principal components are convenient in the use of the multi-component catalyst modeling of methane oxidative coupling. Therefore a robust reaction model expressed by NNPLS succeeds in correlating the relations between elements in catalyst and catalytic reaction results. Compared with the direct network modeling, NNPLS model can be adjusted by experimental data and the calculation of the model is simpler and faster than that of the direct network model.展开更多
A new analytical method using Back-Propagation (BP) artificial neural network and kinetic spectrophotometry for simultaneous determination of iron and magnesium in tap water, the Yellow River water and seawater is est...A new analytical method using Back-Propagation (BP) artificial neural network and kinetic spectrophotometry for simultaneous determination of iron and magnesium in tap water, the Yellow River water and seawater is established. By conditional experiments, the optimum analytical conditions and parameters are obtained. Levenberg-Marquart (L-M) algorithm is used for calculation in BP neural network. The topological structure of three-layer BP ANN network architecture is chosen as 15-16-2 (nodes). The initial value of gradient coefficient μ is fixed at 0.001 and the increase factor and reduction factor of μ take the default values of the system. The data are processed by computers with our own programs written in MATLAB 7.0. The relative standard deviation of the calculated results for iron and manganese is 2.30% and 2.67% respectively. The results of standard addition method show that for the tap water, the recoveries of iron and manganese are in the ranges of 98.0%-104.3% and 96.5%-104.5%, and the RSD is in the range of 0.23%-0.98%; for the Yellow River water (Lijin district of Shandong Province), the recoveries of iron and manganese are in the ranges of 96.0%-101.0% and 98.7%-104.2%, and the RSD is in the range of 0.13%-2.52%; for the seawater in Qingdao offshore, the recoveries of iron and manganese are in the ranges of 95.3%-104.8% and 95.3%-104.7%, and the RSD is in the range of 0.14%-2.66%. It is found that 21 common cations and anions do not interfere with the determination of iron and manganese under the optimum experimental conditions. This method exhibits good reproducibility and high accuracy in the determination of iron and manganese and can be used for the simultaneous determination of iron and manganese in tap water and natural water. By using the established ANN- catalytic spectrophotometric method, the iron and manganese concentrations of the surface seawater at 11 sites in Qingdao offshore are determined and the level distribution maps of iron and manganese are drawn.展开更多
Catalytic cracking experiments of FCC cycle oil were carried out in a fixed fluidized bed reactor. Effects of reac- tion conditions, such as temperature, catalyst to oil ratio and weight hourly space velocity, were in...Catalytic cracking experiments of FCC cycle oil were carried out in a fixed fluidized bed reactor. Effects of reac- tion conditions, such as temperature, catalyst to oil ratio and weight hourly space velocity, were investigated. Hydrocarbon composition of gasoline was analyzed by gas chromatograph. Experimental results showed that conversion of cycle oil was low on account of its poor crackability performance, and the effect of reaction conditions on gasoline yield was obvi- ous. The paraffin content was very high in gasoline. Based on the experimental yields under different reaction conditions, a model for prediction of gasoline and diesel yields was established by radial basis function neural network (RBFNN). In the model, the product yield was viewed as function of reaction conditions. Particle swarm optimization (PSO) algorithm with global search capability was used to obtain optimal conditions for a highest yield of light oil. The results showed that the yield of gasoline and diesel predicted by RBF neural network agreed well with the experimental values. The optimized reac- tion conditions were obtained at a reaction temperature of around 520 ~C, a catalyst to oil ratio of 7.4 and a space velocity of 8 h~. The predicted total yield of gasoline and diesel reached 42.2% under optimized conditions.展开更多
A self-organizing radial basis function(RBF) neural network(SODM-RBFNN) was presented for predicting the production yields and operating optimization. Gradient descent algorithm was used to optimize the widths of RBF ...A self-organizing radial basis function(RBF) neural network(SODM-RBFNN) was presented for predicting the production yields and operating optimization. Gradient descent algorithm was used to optimize the widths of RBF neural network with the initial parameters obtained by k-means learning method. During the iteration procedure of the algorithm, the centers of the neural network were optimized by using the gradient method with these optimized width values. The computational efficiency was maintained by using the multi-threading technique. SODM-RBFNN consists of two RBF neural network models: one is a running model used to predict the product yields of fluid catalytic cracking unit(FCCU) and optimize its operating parameters; the other is a learning model applied to construct or correct a RBF neural network. The running model can be updated by the learning model according to an accuracy criterion. The simulation results of a five-lump kinetic model exhibit its accuracy and generalization capabilities, and practical application in FCCU illustrates its effectiveness.展开更多
With the rapid development of optical elements with large capacity and high speed, the network architecture is of great importance in determing the performance of wavelength division multiplexing passive optical netwo...With the rapid development of optical elements with large capacity and high speed, the network architecture is of great importance in determing the performance of wavelength division multiplexing passive optical network (WDM-PON). This paper proposes a switching struc^re based on the tunable wavelength converter (TWC) and the ar- rayed-waveguide grating (AWG) for WDM-PON, in order to provide the function of opitcal virtual private network (OVPN). Using the tunable wavelength converter technology, this switch structure is designed and works between the optical line terminal (OLT) and optical network units (ONUs) in the WDM-PON system. Moreover, the wavelength assignment of upstream/downstream can be realized and direct communication between ONUs is also allowed by privite wavelength channel. Simulation results show that the proposed TWC and AWG based switching structure is able to achieve OVPN function and to gain better performances in terms of bite error rate (BER) and time delay.展开更多
基金This work was supported by the National Natural Science Foundation of China(No.22473001)the Natural Science Funds for Distinguished Young Scholar of Anhui Province(1908085J08)the University An-nual Scientific Research Plan of Anhui Province(2022AH010013).
文摘The performance of proton exchange membrane fuel cells depends heavily on the oxygen reduction reaction(ORR)at the cathode,for which platinum-based catalysts are currently the standard.The high cost and limited availability of platinum have driven the search for alternative catalysts.While FeN4 single-atom catalysts have shown promising potential,their ORR activity needs to be further enhanced.In contrast,dual-atom catalysts(DACs)offer not only higher metal loading but also the ability to break the ORR scaling relations.However,the diverse local structures and tunable coordination environments of DACs create a vast chemical space,making large-scale computational screening challenging.In this study,we developed a graph neural network(GNN)-based framework to predict the ORR activity of Fe-based DACs,effectively addressing the challenges posed by variations in local catalyst structures.Our model,trained on a dataset of 180 catalysts,accurately predicted the Gibbs free energy of ORR intermediates and overpotentials,and identified 32 DACs with superior catalytic activity compared to FeN4 SAC.This approach not only advances the design of high-performance DACs,but also offers a powerful computational tool that can significantly reduce the time and cost of catalyst development,thereby accelerating the commercialization of fuel cell technologies.
文摘The neural network partial least square (NNPLS) method was used to establish a robust reaction model for a multi-component catalyst of methane oxidative coupling. The details, including the learning algorithm, the number of hidden units of the inner network, activation function, initialization of the network weights and the principal components, are discussed. The results show that the structural organizations of inner neural network are 1-10-5-1, 1-8-4-1, 1-8-5-1, 1-7-4-1, 1-8-4-1, 1-8-6-1, respectively. The Levenberg-Marquardt method was used in the learning algorithm, and the central sigmoidal function is the activation function. Calculation results show that four principal components are convenient in the use of the multi-component catalyst modeling of methane oxidative coupling. Therefore a robust reaction model expressed by NNPLS succeeds in correlating the relations between elements in catalyst and catalytic reaction results. Compared with the direct network modeling, NNPLS model can be adjusted by experimental data and the calculation of the model is simpler and faster than that of the direct network model.
文摘A new analytical method using Back-Propagation (BP) artificial neural network and kinetic spectrophotometry for simultaneous determination of iron and magnesium in tap water, the Yellow River water and seawater is established. By conditional experiments, the optimum analytical conditions and parameters are obtained. Levenberg-Marquart (L-M) algorithm is used for calculation in BP neural network. The topological structure of three-layer BP ANN network architecture is chosen as 15-16-2 (nodes). The initial value of gradient coefficient μ is fixed at 0.001 and the increase factor and reduction factor of μ take the default values of the system. The data are processed by computers with our own programs written in MATLAB 7.0. The relative standard deviation of the calculated results for iron and manganese is 2.30% and 2.67% respectively. The results of standard addition method show that for the tap water, the recoveries of iron and manganese are in the ranges of 98.0%-104.3% and 96.5%-104.5%, and the RSD is in the range of 0.23%-0.98%; for the Yellow River water (Lijin district of Shandong Province), the recoveries of iron and manganese are in the ranges of 96.0%-101.0% and 98.7%-104.2%, and the RSD is in the range of 0.13%-2.52%; for the seawater in Qingdao offshore, the recoveries of iron and manganese are in the ranges of 95.3%-104.8% and 95.3%-104.7%, and the RSD is in the range of 0.14%-2.66%. It is found that 21 common cations and anions do not interfere with the determination of iron and manganese under the optimum experimental conditions. This method exhibits good reproducibility and high accuracy in the determination of iron and manganese and can be used for the simultaneous determination of iron and manganese in tap water and natural water. By using the established ANN- catalytic spectrophotometric method, the iron and manganese concentrations of the surface seawater at 11 sites in Qingdao offshore are determined and the level distribution maps of iron and manganese are drawn.
基金support of the Chinese National Program for Fundamental Research and Development(973 program)(2012CB215006)
文摘Catalytic cracking experiments of FCC cycle oil were carried out in a fixed fluidized bed reactor. Effects of reac- tion conditions, such as temperature, catalyst to oil ratio and weight hourly space velocity, were investigated. Hydrocarbon composition of gasoline was analyzed by gas chromatograph. Experimental results showed that conversion of cycle oil was low on account of its poor crackability performance, and the effect of reaction conditions on gasoline yield was obvi- ous. The paraffin content was very high in gasoline. Based on the experimental yields under different reaction conditions, a model for prediction of gasoline and diesel yields was established by radial basis function neural network (RBFNN). In the model, the product yield was viewed as function of reaction conditions. Particle swarm optimization (PSO) algorithm with global search capability was used to obtain optimal conditions for a highest yield of light oil. The results showed that the yield of gasoline and diesel predicted by RBF neural network agreed well with the experimental values. The optimized reac- tion conditions were obtained at a reaction temperature of around 520 ~C, a catalyst to oil ratio of 7.4 and a space velocity of 8 h~. The predicted total yield of gasoline and diesel reached 42.2% under optimized conditions.
基金Projects(60974031,60704011,61174128)supported by the National Natural Science Foundation of China
文摘A self-organizing radial basis function(RBF) neural network(SODM-RBFNN) was presented for predicting the production yields and operating optimization. Gradient descent algorithm was used to optimize the widths of RBF neural network with the initial parameters obtained by k-means learning method. During the iteration procedure of the algorithm, the centers of the neural network were optimized by using the gradient method with these optimized width values. The computational efficiency was maintained by using the multi-threading technique. SODM-RBFNN consists of two RBF neural network models: one is a running model used to predict the product yields of fluid catalytic cracking unit(FCCU) and optimize its operating parameters; the other is a learning model applied to construct or correct a RBF neural network. The running model can be updated by the learning model according to an accuracy criterion. The simulation results of a five-lump kinetic model exhibit its accuracy and generalization capabilities, and practical application in FCCU illustrates its effectiveness.
基金supported by the National High Technical Research and Development Program of China(No.2012AA050804)
文摘With the rapid development of optical elements with large capacity and high speed, the network architecture is of great importance in determing the performance of wavelength division multiplexing passive optical network (WDM-PON). This paper proposes a switching struc^re based on the tunable wavelength converter (TWC) and the ar- rayed-waveguide grating (AWG) for WDM-PON, in order to provide the function of opitcal virtual private network (OVPN). Using the tunable wavelength converter technology, this switch structure is designed and works between the optical line terminal (OLT) and optical network units (ONUs) in the WDM-PON system. Moreover, the wavelength assignment of upstream/downstream can be realized and direct communication between ONUs is also allowed by privite wavelength channel. Simulation results show that the proposed TWC and AWG based switching structure is able to achieve OVPN function and to gain better performances in terms of bite error rate (BER) and time delay.