In order to solve the non-linear and high-dimensional optimization problems more effectively, an improved self-adaptive membrane computing(ISMC) optimization algorithm was proposed. The proposed ISMC algorithm applied...In order to solve the non-linear and high-dimensional optimization problems more effectively, an improved self-adaptive membrane computing(ISMC) optimization algorithm was proposed. The proposed ISMC algorithm applied improved self-adaptive crossover and mutation formulae that can provide appropriate crossover operator and mutation operator based on different functions of the objects and the number of iterations. The performance of ISMC was tested by the benchmark functions. The simulation results for residue hydrogenating kinetics model parameter estimation show that the proposed method is superior to the traditional intelligent algorithms in terms of convergence accuracy and stability in solving the complex parameter optimization problems.展开更多
Membrane electrode assembly(MEA)is widely considered to be the most promising type of electrolyzer for the practical application of electrochemical CO_(2) reduction reaction(CO_(2)RR).In MEAs,a square-shaped cross-sec...Membrane electrode assembly(MEA)is widely considered to be the most promising type of electrolyzer for the practical application of electrochemical CO_(2) reduction reaction(CO_(2)RR).In MEAs,a square-shaped cross-section in the flow channel is normally adopted,the configuration optimization of which could potentially enhance the performance of the electrolyzer.This paper describes the numerical simulation study on the impact of the flow-channel cross-section shapes in the MEA electrolyzer for CO_(2)RR.The results show that wide flow channels with low heights are beneficial to the CO_(2)RR by providing a uniform flow field of CO_(2),especially at high current densities.Moreover,the larger the electrolyzer,the more significant the effect is.This study provides a theoretical basis for the design of high-performance MEA electrolyzers for CO_(2)RR.展开更多
Separating He from CH_(4)or N_(2)is crucial for natural gas He extraction,a prevailing industrial approach.Herein,molecular simulation and machine learning(ML)were combined to screen 801 experimentally synthesized COF...Separating He from CH_(4)or N_(2)is crucial for natural gas He extraction,a prevailing industrial approach.Herein,molecular simulation and machine learning(ML)were combined to screen 801 experimentally synthesized COFs for He/CH_(4)and He/N_(2)separation,either by means of adsorption or membrane separation.Top 10 COFs for 4 different gas separation purposes(CH_(4)/He or N_(2)/He separation with either adsorption or membrane)were identified respectively.The highest adsorption performance score(APSmix,defined as the product of working capacity and adsorption selectivity for mixture gas)reached 447.88 mol/kg and 49.45 mol/kg for CH_(4)/He and N_(2)/He,with corresponding adsorption selectivity of 115.56 and 30.33.He permeabilities of 1.5×10^(6)or 1.2×10^(6)Barrer were achieved for equimolar He/CH_(4)or He/N_(2)mixture gas separations,accompanied by permselectivity of 5.47 and 11.80 well surpassing 2008 Robeson's upper bound.Best performing COFs for adsorption separation are 3D COFs with pore diameter below 0.8 nm while those for membrane separation are 2D COFs with large pores.Additionally,ML models were developed to predict separation performance,with key descriptors identified.The mechanism for how COFs'structure affects their separation performance was also revealed.展开更多
Stack-integrated methanol steam reformer(MSR)/high-temperature proton exchange membrane fuel cell(HT-PEMFC)systems enable simultaneous hydrogen production and power generation within monolithic devices,significantly r...Stack-integrated methanol steam reformer(MSR)/high-temperature proton exchange membrane fuel cell(HT-PEMFC)systems enable simultaneous hydrogen production and power generation within monolithic devices,significantly reducing system complexity and costs.However,in situ heat exchange between endothermic reforming layers and exothermic fuel cell layers creates complex thermal interactions under variable loads,posing a critical challenge to stable operation.Here,we systematically evaluate the adiabatic operational limits of a fully coupled stack-integrated MSR/HT-PEMFC using three-dimensional computational fluid dynamics.Although thermoneutral operation can be achieved at 0.4 A/cm^(2) under isothermal conditions,adiabatic operation introduces temperature gradients exceeding 30℃ and elevates reformate carbon monoxide(CO)concentrations beyond 2000×10^(−6),which can irreversibly degrade fuel cell performance.Parametric analysis reveals a critical trade-off:reducing voltage or increasing methanol feed rates lowers CO levels by 38%but degrades system efficiency by 15%,highlighting an inherent safety–efficiency conflict in adiabatic systems.These findings underscore the necessity of coordinated voltage and methanol feed flow regulation,as well as strategic decoupling of MSR and PEMFC for practical implementation.展开更多
基金Projects(61203020,61403190)supported by the National Natural Science Foundation of ChinaProject(BK20141461)supported by the Jiangsu Province Natural Science Foundation,China
文摘In order to solve the non-linear and high-dimensional optimization problems more effectively, an improved self-adaptive membrane computing(ISMC) optimization algorithm was proposed. The proposed ISMC algorithm applied improved self-adaptive crossover and mutation formulae that can provide appropriate crossover operator and mutation operator based on different functions of the objects and the number of iterations. The performance of ISMC was tested by the benchmark functions. The simulation results for residue hydrogenating kinetics model parameter estimation show that the proposed method is superior to the traditional intelligent algorithms in terms of convergence accuracy and stability in solving the complex parameter optimization problems.
基金the National Key R&D Program of China(No.2021YFA1501503)the National Natural Science Foundation of China(Nos.22250008,22121004,22108197)+3 种基金the Haihe Laboratory of Sustainable Chemical Transformations(No.CYZC202107)the Natural Science Foundation of Tianjin City(No.21JCZXJC00060)the Program of Introducing Talents of Discipline to Universities(No.BP0618007)the Xplorer Prize for financial support。
文摘Membrane electrode assembly(MEA)is widely considered to be the most promising type of electrolyzer for the practical application of electrochemical CO_(2) reduction reaction(CO_(2)RR).In MEAs,a square-shaped cross-section in the flow channel is normally adopted,the configuration optimization of which could potentially enhance the performance of the electrolyzer.This paper describes the numerical simulation study on the impact of the flow-channel cross-section shapes in the MEA electrolyzer for CO_(2)RR.The results show that wide flow channels with low heights are beneficial to the CO_(2)RR by providing a uniform flow field of CO_(2),especially at high current densities.Moreover,the larger the electrolyzer,the more significant the effect is.This study provides a theoretical basis for the design of high-performance MEA electrolyzers for CO_(2)RR.
基金the support from the Natural Science Foundation of China(U23A20115)the Natural Science Foundation of China(22368027,22078104)+4 种基金Science and Technology Key Project of Guangdong Province(2025B0101060003)the Natural Science Foundation of Guangdong Province(2024A1515012725,2024A1515012724)Guangzhou Municipal Science and Technology Project(2024A04J6251)State Key Laboratory of Pulp and Paper Engineering 2024ZD03Fundamental Research Funds for the Central Universities(2025ZYGXZR023)。
文摘Separating He from CH_(4)or N_(2)is crucial for natural gas He extraction,a prevailing industrial approach.Herein,molecular simulation and machine learning(ML)were combined to screen 801 experimentally synthesized COFs for He/CH_(4)and He/N_(2)separation,either by means of adsorption or membrane separation.Top 10 COFs for 4 different gas separation purposes(CH_(4)/He or N_(2)/He separation with either adsorption or membrane)were identified respectively.The highest adsorption performance score(APSmix,defined as the product of working capacity and adsorption selectivity for mixture gas)reached 447.88 mol/kg and 49.45 mol/kg for CH_(4)/He and N_(2)/He,with corresponding adsorption selectivity of 115.56 and 30.33.He permeabilities of 1.5×10^(6)or 1.2×10^(6)Barrer were achieved for equimolar He/CH_(4)or He/N_(2)mixture gas separations,accompanied by permselectivity of 5.47 and 11.80 well surpassing 2008 Robeson's upper bound.Best performing COFs for adsorption separation are 3D COFs with pore diameter below 0.8 nm while those for membrane separation are 2D COFs with large pores.Additionally,ML models were developed to predict separation performance,with key descriptors identified.The mechanism for how COFs'structure affects their separation performance was also revealed.
基金the National Key R&D Program of China(No.2022YFB3805504)Shanghai Pilot Program for Basic Research(No.22TQ1400100-7)+2 种基金the Basic Research Program of Science and Technology Commission of Shanghai Municipality(No.22JC1400600)the Fundamental Research Funds for the Central Universities.C.Cao acknowledges the funding from Natural Science Foundation of Shanghai(No.24ZR1414900)the State Key Laboratory of Industrial Control Technology(No.ICT2024A27).
文摘Stack-integrated methanol steam reformer(MSR)/high-temperature proton exchange membrane fuel cell(HT-PEMFC)systems enable simultaneous hydrogen production and power generation within monolithic devices,significantly reducing system complexity and costs.However,in situ heat exchange between endothermic reforming layers and exothermic fuel cell layers creates complex thermal interactions under variable loads,posing a critical challenge to stable operation.Here,we systematically evaluate the adiabatic operational limits of a fully coupled stack-integrated MSR/HT-PEMFC using three-dimensional computational fluid dynamics.Although thermoneutral operation can be achieved at 0.4 A/cm^(2) under isothermal conditions,adiabatic operation introduces temperature gradients exceeding 30℃ and elevates reformate carbon monoxide(CO)concentrations beyond 2000×10^(−6),which can irreversibly degrade fuel cell performance.Parametric analysis reveals a critical trade-off:reducing voltage or increasing methanol feed rates lowers CO levels by 38%but degrades system efficiency by 15%,highlighting an inherent safety–efficiency conflict in adiabatic systems.These findings underscore the necessity of coordinated voltage and methanol feed flow regulation,as well as strategic decoupling of MSR and PEMFC for practical implementation.
