Sequential-modular-based process flowsheeting software remains an indispensable tool for process design,control,and optimization.Yet,as the process industry advances in intelligent operation and maintenance,convention...Sequential-modular-based process flowsheeting software remains an indispensable tool for process design,control,and optimization.Yet,as the process industry advances in intelligent operation and maintenance,conventional sequential-modular-based process-simulation techniques present challenges regarding computationally intensive calculations and significant central processing unit(CPU)time requirements,particularly in large-scale design and optimization tasks.To address these challenges,this paper proposes a novel process-simulation parallel computing framework(PSPCF).This framework achieves layered parallelism in recycling processes at the unit operation level.Notably,PSPCF introduces a groundbreaking concept of formulating simulation problems as task graphs and utilizes Taskflow,an advanced task graph computing system,for hierarchical parallel scheduling and the execution of unit operation tasks.PSPCF also integrates an advanced work-stealing scheme to automatically balance thread resources with the demanding workload of unit operation tasks.For evaluation,both a simpler parallel column process and a more complex cracked gas separation process were simulated on a flowsheeting platform using PSPCF.The framework demonstrates significant time savings,achieving over 60%reduction in processing time for the simpler process and a 35%–40%speed-up for the more complex separation process.展开更多
Catalytic amine-solvent regeneration has been validated as an energy-saving strategy for CO_(2) chemisorption by boosting reaction kinetics under mild conditions.The upscale performance evaluation and longterm durabil...Catalytic amine-solvent regeneration has been validated as an energy-saving strategy for CO_(2) chemisorption by boosting reaction kinetics under mild conditions.The upscale performance evaluation and longterm durability are indispensable steps for industrial application but have been scarcely reported thus far.Here,we report a ZrO_(2)/Al_(2)O_(3) pack catalyst that possesses strong metal oxide-support interactions,a porous structure,active and stable Zr-O-Al coordination,promoted proton transfer and a 40.7% decrease in the energy activation of carbamate decomposition,which significantly accelerates CO_(2) desorption kinetics.The upscale experiment and cost evaluation based on industrial flue gas revealed that the use of packing catalysts can reduce energy consumption by 27.56% and optimize the overall cost by 10.49%.The active sites present excellent stability in alkaline solvents.This work is the first to investigate the ability of high-technology readiness(technology readiness level at 6(TRL 6))for catalytic aminesolvent regeneration,providing valuable insights for potential applications involving efficient CO_(2) capture with catalyst assistance.展开更多
This paper describes a simple, easy process for screening microorganisms, and introduces a laboratory simulation device and process of microbial enhanced oil recovery (MEOR) , which is a necessary research step for t...This paper describes a simple, easy process for screening microorganisms, and introduces a laboratory simulation device and process of microbial enhanced oil recovery (MEOR) , which is a necessary research step for trial in oilfields. The MEOR mechanism and the influence of adsorption, diffusion, metabolism, nutrition, porosity, and permeability are analyzed. The research indicates that different microbes have different efficiencies in EOR and that different culture types play different roles in EOR. The effect of syrup is better than that of glucose, and larger porosity is favorable to the reproduction and growth of microbes, thereby improving the oil recovery. Using crude oil as a single carbon source is more appreciable because of the decrease in cost of oil recovery. At the end of this paper, the development of polymerase chain reaction (PCR) for the future is discussed.展开更多
Simulations of photoresist etching,aerial image,exposure,and post-bake processes are integrated to obtain a photolithography process simulation for microelectromechanical system（MEMS） and integrated circuit（IC） fa...Simulations of photoresist etching,aerial image,exposure,and post-bake processes are integrated to obtain a photolithography process simulation for microelectromechanical system（MEMS） and integrated circuit（IC） fabrication based on three-dimensional （3D） cellular automata（CA）. The simulation results agree well with available experimental results. This indicates that the 3D dynamic CA model for the photoresist etching simulation and the 3D CA model for the post-bake simulation could be useful for the monolithic simulation of various lithography processes. This is determined to be useful for the device-sized fabrication process simulation of IC and MEMS.展开更多
Considering the deficiency in milling process parameters selection, based on the modelling of dynamic milling force and the deduction of chatter stability limits, the chatter stability lobes simulation program for mil...Considering the deficiency in milling process parameters selection, based on the modelling of dynamic milling force and the deduction of chatter stability limits, the chatter stability lobes simulation program for milling is developed with MAT- LAB. The simulation optimization application software of dynamics was designed using engineering simulation software Visio Basic. The chatter stability lobes for milling, which can be used as an instruction guide for the selection of process parameters, are simulated with frequency response functions （FRFs） gained by hammer test. The validation and accuracy of the simulation algorithm are verified by experiments. The simulation method has been used in a factory with an excellent application effect.展开更多
The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like ...The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like screening model. Association pathway and dissocia-tion pathway were investigated by the comparison of several energies. The cleavage energy of Pd（PR3）2 complex was calculated, as well as the oxidative addition reaction barrier energy of Pd（PR3）n （n=1,2） with aryl bromide in N,N-dimethylformamide solvent. This study proved that the ligands volume possessed a great impact on the mechanism of oxidative addition： less bulky ligand palladium associated with aryl bromide via two donor ligands,but larger bulky ligand palladium coordinated via monoligand.展开更多
Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H fil...Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H films were investi- gated by atomic force microscopy. According to the scaling theory, the growth exponent β≈0.67, the roughness exponent α≈0.80,and the dynamic exponent 1/z = 0.40 are obtained. These scaling exponents cannot be explained well by the known growth models. An attempt at Monte Carlo simulation has been made to describe the growth process of μc-Si： H film using a particle reemission model where the incident flux distribution,the type and concentration of growth radical, and sticking,reemission,shadowing mechanisms all contributed to the growing morphology.展开更多
This paper presented a comparative study of monoethanolamine （MEA） and diethanolamine （DEA） for post- combustion CO2 capture （PCC） process with different process configurations to study the interaction effect be...This paper presented a comparative study of monoethanolamine （MEA） and diethanolamine （DEA） for post- combustion CO2 capture （PCC） process with different process configurations to study the interaction effect between solvent and process. The steady state process model of the conventional MEA-based PCC process was developed in Pro/II and was validated with the experimental data. Then ten different process configurations were simulated for both MEA and DEA. Their performances in energy consumption were compared in terms of reboiler duty and total equivalent work. The results show that DEA generally has better thermal performances than MEA for all these ten process configurations. Seven process configurations provide 0.38%-4.61% total energy saving compared with the conventional PCC process for MEA, and other two configurations are not favourable. For DEA, except one configuration, other process configurations have 0.27%-4.50% total energy saving. This work also analyzed the sensitivities of three key parameters （amine concentration, stripper pressure and lean solvent loading） in conventional process and five process modifications to show optimization strategy.展开更多
Against the realistic background of excess production capacity, product structure imbalance, and high material and energy consumption in steel enterprises, the implementation of operation optimization for the steel ma...Against the realistic background of excess production capacity, product structure imbalance, and high material and energy consumption in steel enterprises, the implementation of operation optimization for the steel manufacturing process is essential to reduce the production cost, increase the production or energy efficiency, and improve production management. In this study, the operation optimization problem of the steel manufacturing process, which needed to go through a complex production organization from customers' orders to workshop production, was analyzed. The existing research on the operation optimization techniques, including process simulation, production planning, production scheduling, interface scheduling, and scheduling of auxiliary equipment, was reviewed. The literature review reveals that, although considerable research has been conducted to optimize the operation of steel production, these techniques are usually independent and unsystematic.Therefore, the future work related to operation optimization of the steel manufacturing process based on the integration of multi technologies and the intersection of multi disciplines were summarized.展开更多
The production of polyvinyl chloride by calcium carbide method is a typical chemical process with high coal consumption,leading to massive flue gas and carbide slag emissions.Currently,the carbide slag with high CaO c...The production of polyvinyl chloride by calcium carbide method is a typical chemical process with high coal consumption,leading to massive flue gas and carbide slag emissions.Currently,the carbide slag with high CaO content is usually stacked in residue field,easily draining away with the rain and corroding the soil.In this work,we coupled the treatment of flue gas and carbide slag to propose a facile CO_(2)mineralization route to prepare light calcium carbonate.And the route feasibility was comprehensively evaluated via experiments and simulation.Through experimental investigation,the Ca^(2+) leaching and mineralization reaction parameters were determined.Based on the experiment,a process was built and optimized through Aspen Plus,and the energy was integrated to obtain the overall process energy and material consumption.Finally,the net CO_(2)emission reduction rate of the entire process through the life-cycle assessment method was analyzed.Moreover,the relationship between the parameters and the CO_(2)emission life-cycle assessment was established.The final optimization results showed that the mineralization process required 1154.69 kW·h·(t CO_(2))^(-1) of energy(including heat energy of 979.32 kW·h·(t CO_(2))^(-1) and electrical energy of 175.37 kW·h·(t CO_(2))^(-1)),and the net CO_(2)emission reduction rate was 35.8%.The light CaCO_(3)product can be sold as a high value-added product.According to preliminary economic analysis,the profit of mineralizing can reach more than 2,100 CNY·(t CO_(2))^(-1).展开更多
The recent works on the development of computational mass transfer （CMT） method and its applications in chemical process simulation are reviewed. Some development strategies and challenges in future research are als...The recent works on the development of computational mass transfer （CMT） method and its applications in chemical process simulation are reviewed. Some development strategies and challenges in future research are also discussed.展开更多
To improve the dust removal performance of the wet electrostatic precipitator(WESP), a flow field optimization scheme was proposed via CFD simulation in different scales. The simplified models of perforated and collec...To improve the dust removal performance of the wet electrostatic precipitator(WESP), a flow field optimization scheme was proposed via CFD simulation in different scales. The simplified models of perforated and collection plates were determined firstly. Then the model parameters for the resistance of perforated and collection plates, obtained by small-scale flow simulation, were validated by medium-scale experiments. Through the comparison of the resistance and velocity distribution between simulation results and experimental data, the simplified model is proved to present the resistance characteristics of perforated and collection plates accurately. Numerical results show that after optimization, both the flow rate and the pressure drop in the upper room of electric field regions are basically equivalent to those of the lower room, and the velocity distribution in flue inlet of WESP becomes more uniform. Through the application in practice, the effectiveness and reliability of the optimization scheme are proved, which can provide valuable reference for further optimization of WESP.展开更多
Coal bed methane has been considered as an important energy resource.One major difficulty of purifying coal bed methane comes from the similar physical properties of CH_4 and N_2.The ZIF-8/water-glycol slurry was used...Coal bed methane has been considered as an important energy resource.One major difficulty of purifying coal bed methane comes from the similar physical properties of CH_4 and N_2.The ZIF-8/water-glycol slurry was used as a medium to separate coal bed methane by fluidifying the solid adsorbent material.The sorption equilibrium experiment of binary mixture(CH_4/N_2)and slurry was conducted.The selectivity of CH_4 to N_2 is within the range of 2-6,which proved the feasibility of the slurry separation method.The modified Langmuir equation was used to describe the gas-slurry phase equilibrium behavior,and the calculated results were in good agreement with the experimental data.A continuous absorption-adsorption and desorption process on the separation of CH_4/N_2 in slurry is proposed and its mathematical model is also developed.Sensitivity analysis is conducted to determine the operation conditions and the energy performance of the proposed process was also evaluated.Feed gas contains 30 mol%of methane and the methane concentration in product gas is 95.46 mol%with the methane recovery ratio of 90.74%.The total energy consumption for per unit volume of product gas is determined as 1.846 kWh Nm^(-3).Experimental results and process simulation provide basic data for the design and operation of pilot and industrial plant.展开更多
基金supported by the National Key Research and Development Program of China(2022YFB3305900)the National Natural Science Foundation of China(Key Program)(62136003)+2 种基金the National Natural Science Foundation of China(62394345)the Major Science and Technology Projects of Longmen Laboratory(LMZDXM202206)the Fundamental Research Funds for the Central Universities.
文摘Sequential-modular-based process flowsheeting software remains an indispensable tool for process design,control,and optimization.Yet,as the process industry advances in intelligent operation and maintenance,conventional sequential-modular-based process-simulation techniques present challenges regarding computationally intensive calculations and significant central processing unit(CPU)time requirements,particularly in large-scale design and optimization tasks.To address these challenges,this paper proposes a novel process-simulation parallel computing framework(PSPCF).This framework achieves layered parallelism in recycling processes at the unit operation level.Notably,PSPCF introduces a groundbreaking concept of formulating simulation problems as task graphs and utilizes Taskflow,an advanced task graph computing system,for hierarchical parallel scheduling and the execution of unit operation tasks.PSPCF also integrates an advanced work-stealing scheme to automatically balance thread resources with the demanding workload of unit operation tasks.For evaluation,both a simpler parallel column process and a more complex cracked gas separation process were simulated on a flowsheeting platform using PSPCF.The framework demonstrates significant time savings,achieving over 60%reduction in processing time for the simpler process and a 35%–40%speed-up for the more complex separation process.
基金supported by the National Natural Science Foundation of China(52300134 and 22106084)the China Postdoctoral Science Foundation(2022TQ0175,2023M741931,and 2022T150350).
文摘Catalytic amine-solvent regeneration has been validated as an energy-saving strategy for CO_(2) chemisorption by boosting reaction kinetics under mild conditions.The upscale performance evaluation and longterm durability are indispensable steps for industrial application but have been scarcely reported thus far.Here,we report a ZrO_(2)/Al_(2)O_(3) pack catalyst that possesses strong metal oxide-support interactions,a porous structure,active and stable Zr-O-Al coordination,promoted proton transfer and a 40.7% decrease in the energy activation of carbamate decomposition,which significantly accelerates CO_(2) desorption kinetics.The upscale experiment and cost evaluation based on industrial flue gas revealed that the use of packing catalysts can reduce energy consumption by 27.56% and optimize the overall cost by 10.49%.The active sites present excellent stability in alkaline solvents.This work is the first to investigate the ability of high-technology readiness(technology readiness level at 6(TRL 6))for catalytic aminesolvent regeneration,providing valuable insights for potential applications involving efficient CO_(2) capture with catalyst assistance.
文摘This paper describes a simple, easy process for screening microorganisms, and introduces a laboratory simulation device and process of microbial enhanced oil recovery (MEOR) , which is a necessary research step for trial in oilfields. The MEOR mechanism and the influence of adsorption, diffusion, metabolism, nutrition, porosity, and permeability are analyzed. The research indicates that different microbes have different efficiencies in EOR and that different culture types play different roles in EOR. The effect of syrup is better than that of glucose, and larger porosity is favorable to the reproduction and growth of microbes, thereby improving the oil recovery. Using crude oil as a single carbon source is more appreciable because of the decrease in cost of oil recovery. At the end of this paper, the development of polymerase chain reaction (PCR) for the future is discussed.
文摘Simulations of photoresist etching,aerial image,exposure,and post-bake processes are integrated to obtain a photolithography process simulation for microelectromechanical system（MEMS） and integrated circuit（IC） fabrication based on three-dimensional （3D） cellular automata（CA）. The simulation results agree well with available experimental results. This indicates that the 3D dynamic CA model for the photoresist etching simulation and the 3D CA model for the post-bake simulation could be useful for the monolithic simulation of various lithography processes. This is determined to be useful for the device-sized fabrication process simulation of IC and MEMS.
基金Tianjin Municipal Association of Higher Vocational&Technical Education Projects(No.XIV412)
文摘Considering the deficiency in milling process parameters selection, based on the modelling of dynamic milling force and the deduction of chatter stability limits, the chatter stability lobes simulation program for milling is developed with MAT- LAB. The simulation optimization application software of dynamics was designed using engineering simulation software Visio Basic. The chatter stability lobes for milling, which can be used as an instruction guide for the selection of process parameters, are simulated with frequency response functions （FRFs） gained by hammer test. The validation and accuracy of the simulation algorithm are verified by experiments. The simulation method has been used in a factory with an excellent application effect.
基金This work was supported by the National Natural Science Foundation of China （No.20776089） and the New Century Excellent Talents Program of Ministry of Education （No.NCET-05-0783）. The State Key Laboratory of Polymer Materials Engineering in Sichuan University was acknowledged for providing dmol3 modules and Prof. Ying Xue, Xiang-yuan Li, and Quan Zhu were grateful for the useful discussions.
文摘The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like screening model. Association pathway and dissocia-tion pathway were investigated by the comparison of several energies. The cleavage energy of Pd（PR3）2 complex was calculated, as well as the oxidative addition reaction barrier energy of Pd（PR3）n （n=1,2） with aryl bromide in N,N-dimethylformamide solvent. This study proved that the ligands volume possessed a great impact on the mechanism of oxidative addition： less bulky ligand palladium associated with aryl bromide via two donor ligands,but larger bulky ligand palladium coordinated via monoligand.
文摘Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H films were investi- gated by atomic force microscopy. According to the scaling theory, the growth exponent β≈0.67, the roughness exponent α≈0.80,and the dynamic exponent 1/z = 0.40 are obtained. These scaling exponents cannot be explained well by the known growth models. An attempt at Monte Carlo simulation has been made to describe the growth process of μc-Si： H film using a particle reemission model where the incident flux distribution,the type and concentration of growth radical, and sticking,reemission,shadowing mechanisms all contributed to the growing morphology.
文摘This paper presented a comparative study of monoethanolamine （MEA） and diethanolamine （DEA） for post- combustion CO2 capture （PCC） process with different process configurations to study the interaction effect between solvent and process. The steady state process model of the conventional MEA-based PCC process was developed in Pro/II and was validated with the experimental data. Then ten different process configurations were simulated for both MEA and DEA. Their performances in energy consumption were compared in terms of reboiler duty and total equivalent work. The results show that DEA generally has better thermal performances than MEA for all these ten process configurations. Seven process configurations provide 0.38%-4.61% total energy saving compared with the conventional PCC process for MEA, and other two configurations are not favourable. For DEA, except one configuration, other process configurations have 0.27%-4.50% total energy saving. This work also analyzed the sensitivities of three key parameters （amine concentration, stripper pressure and lean solvent loading） in conventional process and five process modifications to show optimization strategy.
基金financially supported by the National Natural Science Foundation of China (No.51734004)the National Key Research and Development Program of China (No.2017YFB0304005)the National Natural Science Foundation of China (No.51474044)。
文摘Against the realistic background of excess production capacity, product structure imbalance, and high material and energy consumption in steel enterprises, the implementation of operation optimization for the steel manufacturing process is essential to reduce the production cost, increase the production or energy efficiency, and improve production management. In this study, the operation optimization problem of the steel manufacturing process, which needed to go through a complex production organization from customers' orders to workshop production, was analyzed. The existing research on the operation optimization techniques, including process simulation, production planning, production scheduling, interface scheduling, and scheduling of auxiliary equipment, was reviewed. The literature review reveals that, although considerable research has been conducted to optimize the operation of steel production, these techniques are usually independent and unsystematic.Therefore, the future work related to operation optimization of the steel manufacturing process based on the integration of multi technologies and the intersection of multi disciplines were summarized.
基金the support from National Natural Science Foundation of China(22078208)the Major Science and Technology Projects of Inner Mongolia Autonomous Region(2020ZD0025)China Chengda Engineering Co.,Ltd.for its software support。
文摘The production of polyvinyl chloride by calcium carbide method is a typical chemical process with high coal consumption,leading to massive flue gas and carbide slag emissions.Currently,the carbide slag with high CaO content is usually stacked in residue field,easily draining away with the rain and corroding the soil.In this work,we coupled the treatment of flue gas and carbide slag to propose a facile CO_(2)mineralization route to prepare light calcium carbonate.And the route feasibility was comprehensively evaluated via experiments and simulation.Through experimental investigation,the Ca^(2+) leaching and mineralization reaction parameters were determined.Based on the experiment,a process was built and optimized through Aspen Plus,and the energy was integrated to obtain the overall process energy and material consumption.Finally,the net CO_(2)emission reduction rate of the entire process through the life-cycle assessment method was analyzed.Moreover,the relationship between the parameters and the CO_(2)emission life-cycle assessment was established.The final optimization results showed that the mineralization process required 1154.69 kW·h·(t CO_(2))^(-1) of energy(including heat energy of 979.32 kW·h·(t CO_(2))^(-1) and electrical energy of 175.37 kW·h·(t CO_(2))^(-1)),and the net CO_(2)emission reduction rate was 35.8%.The light CaCO_(3)product can be sold as a high value-added product.According to preliminary economic analysis,the profit of mineralizing can reach more than 2,100 CNY·(t CO_(2))^(-1).
基金Supported by the National Science Foundation of China（20736005）.ACKNOWLEDGEMENTSThe authors acknowledge the assistance from thestaff in the State Key Laboratories of Chemical Engineering （Tianjin University）.
文摘The recent works on the development of computational mass transfer （CMT） method and its applications in chemical process simulation are reviewed. Some development strategies and challenges in future research are also discussed.
文摘To improve the dust removal performance of the wet electrostatic precipitator(WESP), a flow field optimization scheme was proposed via CFD simulation in different scales. The simplified models of perforated and collection plates were determined firstly. Then the model parameters for the resistance of perforated and collection plates, obtained by small-scale flow simulation, were validated by medium-scale experiments. Through the comparison of the resistance and velocity distribution between simulation results and experimental data, the simplified model is proved to present the resistance characteristics of perforated and collection plates accurately. Numerical results show that after optimization, both the flow rate and the pressure drop in the upper room of electric field regions are basically equivalent to those of the lower room, and the velocity distribution in flue inlet of WESP becomes more uniform. Through the application in practice, the effectiveness and reliability of the optimization scheme are proved, which can provide valuable reference for further optimization of WESP.
基金The financial supports received from the National Natural Science Foundation of China(21522609,21636009 and 21878328)the National Key Research and Development Program of China(Nos.2017YFC0307302,2016YFC0304003)+1 种基金the Science Foundation of China University of Petroleum,Beijing(No.2462018BJC004)Beijing Science and Technology Program,China(No.Z181100005118010)。
文摘Coal bed methane has been considered as an important energy resource.One major difficulty of purifying coal bed methane comes from the similar physical properties of CH_4 and N_2.The ZIF-8/water-glycol slurry was used as a medium to separate coal bed methane by fluidifying the solid adsorbent material.The sorption equilibrium experiment of binary mixture(CH_4/N_2)and slurry was conducted.The selectivity of CH_4 to N_2 is within the range of 2-6,which proved the feasibility of the slurry separation method.The modified Langmuir equation was used to describe the gas-slurry phase equilibrium behavior,and the calculated results were in good agreement with the experimental data.A continuous absorption-adsorption and desorption process on the separation of CH_4/N_2 in slurry is proposed and its mathematical model is also developed.Sensitivity analysis is conducted to determine the operation conditions and the energy performance of the proposed process was also evaluated.Feed gas contains 30 mol%of methane and the methane concentration in product gas is 95.46 mol%with the methane recovery ratio of 90.74%.The total energy consumption for per unit volume of product gas is determined as 1.846 kWh Nm^(-3).Experimental results and process simulation provide basic data for the design and operation of pilot and industrial plant.
