A comprehensive mathematical model is developed to simulate the interactions of the complex processes that take place in typical catalytic chemical reactors. This mathematical model includes correlations representing ...A comprehensive mathematical model is developed to simulate the interactions of the complex processes that take place in typical catalytic chemical reactors. This mathematical model includes correlations representing various modes of mass transport and chemical reactions. To illustrate the application and value of this approach for reactor optimizations, the model is applied to the case of series reactions with a desirable intermediate compound and the risk of degradation of this compound if the process conditions are not optimized. The modeling results show that in such cases, which are very common in practice, replacing the conventional uniform catalyst distribution with a novel non-uniform distribution will significantly improve the performance of the reactor and the production of the desirable compound. Various catalyst distribution options are compared, and a novel non-uniform loading of catalyst is identified that gives a much better performance compared to the conventional approach. The model is versatile and useful for both the design as well as the optimization of the catalytic fixed-bed reactors in a wide variety of reactor and reaction conditions.展开更多
The variation of impurity concertation in the ultra-high purity (UHP) gases, delivered from cryogenic storage tanks and transported through long pipes, is a major problem in systems like those used in semiconductor ma...The variation of impurity concertation in the ultra-high purity (UHP) gases, delivered from cryogenic storage tanks and transported through long pipes, is a major problem in systems like those used in semiconductor manufacturing facilities. A method is developed for stabilizing the purity and reducing the gas consumption in these systems. This technique uses a dynamically controlled mixing of gases supplied by multiple cryogenic tanks. The control scheme uses software modules that simulate the processes that cause purity variation in both the cryogenic tanks and the transport lines. These processes include vaporization and supply in tanks, various modes of transport in delivery pipes, and the adsorption and desorption on surfaces. The method also includes and corrects for variations caused by transience in gas usage rate as well as ambient conditions.展开更多
A model is developed to simulate the processes that may cause run-away exothermic reactions in the downstream of typical deposition reactors used in semiconductor manufacturing. This process model takes into account v...A model is developed to simulate the processes that may cause run-away exothermic reactions in the downstream of typical deposition reactors used in semiconductor manufacturing. This process model takes into account various modes of mass and heat transport as well as chemical reactions and provides insight into the key mechanisms that trigger the uncontrolled energetic reactions and cause the formation of potentially damaging hotspots. Using the developed model, a parametric study was conducted to analyze the effects of various system and operating conditions. In particular, the effects of the gaseous reactants concentrations and incoming temperature, the extent of accumulation of deposits, and the gas flow rate, and the reactions activation energy and heat of reaction are analyzed and the location and time of hot spot formation for each case are determined. The results are useful in developing strategies for mitigating the occurrence of the damaging energetic events.展开更多
One of the main challenges in the design and operation of catalytic reactors for reactions with multiple paths/steps is the occurrence of undesirable reactions and products. In these cases, two main factors need to be...One of the main challenges in the design and operation of catalytic reactors for reactions with multiple paths/steps is the occurrence of undesirable reactions and products. In these cases, two main factors need to be considered in the reactor performance: the “conversion” of the feed and the “selectivity” of the process, which is the conversion split between the desired and the undesired products. In this work, a comprehensive model is developed and used to assess the impact of pore-size distribution (PSD) on both conversion and selectivity in series catalytic reactions. In particular, the evaluation considers the effects of various combinations of micro- and macro-porosity, the potential advantages of radial variation of the porosity in the catalyst pellets, and the effect of pellet size. Results show that, for series reactions, when the formation of the desired product is followed by an undesirable degradation reaction, higher porosity in pellets, particularly in the micro-range, gives higher overall conversion, but lowers selectivity towards the formation of the desired product. Selectivity in these pellets can be improved by using a non-uniform PSD that provides a radial gradient of effective diffusivity in pellets increasing from the center to the outer pellet surface. The pellet size also has a significant effect, and larger pellets show lower selectivity in most cases. In general, conversion and selectivity trends move in opposite directions with changes in PSD and the pore structural properties of pellets. Therefore, finding the optimum design of pellets is an optimization process that requires process modeling. Consequently, selecting the best catalyst properties involves optimization, and the needed tool is a comprehensive mathematical model that takes into account the details of mass transport and reaction kinetics in the catalyst pellets. Our primary objective has been the development of a flexible mathematical model that would be applicable to a wide range of conditions and can be used as a design tool and an optimization platform.展开更多
文摘A comprehensive mathematical model is developed to simulate the interactions of the complex processes that take place in typical catalytic chemical reactors. This mathematical model includes correlations representing various modes of mass transport and chemical reactions. To illustrate the application and value of this approach for reactor optimizations, the model is applied to the case of series reactions with a desirable intermediate compound and the risk of degradation of this compound if the process conditions are not optimized. The modeling results show that in such cases, which are very common in practice, replacing the conventional uniform catalyst distribution with a novel non-uniform distribution will significantly improve the performance of the reactor and the production of the desirable compound. Various catalyst distribution options are compared, and a novel non-uniform loading of catalyst is identified that gives a much better performance compared to the conventional approach. The model is versatile and useful for both the design as well as the optimization of the catalytic fixed-bed reactors in a wide variety of reactor and reaction conditions.
文摘The variation of impurity concertation in the ultra-high purity (UHP) gases, delivered from cryogenic storage tanks and transported through long pipes, is a major problem in systems like those used in semiconductor manufacturing facilities. A method is developed for stabilizing the purity and reducing the gas consumption in these systems. This technique uses a dynamically controlled mixing of gases supplied by multiple cryogenic tanks. The control scheme uses software modules that simulate the processes that cause purity variation in both the cryogenic tanks and the transport lines. These processes include vaporization and supply in tanks, various modes of transport in delivery pipes, and the adsorption and desorption on surfaces. The method also includes and corrects for variations caused by transience in gas usage rate as well as ambient conditions.
文摘A model is developed to simulate the processes that may cause run-away exothermic reactions in the downstream of typical deposition reactors used in semiconductor manufacturing. This process model takes into account various modes of mass and heat transport as well as chemical reactions and provides insight into the key mechanisms that trigger the uncontrolled energetic reactions and cause the formation of potentially damaging hotspots. Using the developed model, a parametric study was conducted to analyze the effects of various system and operating conditions. In particular, the effects of the gaseous reactants concentrations and incoming temperature, the extent of accumulation of deposits, and the gas flow rate, and the reactions activation energy and heat of reaction are analyzed and the location and time of hot spot formation for each case are determined. The results are useful in developing strategies for mitigating the occurrence of the damaging energetic events.
文摘One of the main challenges in the design and operation of catalytic reactors for reactions with multiple paths/steps is the occurrence of undesirable reactions and products. In these cases, two main factors need to be considered in the reactor performance: the “conversion” of the feed and the “selectivity” of the process, which is the conversion split between the desired and the undesired products. In this work, a comprehensive model is developed and used to assess the impact of pore-size distribution (PSD) on both conversion and selectivity in series catalytic reactions. In particular, the evaluation considers the effects of various combinations of micro- and macro-porosity, the potential advantages of radial variation of the porosity in the catalyst pellets, and the effect of pellet size. Results show that, for series reactions, when the formation of the desired product is followed by an undesirable degradation reaction, higher porosity in pellets, particularly in the micro-range, gives higher overall conversion, but lowers selectivity towards the formation of the desired product. Selectivity in these pellets can be improved by using a non-uniform PSD that provides a radial gradient of effective diffusivity in pellets increasing from the center to the outer pellet surface. The pellet size also has a significant effect, and larger pellets show lower selectivity in most cases. In general, conversion and selectivity trends move in opposite directions with changes in PSD and the pore structural properties of pellets. Therefore, finding the optimum design of pellets is an optimization process that requires process modeling. Consequently, selecting the best catalyst properties involves optimization, and the needed tool is a comprehensive mathematical model that takes into account the details of mass transport and reaction kinetics in the catalyst pellets. Our primary objective has been the development of a flexible mathematical model that would be applicable to a wide range of conditions and can be used as a design tool and an optimization platform.
