Relevant bibliographies by topics / Chemical reactors Mathematical models

Academic literature on the topic 'Chemical reactors Mathematical models'

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Published: 4 June 2021
Last updated: 21 February 2023

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Journal articles on the topic "Chemical reactors Mathematical models"

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Devika, P. D., P. A. Dinesh, G. Padmavathi, and Rama Krishna Prasad. "Numerical Methods for Mathematical Models of Heterogeneous Catalytic Fixed Bed Chemical Reactors." Mapana - Journal of Sciences 11, no. 1 (May 28, 2012): 49–64. http://dx.doi.org/10.12723/mjs.20.4.

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Mathematical modeling of chemical reactors is of immense interest and of enormous use in the chemical industries. The detailed modeling of heterogeneous catalytic systems is challenging because of the unknown nature of new catalytic material and also the transient behavior of such catalytic systems. The solution of mathematical models can be used to understand the interested physical systems. In addition, the solution can also be used to predict the unknown values which would have been otherwise obtained by conducting the actual experiments. Such solutions of the mathematical models involving ordinary/partial, linear/non-linear, differential/algebraic equations can be determined by using suitable analytical or numerical methods. The present work involves the development of mathematical methods and models to increase the understanding between the model parameters and also to decrease the number of laboratory experiments. In view of this, a detailed modeling of heterogeneous catalytic chemical reactor systems has been considered for the present study.
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RONDONI, L. "MATHEMATICAL MODELS OF CHEMICALLY REACTING GASES." Mathematical Models and Methods in Applied Sciences 06, no. 02 (March 1996): 245–68. http://dx.doi.org/10.1142/s0218202596000572.

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Modeling and analysis of models of complex chemical reactions constitute wide branches of research in chemistry, physics and mathematics. Here a model is proposed which is amenable to rigorous mathematical study, which makes clear the dynamics of the systems described by such a model. In particular, only combinations of chemical reactions which preserve the number of particles, and which have equal forward and backward reaction rates are allowed. Reactions which do not satisfy such requirements can be considered, provided they are suitably modified. Also, it is required that the densities of the chemicals in the reactions be low, so that the applicability of the theory is restricted to mixtures of gases.
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Kalyuzhnyi, Sergey, and Vyacheslav Fedorovich. "Integrated mathematical model of UASB reactor for competition between sulphate reduction and methanogenesis." Water Science and Technology 36, no. 6-7 (September 1, 1997): 201–8. http://dx.doi.org/10.2166/wst.1997.0592.

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The existing mathematical models of anaerobic treatment processes were mainly developed for ideally mixed reactors with no concentration gradients on substrates, intermediates, products and bacteria inside the reactor. But for conventional UASB reactors with low upward velocity, the distribution of these components along the reactor height is very far from uniform. This paper presents an integrated mathematical model of the functioning of UASB reactor taking into account this non-uniformity as well as multiple-reaction stoichiometry and kinetics. In general, our integrated model includes the following blocks: a) kinetic block, including the growth and metabolism of acidogenic, acetogenic, methanogenic and sulphate-reducing bacteria; b) physico-chemical block, for the calculation of pH in each compartment of the liquid phase; c) hydrodynamic block, describing liquid flow as well as the transport and distribution of the components along the reactor height; d) transfer block, describing a mass transfer of gaseous components from the liquid to gas phase. This model was calibrated to some experimental studies of the functioning of UASB reactors made by in 1994. Hypothetical computer simulations are presented to illustrate the influence of different factors (recycle number, hydraulic retention time, quality of seed sludge, SO42−:COD ratio etc.) on the operation performance of UASB reactor.
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Kaczmarczyk, Robert, and Sebastian Gurgul. "A Thermodynamic Analysis of Heavy Hydrocarbons Reforming for Solid Oxide Fuel Cell Application as a Part of Hybrid Energy Systems." Energies 14, no. 2 (January 9, 2021): 337. http://dx.doi.org/10.3390/en14020337.

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A thermodynamical analysis of steam reforming of Associated Petroleum Gas (APG) was conducted in the presented research. The reforming process of heavy hydrocarbons for small scale power generation is a complex issue. One of the main issues is that a set of undesired chemical reactions deposit solid carbon and, consequently, block the reactor’s catalytic property. The experimental investigation is crucial to design an APG reforming reactor. However, a numerical simulation is a key tool to design a safe operating condition. Designing the next generation of reactors requires a complex coupling of mathematical models, kinetics, and thermodynamic analysis. In practice, the thermodynamic analysis should be applied in each control volume to assure realistic results. This is not easy to apply in practice since both thermodynamic analysis and CFD modeling can be time-consuming. In this paper, the authors suggest using a mathematical formalism called Parametric Equation Formalism to calculate the equilibrium composition. The novelty lies in the mathematical approach in which any complex system at equilibrium can be reduced to the problem of solving one non-linear equation at a time. This approach allows implementing a thermodynamic analysis easily into CFD models to assure the reasonability of obtained results and can be used for research and development of solid oxide fuel cells as a part of hybrid energy systems.
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Kaczmarczyk, Robert, and Sebastian Gurgul. "A Thermodynamic Analysis of Heavy Hydrocarbons Reforming for Solid Oxide Fuel Cell Application as a Part of Hybrid Energy Systems." Energies 14, no. 2 (January 9, 2021): 337. http://dx.doi.org/10.3390/en14020337.

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A thermodynamical analysis of steam reforming of Associated Petroleum Gas (APG) was conducted in the presented research. The reforming process of heavy hydrocarbons for small scale power generation is a complex issue. One of the main issues is that a set of undesired chemical reactions deposit solid carbon and, consequently, block the reactor’s catalytic property. The experimental investigation is crucial to design an APG reforming reactor. However, a numerical simulation is a key tool to design a safe operating condition. Designing the next generation of reactors requires a complex coupling of mathematical models, kinetics, and thermodynamic analysis. In practice, the thermodynamic analysis should be applied in each control volume to assure realistic results. This is not easy to apply in practice since both thermodynamic analysis and CFD modeling can be time-consuming. In this paper, the authors suggest using a mathematical formalism called Parametric Equation Formalism to calculate the equilibrium composition. The novelty lies in the mathematical approach in which any complex system at equilibrium can be reduced to the problem of solving one non-linear equation at a time. This approach allows implementing a thermodynamic analysis easily into CFD models to assure the reasonability of obtained results and can be used for research and development of solid oxide fuel cells as a part of hybrid energy systems.
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Spatenka, Stepan, Vlastimil Fila, Bohumil Bernauer, Josef Fulem, Gabriele Germani, and Yves Schuurman. "Modelling and simulation of microchannel catalytic WGS reactor for an automotive fuel processor." Chemical Industry and Chemical Engineering Quarterly 11, no. 3 (2005): 143–51. http://dx.doi.org/10.2298/ciceq0503143s.

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The water-gas shift (WGS) is one of the major steps for H2 production from gaseous, liquid and solid hydrocarbons. It is used to produce hydrogen for ammonia synthesis, to adjust the hydrogen-to-carbon monoxide ratio of synthesis gas, to detoxify gases. The WGS reactor is widely used as a part of fuel processors which produce hydrogen-rich stream from hydrocarbon-based fuels in a multi-step process. The WGS unit is placed downstream the fuel reformer in order to increase overall efficiency of hydrogen production and to lower CO content in reformate. Fuel processors stand for considerable option for fuelling PEM fuel cells for both portable and stationary applications. Micro-structured reactors are used with benefits of process miniaturization, intensification and higher heat and mass transfer rates compared with conventional reactors. Micro-structured reactor systems are essential for processes where potential for considerable heat transfer exists as well as for kinetic studies of highly exothermic reactions at near-isothermal conditions. Modelling and simulation of a microchannel reactor for the WGS reaction is presented. The mathematical models concern a single reaction channel with porous layer of catalyst deposited on the metallic wall of the microstructure unit. Simplified one-phase and more sophisticated two-phase models, with separate mass and energy balances for gas and solid phase at different levels of complexity, were developed. The models were implemented into gPROMS process modelling software. The models were used for an estimation of parameters in a kinetic expression using experimental data obtained with a new WGS catalyst. The simulations provide detailed information about the composition and temperature distribution in gas phase and solid catalyst inside the channel.
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Moustafa, T. M., M. Fahmy, and S. S. E. H. Elnashaie. "Applications of Mathematical and Computer Models for the Evaluation of Novel Catalytic Reactors." Developments in Chemical Engineering and Mineral Processing 8, no. 5-6 (May 15, 2008): 571–86. http://dx.doi.org/10.1002/apj.5500080509.

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Zhang, Tongwang, Bin Zhao, and Jinfu Wang. "Mathematical models for macro-scale mass transfer in airlift loop reactors." Chemical Engineering Journal 119, no. 1 (June 2006): 19–26. http://dx.doi.org/10.1016/j.cej.2006.03.005.

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Maksimova, Nadezhda N. "INVESTIGATION OF MATHEMATICAL MODELS OF THE CHEMICAL REACTIONS KINETICS." Messenger AmSU, no. 97 (2022): 6–12. http://dx.doi.org/10.22250/20730268_2022_97_6.

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Fry, D. L. "Mathematical models of arterial transmural transport." American Journal of Physiology-Heart and Circulatory Physiology 248, no. 2 (February 1, 1985): H240—H263. http://dx.doi.org/10.1152/ajpheart.1985.248.2.h240.

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A finite-element model (FEM) and corresponding five-parameter analytical model (AM) were derived to study the one-dimensional transport of chemically reactive macro-molecules across (x) arterial tissue. Derivations emphasize chemical activity [a(x)], its gradient, and water flux as driving forces for chemical reactions and transport. The AM was fitted to 28 measured 125I-albumin transmural concentration [c(x)] curves giving parameter estimates of diffusivity (DA), convective velocity (nu A), and so on as functions of pressure (P), location (z) along the vessel, etc. The FEM was used to study 1) intimal-medial a(x) associated with molecular sieving and medial edema, 2) reversible binding, and 3) errors of AM in analysis of c(x). Results are as follows. Average relative error for the 28 AM fits was 5.3%. Only estimates of DA and nu A had acceptable coefficients of variation. DA (approximately 0.10 X 10(-7) cm2 X s-1) decreased with P, increased with z to a maximum, and then decreased; nu A was approximately proportional to P (approximately 0.12 X 10(-7) cm X s-1 X mmHg-1) and decreased slightly with z; distribution coefficient (epsilon F) decreased with z and was smaller for serum than for simple albumin reagent. Assumed boundary conditions for AM were associated with approximately 1.4% error in AM c(x). Parameter estimates were sensitive to wall inhomogeneity, e.g., approximately 15% error. In conclusion, the AM and FEM simulated measured c(x) well; the FEM is useful for study of mechanisms, experimental designs, and AM errors; trends of AM parameter estimates suggest dependence on P, z, and composition of reagent for further FEM and experimental study.
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Dissertations / Theses on the topic "Chemical reactors Mathematical models"

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Parsons, R. W. "Mathematical models of chemical reactions." Thesis, Bucks New University, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.371228.

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Rashid, Muhammad. "Stability and dynamic operability analysis of chemical processes." Title page, table of contents and abstract only, 1988. http://web4.library.adelaide.edu.au/theses/09ENS/09ensr224.pdf.

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Nascimento, Juliana Cristina do. "Desenvolvimento de software e analise de reatores de polimerização de eteno em solução." [s.n.], 2008. http://repositorio.unicamp.br/jspui/handle/REPOSIP/267130.

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Orientador: Rubens Maciel Filho
Dissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Engenharia Quimica
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Resumo: Os processos de polimerização são de grande importância, pois através destes, são produzidos uma grande diversidade de produtos de utilidade no mercado mundial, entre os quais plásticos, borrachas, tintas, etc. A simulação, a análise e o controle adequado dos processos são fundamentais para a operação e o desenvolvimento seguro de uma planta, garantindo e atendendo à demanda de competitividade atual com a fabricação de produtos de alta qualidade. O objetivo deste trabalho é o desenvolvimento de um modelo matemático determinístico detalhado e a elaboração de um software através da solução numérica do sistema de equações utilizando o Método dos Volumes Finitos. O caso de estudo considerado é a polimerização de eteno em solução em um reator tubular com catálise de Ziegler-Natta com e sem micromistura. Neste estudo é desenvolvido um modelo que simula o processo de polimerização de eteno em solução com catalisador Ziegler-Natta em uma seqüência de reatores PFR (Plug Flow Reactor - Reator de Fluxo Empistonado) e CSTR (Continuous Stirred Tank Reactor - Reator Tanque de Agitação Contínua), concentrando-se principalmente nos resultados do PFR. Os parâmetros desconhecidos necessários para a obtenção dos resultados quantitativos do modelo, como constantes cinéticas, foram estimados a partir de dados do processo industrial da Politeno SA. A partir das simulações deste modelo foram avaliados os efeitos das principais variáveis de entrada do processo no desempenho do reator e nas propriedades do polímero. Os resultados obtidos demonstram convergência para o processo sem micromistura.
Abstract: Polymerization process are important because of their large applications in the world market, for example, rubber, ink, plastic, etc. Appropriate simulation, analysis and control of a floor plan are fundamental for it safety operation and developing, providing the actual competitiveness with high quality production. This work intend to developing a detailed and deterministic mathematical model and elaborating of software using the numerical solution of a equations system obtained by Finite Volumes Method. Study case considered is the ethane polymerization in solution in a tubular reactor with catalysis Ziegler-Natta with and without micromixing. In this study were developed a model that simulates the ethane polymerization process in solution with catalysis Ziegler-Natta in a sequence of reactors PFR (Plug Flow Reactor) and CSTR (Continuous Stirred Tank Reactor), emphasizing the PFR results. The necessary parameters for model quantitative results, like kinetics constants, were calculated with Politeno SA industrial process data. The effect of the most important entrance variables in the reactor performance and in the polymer final properties were evaluated by simulations. The results show convergence for the process without micromixing.
Mestrado
Desenvolvimento de Processos Químicos
Mestre em Engenharia Química
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Xu, Jin, and 徐进. "A study of chemical reaction optimization." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2012. http://hub.hku.hk/bib/B48199242.

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Complex optimization problems are prevalent in various fields of science and engineering. However, many of them belong to a category of problems called NP- hard (nondeterministic polynomial-time hard). On the other hand, due to the powerful capability in solving a myriad of complex optimization problems, metaheuristic approaches have attracted great attention in recent decades. Chemical Reaction Optimization (CRO) is a recently developed metaheuristic mimicking the interactions of molecules in a chemical reaction. With the flexible structure and excellent characteristics, CRO can explore the solution space efficiently to identify the optimal or near optimal solution(s) within an acceptable time. Our research not only designs different versions of CRO and applies them to tackle various NP-hard optimization problems, but also investigates theoretical aspects of CRO in terms of convergence and finite time behavior. We first focus on the problem of task scheduling in grid computing, which involves seeking the most efficient strategy for allocating tasks to resources. In addition to Makespan and Flowtime, we also take reliability of resource into account, and task scheduling is formulated as an optimization problem with three objective functions. Then, four different kinds of CRO are designed to solve this problem. Simulation results show that the CRO methods generally perform better than existing methods and performance improvement is especially significant in large-scale applications. Secondly, we study stock portfolio selection, which pertains to deciding how to allocate investments to a number of stocks. Here we adopt the classical Markowitz mean-variance model and consider an additional cardinality constraint. Thus, the stock portfolio optimization becomes a mixed-integer quadratic programming problem. To solve it, we propose a new version of CRO named Super Molecule-based CRO (S-CRO). Computational experiments suggest that S-CRO is superior to canonical CRO in solving this problem. Thirdly, we apply CRO to the short adjacent repeats identification problem (SARIP), which involves detecting the short adjacent repeats shared by multiple DNA sequences. After proving that SARIP is NP-hard, we test CRO with both synthetic and real data, and compare its performance with BASARD, which is the previous best algorithm for this problem. Simulation results show that CRO performs much better than BASARD in terms of computational time and finding the optimal solution. We also propose a parallel version of CRO (named PCRO) with a synchronous communication scheme. To test its efficiency, we employ PCRO to solve the Quadratic Assignment Problem (QAP), which is a classical combinatorial optimization problem. Simulation results show that compared with canonical sequential CRO, PCRO can reduce the computational time as well as improve the quality of the solution for instances of QAP with large sizes. Finally, we perform theoretical analysis on the convergence and finite time behavior of CRO for combinatorial optimization problems. We explore CRO convergence from two aspects, namely, the elementary reactions and the total system energy. Furthermore, we also investigate the finite time behavior of CRO in respect of convergence rate and first hitting time.
published_or_final_version
Electrical and Electronic Engineering
Doctoral
Doctor of Philosophy
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Shepherd, Tricia D. "Models for chemical processes : activated dynamics across stochastic potentials." Diss., Georgia Institute of Technology, 2002. http://hdl.handle.net/1853/27062.

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CASTANHEIRA, MYRTHES. "Analise dos mecanismos de degradacao de varetas combustiveis falhadas em reatores PWR." reponame:Repositório Institucional do IPEN, 2004. http://repositorio.ipen.br:8080/xmlui/handle/123456789/11141.

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Tese (Doutoramento)
IPEN/T
Instituto de Pesquisas Energeticas e Nucleares - IPEN/CNEN-SP
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Moles, Joshua Stephen. "Chemical Reaction Network Control Systems for Agent-Based Foraging Tasks." PDXScholar, 2015. https://pdxscholar.library.pdx.edu/open_access_etds/2203.

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Chemical reaction networks are an unconventional computing medium that could benefit from the ability to form basic control systems. In this work, we demonstrate the functionality of a chemical control system by evaluating classic genetic algorithm problems: Koza's Santa Fe trail, Jefferson's John Muir trail, and three Santa Fe trail segments. Both Jefferson and Koza found that memory, such as a recurrent neural network or memories in a genetic program, are required to solve the task. Our approach presents the first instance of a chemical system acting as a control system. We propose a delay line connected with an artificial neural network in a chemical reaction network to determine the artificial ant's moves. We first search for the minimal required delay line size connected to a feed forward neural network in a chemical system. Our experiments show a delay line of length four is sufficient. Next, we used these findings to implement a chemical reaction network with a length four delay line and an artificial neural network. We use genetic algorithms to find an optimal set of weights for the artificial neural network. This chemical system is capable of consuming 100% of the food on a subset and greater than 44% of the food on Koza's Santa Fe trail. We also show the first implementation of a simulated chemical memory in two different models that can reliably capture and store information over time. The ability to store data over time gives rise to basic control systems that can perform more complex tasks. The integration of a memory storage unit and a control system in a chemistry has applications in biomedicine, like smart drug delivery. We show that we can successfully store the information over time and use it to act as a memory for a control system navigating an agent through a maze.
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Morais, Edvaldo Rodrigo de. "Modelagem e analise de reatores cataliticos de leito fixo." [s.n.], 2007. http://repositorio.unicamp.br/jspui/handle/REPOSIP/267109.

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Orientador: Rubens Maciel Filho
Tese (doutorado) - Universidade Estadual de Campinas, Faculdade de Engenharia Quimica
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Resumo: Em reações altamente exotérmicas, uma das principais características dos reatores catalíticos de leito fixo está relacionada ao surgimento do ponto quente ou hot-spot, sendo sua prevenção de fundamental importância para o bom desempenho do reator, uma vez que ele pode levar ao aumento excessivo da temperatura no leito catalítico, o que poderia resultar em possíveis condições de instabilidade. Um fator importante para estabelecer limites de estabilidade e que, portanto, deve ser considerado dentro do projeto de reatores catalíticos de leito fixo, está relacionado à escolha da configuração de escoamento do fluido refrigerante. Desta forma, duas novas configurações de escoamento para o fluido refrigerante, empregando simultaneamente as configurações convencionais co-corrente e contra-corrente, são propostas. O objetivo é explorar e analisar a influência de diferentes configurações de refrigeração sobre o comportamento de reatores catalíticos de leito fixo monotubulares e multitubulares através de sua modelagem e simulação, reduzindo assim os efeitos do ponto-quente sobre o comportamento estacionário do reator. O emprego de modelos multitubulares é essencial quando existe a necessidade de se considerar detalhadamente todos os aspectos relacionados ao projeto mecânico do reator e também onde as interações existentes entre os tubos forem importantes. Dentre as configurações de refrigeração empregadas estão as formas convencionais, denominadas co-corrente e contra-corrente, e também as configurações mistas, que utilizam ambas as formas convencionais simultaneamente. Como caso de estudo é considerada a reação de oxidação parcial do benzeno em anidrido maleico sobre catalisador de pentóxido de vanádio (V2O5), a qual apresenta equações de taxa complexas e é altamente exotérmica, e representa uma importante classe dentro dos processos industriais. Para tanto foram desenvolvidos softwares escritos em FORTRAN 90 capazes de permitir ao usuário o estudo de diversas configurações de refrigeração e diferentes condições de operação e de projeto, tanto para o reator monotubular quanto multitubular, sendo ainda compatíveis com outras reações de interesse industrial, o que torna os procedimentos e a metodologia desenvolvidos de uso geral
Abstract: One of the main characteristics of fixed bed catalytic reactors when high exothermic reactions are carried out is the presence of the hot-spot. Prevention of hot-spot appearance is extremely important for good reactor performance, since it can lead to an excessive increase in reactor bed temperature, which could result in unstable conditions. An important factor to establish stability limits and, therefore, to be considered during the fixed bed catalytic reactor design is the choice of the coolant flow pattern. In doing so, two new coolant flow patterns are purposed using both co-current and counter-current conventional configurations simultaneously. The main objective is to explore and analyze the influence of different cooling modes on the monotubular and multitubular fixed bed catalytic reactors behavior through their modeling and simulation, reducing in this way the effects of the hot-spot on the steady state reactor behavior. The use of multitubular models is essential when there is a need to consider in detail all aspects related to the reactor mechanical design and also where the interactions between tubes are important. Among the cooling modes used are the conventional flow patterns, called co-current and counter-current, and also the mixed flow patterns, which use both conventional forms simultaneously. As a case study, the reaction of partial oxidation of benzene to maleic anhydride over a vanadium pentoxide catalyst (V2O5) is considered, which presents complex rate equations, is highly exothermic, and represent an important class of industrial processes. Bearing this in mind, FORTRAN 90 softwares that permit the user to study different cooling modes and various operational and design conditions for both mono-tubular and multitubular reactors were developed. These softwares are compatible with other reactions of industrial interest, which makes the procedures and methodology developed for general use
Doutorado
Desenvolvimento de Processos Químicos
Doutor em Engenharia Química
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Guo, Zhen, and 郭臻. "Density functional theory studies of selected hydrogen bond assisted chemical reactions." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2009. http://hub.hku.hk/bib/B42182335.

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Medvecz, Patrick J. "Spectroscopic evaluation of the gas phase above a burning black liquor char bed." Diss., Georgia Institute of Technology, 1991. http://hdl.handle.net/1853/5759.

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Books on the topic "Chemical reactors Mathematical models"

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Modeling of chemical kinetics and reactor design. Boston, MA: Gulf Professional Pub., 2001.

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Computational flow modeling for chemical reactor engineering. San Diego, Calif: Academic, 2002.

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Ern, Alexandre. Multicomponent transport algorithms. Berlin: Springer-Verlag, 1994.

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J, Tóth, ed. Mathematical models of chemical reactions: Theory and applications of deterministic and stochastic models. Manchester: Manchester University Press, 1989.

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Laari, Arto. Gas-liquid mass transfer in bubbly flow: Estimation of mass transfer, bubble size and reactor performance in various applications. Lappeenranta: Lappeenranta University of Technology, 2005.

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1929-, Chung T. J., ed. Numerical modeling in combustion. Washington, DC: Taylor & Francis, 1993.

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A mechanical string model of adiabatic chemical reactions. Berlin: Springer, 1998.

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Péter, Érdi. Mathematical models of chemical reactions: Theory and applications of deterministic and stochastic models. Princeton, N.J: Princeton University Press, 1989.

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Geiser, Juergen. Models and simulation of deposition processes with CVD apparatus: Theory and applications. Hauppauge, N.Y. , USA: Nova Science Publishers, 2009.

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The hydrodynamics of gas-liquid reactors: Normal operation and upset conditions. Hoboken, N.J: John Wiley & Sons, 2011.

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Book chapters on the topic "Chemical reactors Mathematical models"

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Schuss, Zeev. "Brownian Models of Chemical Reactions in Microdomains." In Applied Mathematical Sciences, 135–63. New York, NY: Springer New York, 2013. http://dx.doi.org/10.1007/978-1-4614-7687-0_5.

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Shah, Y. T., A. B. Pandit, and V. S. Moholkar. "Models for Cavitation Reactors." In The Plenum Chemical Engineering Series, 247–75. Boston, MA: Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4787-7_7.

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Thoenes, Dirk. "Models for Ideal Single-Phase Reactors." In Chemical Reactor Development, 24–55. Dordrecht: Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-015-8382-4_3.

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Wacker, Hj, T. Kronberger, A. Ortner, and L. Peer. "Mathematical Models in Chemical Engineering." In Operations Research Proceedings, 570–77. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-77254-2_66.

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Wacker, Hj, T. Kronberger, A. Ortner, and L. Peer. "Mathematical Models in Chemical Engineering." In Proceedings of the Fifth European Conference on Mathematics in Industry, 65–74. Wiesbaden: Vieweg+Teubner Verlag, 1991. http://dx.doi.org/10.1007/978-3-663-01312-9_7.

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Staib, T. "On an Optimal Control Problem for Chemical Reactors." In Lecture Notes in Economics and Mathematical Systems, 325–39. Berlin, Heidelberg: Springer Berlin Heidelberg, 1995. http://dx.doi.org/10.1007/978-3-642-46823-0_24.

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Sauty, Jean Pierre. "Coupling Chemical Reactors with Particle Tracking Transport Models." In Groundwater and Subsurface Remediation, 233–44. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/978-3-642-45750-0_15.

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Deutschmann, Olaf, and Steffen Tischer. "Numerical Simulation of Catalytic Reactors by Molecular-Based Models." In Contributions in Mathematical and Computational Sciences, 227–50. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-30367-8_11.

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Kiparissides, Costas, and Harilaos Mavridis. "Mathematical Modelling and Sensitivity Analysis of High Pressure Polyethylene Reactors." In Chemical Reactor Design and Technology, 759–77. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4400-8_21.

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Kleijn, Chris R., and Christoph Werner. "Mathematical models for chemical vapor deposition." In Modeling of Chemical Vapor Deposition of Tungsten Films, 19–65. Basel: Birkhäuser Basel, 1993. http://dx.doi.org/10.1007/978-3-0348-7741-1_3.

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Conference papers on the topic "Chemical reactors Mathematical models"

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Naumov, V. I., V. G. Kriukov, A. L. Abdullin, A. V. Demin, and R. L. Iskhakova. "Chemical Non-Equilibrium Model for Simulation of Combustion and Flow in Propulsion and Power Generation Systems." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-81033.

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Novel methodology of the simulation of combustion and flow in propulsion and power generation systems is developed. The basic concept of the methodology and model is division of the working volume into reactors on the ground of equations of motion or semi-empirical models of fluid flow. Each reactor is interpreted as a time-dependent volume with uniform non-stationary parameters. Mass- and heat-transfer between neighbor reactors are simulated. Time variation of chemical composition of working medium is described by equations of chemical kinetics derived in exponential form. Depending on the specific conditions mathematical model of each reactor could include additional “submodels” and corresponding equations of accompanying processes which describe variation of temperature, pressure, mass, enthalpy, etc. Reactor’s approach is realized in invariant computer code NERCHIM. Models of combustion and flow in propulsion systems, developed on the basis of reactor’s approach and NERCHIM software are presented.
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Neises, Martina, Felix Goehring, Martin Roeb, Christian Sattler, and Robert Pitz-Paal. "Simulation of a Solar Receiver-Reactor for Hydrogen Production." In ASME 2009 3rd International Conference on Energy Sustainability collocated with the Heat Transfer and InterPACK09 Conferences. ASMEDC, 2009. http://dx.doi.org/10.1115/es2009-90273.

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The transient thermal behavior of two solar receiver-reactors for hydrogen production has been modeled using Modelica/Dymola. The simulated reactors are dedicated to carry out the same chemical reactions but represent two different development stages of the project HYDROSOL and two different orders of magnitude concerning reactor size and hydrogen production capacity. The process itself is a two step thermochemical cycle, which uses mixed iron-oxides as a redox-system. The iron-oxide is coated on a ceramic substrate, which is placed inside the receiver-reactor and serves on the one hand as an absorber for solar radiation and on the other hand as the reaction zone for the chemical reaction. The process consists of a water splitting step in which hydrogen is produced and a regeneration step during which the used redox-material is being reduced. The reactor is operated between these two reaction conditions in regular intervals with alternating temperature levels of about 800 °C for the water splitting step and 1200 °C for the regeneration step. Because of this highly dynamic process and because of fluctuating solar radiation during the day, a mathematical tool was necessary to model the transient behavior of the reactor for theoretical studies. Two models have been developed for two existing receiver-reactors. One model has been set up to simulate the behavior of a small scale test reactor, which has been built and tested at the solar furnace of DLR in Cologne. Results are very promising and show that the model is able to reflect the thermal behavior of the reactor. Another model has been developed for a 100 kWth pilot reactor which was set up at the Plataforma Solar de Almeri´a in Spain. This model is based on the first model but special geometrical features had to be adapted. With this model temperatures and hydrogen production rates could be predicted.
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Va´squez, Ricardo S., Antonio J. Bula, and Javier E. Camargo. "Chemical Equilibrium of Butane Combustion in a Perfectly Stirred Reactor: Thermodynamic – Mathematical Model." In ASME 2002 International Mechanical Engineering Congress and Exposition. ASMEDC, 2002. http://dx.doi.org/10.1115/imece2002-32991.

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Based on classic thermo chemistry, energy balance and the introduction of chemical equilibrium, a mathematical and thermodynamic model was developed for the combustion of butane in a perfectly stirred reactor (PSR). In order to obtain this model, it was necessary to take into account certain variables that have a strong effect on combustion such as adiabatic flame temperature, equivalence ratio, equilibrium composition, reactor pressure and the incoming temperature of the reactants (ITR). By using the mathematical model it was possible to obtain graphic solutions for adiabatic flame temperature, equilibrium composition of the different species vs equivalence ratio, composition changes as a function of pressure ratio and the ITR. The mathematical model gave reasonable results, showing values that match with those obtained using complex models. This shows that it is possible to achieve a very simple model for butane combustion by using the basic principles, and what is more important, the results present a high degree of accuracy.
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Han, Wei, Rachaneewan Charoenwat, and Brian H. Dennis. "Numerical Investigation of Biodiesel Production in Capillary Microreactor." In ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/detc2011-48765.

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Synthesis of biodiesel through transesterification of vegetable oil with methanol has been experimentally studied in different types of microreactors though detailed numerical simulation has not yet been presented. The capillary microreactor has the potential to greatly intensify mass transfer between immiscible fluids that would result in higher chemical reaction rates. A segmented flow pattern of oil and methanol forms within the reactor. It has been shown experimentally that the two phase flow has dramatic benefits on the intensification of mass transfer and heat transfer. Such reactors have been proposed for the synthesis of biodiesel and detailed understanding of flow dynamics and chemical kinetics would be useful for process optimization. This paper presents a mathematical model and numerical solution for the synthesis of biodiesel in a capillary reactor. The model represents the unsteady incompressible viscous non-equilibrium chemically reacting flow. The equations are discretized with the finite element method (FEM) and solved to demonstrate the flow behavior and concentration distribution of each chemical species within two phases; different residence time will be obtained with different volume flow rate as well. Information about efficient computational treatment of the model will also be presented.
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Saleh, Mohamed E., Wei Li, and Shi-chune Yao. "Mathematical Modeling of De-Hydrogenation Micro-Reactors for Vehicles Using the Liquid Carrier of Hydrogen Fuel." In ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-62304.

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When the organic liquid carrier of hydrogen is used as the fuel on a vehicle, a key component is the hydrogen releasing device, which requires large surface area of catalyst, small size and light weight. Micro-reactors with internal structure of micro pin-fin array is considered due to its high area-to-volume ratio and intimate impaction-contact with the fluids. To support the design of a first experiment, a mathematical model based on laws of conservation and chemical reaction is established. A surface-reaction efficiency has also been included to consider the possible effect of surface nonwetting in the hydrogen two-phase flow. This model has been demonstrated using the N-Ethyl Carbazole as the liquid carrier and Palladium as the catalyst. Due to the large gas generation rate, the numerical modeling indicates that the system operates at high void fraction with large slip ratio. This leads to an alternative system design of using segmented reactors with a hydrogen separator located in between. This leads to reduced size of the system and less catalyst material used.
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Bothe, Dieter, Alexander Lojewski, and Hans-Joachim Warnecke. "Direct Numerical Simulation of Reactive Mixing in a T-Shaped Micro-Reactor." In ASME/JSME 2007 5th Joint Fluids Engineering Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/fedsm2007-37507.

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The large area-to-volume ratio of micro-reactors gives prospect of better yield and selectivity than for conventional designs, since diffusive fluxes of mass and heat in micro-devices scale with the area, while the rate of changes corresponding to sources and sinks are proportional to the volume. Indeed, theoretical considerations of the scaling behavior support the fact that micro-reactors allow for faster chemical reactions and provide better thermal control; cf., e.g., [1]. For applications in Chemical Reaction Engineering, the mixing of chemical species is of special interest, since it is an essential condition for chemical reactions to occur. Avoiding large pressure drops, laminar flow fields with secondary flows are chosen to increase the contact area between the inflowing educts. In this laminar but complex flow, the mixing state is determined by the interplay of convective and diffusive transport phenomena and, hence, a thorough CFD-simulation of yield and selectivity of such a reacting flow requires the resolution of the finest length scales of both the velocity and the concentration field. In order to reduce the numerical complexity we employ a simplified mathematical model of the relevant convection-diffusion-reaction equations similar to the parabolized Navier-Stokes system.
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Kar, Aritra, Palash Acharya, Awan Bhati, Arjang Shahriari, Ashish Mhahdeshwar, Timothy A. Barckholtz, and Vaibhav Bahadur. "Modeling the Influence of Heat Transfer on Gas Hydrate Formation." In ASME 2022 Heat Transfer Summer Conference collocated with the ASME 2022 16th International Conference on Energy Sustainability. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/ht2022-79744.

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Abstract Gas hydrates are crystalline structures of water and gas which form at high pressures and low temperatures. Hydrates have important applications in carbon sequestration, desalination, gas separation, gas transportation and influence flow assurance in oil-gas production. Formation of gas hydrates involves mass diffusion, chemical kinetics and phase change (which necessitates removal of the heat of hydrate formation). When hydrates are synthesized artificially inside reactors, the heat released raises the temperature of the water inside the reactor and reduces the rate of hydrate formation (since the driving force is reduced). An examination of literature shows that there is inadequate understanding of the coupling between heat and mass transfer during hydrate formation. Current models treat heat and mass transfer separately during hydrate formation. In this study, we develop a first principles-based mathematical framework to couple heat and mass transfer during hydrate formation. Our model explores the difference between “actual subcooling” and “apparent subcooling” in the hydrate forming system. The apparent subcooling depends on the targeted reactor temperature and is supposedly, the driving force for hydrate growth. However, due to the increase in temperature of the reactor, the actual subcooling is lower than the apparent subcooling. All these effects are modeled for a 1-D hydrate forming reactor. Results of our simulations are compared with some experimental observations from literature. We also present mathematical scaling to determine the temperature rise in a hydrate-forming reactor. In addition to artificial synthesis of hydrates, the mathematical framework developed can also be applied to other hydrate forming systems (flow assurance, hydrate formation in nature).
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Kobeleva, S. "STRUCTURE OF INTRINSIC POINT DEFECTS IN CDTE." In Mathematical modeling in materials science of electronic component. LCC MAKS Press, 2022. http://dx.doi.org/10.29003/m3092.mmmsec-2022/135-138.

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The currently available data on the composition and constants of quasi-chemical reactions of IPD formation in CdTe are analyzed. Calculations of congruently evaporating compositions and boundaries of the compound homogeneity region in various models are presented. It is shown that the model that takes into account, in addition to charged Frenkel defects in both sublattices, also a neutral defect such as antisite tellurium or cadmium divacancies has the most satisfactory agreement with the available experimental data
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Dulikravich, George S., and Marcelo J. Colac¸o. "An Analytical Model of Phase Changing Chemically Reacting Mixture Flows." In ASME 2003 International Mechanical Engineering Congress and Exposition. ASMEDC, 2003. http://dx.doi.org/10.1115/imece2003-41702.

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A complete and consistent mathematical model of multiphase flows allowing for chemical reactions and/or phase changes has been derived from basic continuum mechanics principles. Comparison of elements of this model with models published by other sources has been elaborated. A set of analytic relations linking mixture and fluid components has been derived. Conclusions about closure of the system have been drawn based on these derivations.
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Prokop, Roman, Radek Matusu, and Jiri Vojtesek. "A Robust And Adaptive Approach To Control Of A Continuous Stirred Tank Reactor With Jacket Cooling." In 35th ECMS International Conference on Modelling and Simulation. ECMS, 2021. http://dx.doi.org/10.7148/2021-0185.

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Continuous Stirred Tank Reactors (CSTR) are one of the main technological plants used in chemical and biochemical industry. These systems are quite complex with many nonlinearities and the conventional linear control with fixed parameters can be questionable or sometimes unacceptable. The solution should be found in so-called “non-traditional” control approaches like adaptive, robust, fuzzy, or artificial intelligent methods. One way is the utilization of self-tuning adaptive schemes, but computations may be quite difficult, clumsy and time-consuming. This paper brings an alternative principle called a robust approach and the comparison of the robust and adaptive control responses. Robust control considers a CSTR model as a linear system with parametric uncertainty, which covers a family of all feasible plants. Then several controllers with fix parameters are designed so that for all possible plants, the acceptable control behavior is obtained. The two-degree-of-freedom (2DOF) structure for the control law was chosen. Both robust and adaptive control is applied to an original nonlinear model of a CSTR. All calculations and simulations of mathematical models and control responses were performed in the Matlab and Simulink environment.
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Reports on the topic "Chemical reactors Mathematical models"

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Lai, C. H. Mathematical models of thermal and chemical transport in geologic media. Office of Scientific and Technical Information (OSTI), December 1985. http://dx.doi.org/10.2172/5709552.

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Rumynin, V. G., V. A. Mironenko, L. N. Sindalovsky, A. V. Boronina, P. K. Konosavsky, and S. P. Pozdniakov. Evaluation of conceptual, mathematical and physical-and-chemical models for describing subsurface radionuclide transport at the Lake Karachai Waste Disposal Site. Office of Scientific and Technical Information (OSTI), June 1998. http://dx.doi.org/10.2172/6513.

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Lieth, J. Heiner, Michael Raviv, and David W. Burger. Effects of root zone temperature, oxygen concentration, and moisture content on actual vs. potential growth of greenhouse crops. United States Department of Agriculture, January 2006. http://dx.doi.org/10.32747/2006.7586547.bard.

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Soilless crop production in protected cultivation requires optimization of many environmental and plant variables. Variables of the root zone (rhizosphere) have always been difficult to characterize but have been studied extensively. In soilless production the opportunity exists to optimize these variables in relation to crop production. The project objectives were to model the relationship between biomass production and the rhizosphere variables: temperature, dissolved oxygen concentration and water availability by characterizing potential growth and how this translates to actual growth. As part of this we sought to improve of our understanding of root growth and rhizosphere processes by generating data on the effect of rhizosphere water status, temperature and dissolved oxygen on root growth, modeling potential and actual growth and by developing and calibrating models for various physical and chemical properties in soilless production systems. In particular we sought to use calorimetry to identify potential growth of the plants in relation to these rhizosphere variables. While we did experimental work on various crops, our main model system for the mathematical modeling work was greenhouse cut-flower rose production in soil-less cultivation. In support of this, our objective was the development of a Rose crop model. Specific to this project we sought to create submodels for the rhizosphere processes, integrate these into the rose crop simulation model which we had begun developing prior to the start of this project. We also sought to verify and validate any such models and where feasible create tools that growers could be used for production management. We made significant progress with regard to the use of microcalorimetry. At both locations (Israel and US) we demonstrated that specific growth rate for root and flower stem biomass production were sensitive to dissolved oxygen. Our work also identified that it is possible to identify optimal potential growth scenarios and that for greenhouse-grown rose the optimal root zone temperature for potential growth is around 17 C (substantially lower than is common in commercial greenhouses) while flower production growth potential was indifferent to a range as wide as 17-26C in the root zone. We had several set-backs that highlighted to us the fact that work needs to be done to identify when microcalorimetric research relates to instantaneous plant responses to the environment and when it relates to plant acclimation. One outcome of this research has been our determination that irrigation technology in soilless production systems needs to explicitly include optimization of oxygen in the root zone. Simply structuring the root zone to be “well aerated” is not the most optimal approach, but rather a minimum level. Our future work will focus on implementing direct control over dissolved oxygen in the root zone of soilless production systems.
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