Novel Control-Oriented Models for Liquid Transport in Falling Film Evaporator Tubes

The paper presents novel control-oriented transport models for evaporating liquid films in the tubes of a falling film evaporator. In this context, our goal consists in qualitatively mapping the experimentally observed input-output behavior. Two transport models are proposed, where the difference between them is that one allows overtaking of liquid particles and the other does not. The transport models are equipped with two new models of evaporation which are different from the commonly assumed uniform evaporation. The models are initially developed from the conservation laws in the form of partial differential equations. Using the method of characteristics we then obtain the input-output relations for the proposed models in the form of time-delay equations. The time-delay representation is advantageous for simulation and for the future control design. In a simulation study, we observe the principal properties of the models and find that they correspond well with the experimentally observed input-output behavior

Modelling and operational analysis of coal-fired supercritical power plant integrated with post-combustion carbon capture based on chemical absorption under UK grid requirement

Fossil-fuel fired power plants are subjected to stringent operational regime due to the influx of renewable resources and the CO2 emission reduction target. This study is aimed at modelling and analysis of supercritical coal-fired power plant (SCPP) integrated with post-combustion CO2 capture (PCC) and its response electricity grid demand constraints. Current status of dynamic modelling of SCPP integrated with PCC was reviewed to identify the gaps in knowledge. It was observed that no accurate dynamic model of an SCPP integrated with PCC had been reported in open literature. A steady state model of the SCPP integrated with PCC was developed with Aspen Plus®. The model was validated with the reference plant and it was found that the relative error is about 1.6%. The results of the conventional and advanced exergetic analysis showed that the energy/exergy consumption and the efficiency of the integrated system can be improved by recovering the avoidable exergy destruction in the whole system.Dynamic models of SCPP once-through boiler based on lumped parameter and distributed parameter approaches were compared. The distributed parameter model gave a more accurate prediction of the SCPP boiler dynamics at different load levels. Analysis of the strategies for operating the SCPP under the UK grid requirement as regards to primary frequency response was performed using the validated SCPP model. The results show that using turbine throttling approach, extraction stop or condensate stop individually was not sufficient to meet the grid requirement. A combination of turbine throttling, extraction stop and/or condensate stop can achieve a 10% increase in maximum continuous rating (MCR) of the power plant within 10 seconds to 30 seconds of primary frequency change as required by the UK grid.The dynamic model of SCPP was integrated with a validated and scaled-up model of PCC. Analysis of the strategies for operating the SCPP integrated with PCC under the UK grid requirement as regards to primary frequency response was undertaken. The results show that the stripper stop mechanism is not sufficient for the 10% MCR required for the primary response. The results show that the combination of stripper stop mechanism with extraction stop can meet the 10% MCR requirement for integrated plant operating at above 75% of its full capacity. The throttling and stripper stop configuration only barely meets the demand at full load capacity. The condensate stop combination with the stripper stop mechanism on the other hand could not meet the frequency response requirement at any load level

Industrial Chemistry Reactions: Kinetics, Mass Transfer and Industrial Reactor Design

Nowadays, the impressive progress of commercially available computers allows us to solve complicated mathematical problems in many scientific and technical fields. This revolution has reinvigorated all aspects of chemical engineering science. More sophisticated approaches to catalysis, kinetics, reactor design, and simulation have been developed thanks to the powerful calculation methods that have recently become available. It is well known that many chemical reactions are of great interest for industrial processes and must be conducted on a large scale in order to obtain needed information in thermodynamics, kinetics, and transport phenomena related to mass, energy, and momentum. For a reliable industrial-scale reactor design, all of this information must be employed in appropriate equations and mathematical models that allow for accurate and reliable simulations for scaling up purposes. The aim of this proposed Special Issue was to collect worldwide contributions from experts in the field of industrial reactor design based on kinetic and mass transfer studies. The following areas/sections were covered by the call for original papers: Kinetic studies on complex reaction schemes (multiphase systems); Kinetics and mass transfer in multifunctional reactors; Reactions in mass transfer-dominated regimes (fluid–solid and intraparticle diffusive limitations); Kinetic and mass transfer modeling using alternative approaches (ex. stochastic modeling); Simulations in pilot plants and industrial-sized reactors and scale-up studies based on kinetic studies (lab-to-plant approach)

TRANSIENT MODELING OF TWO-STAGE AND VARIABLE REFRIGERANT FLOW VAPOR COMPRESSION SYSTEMS WITH FROSTING AND DEFROSTING

This thesis presents the development of an advanced modeling framework for the transient simulation of vapor compression systems. This framework contains a wide range of components and its modular nature enables an arbitrary cycle configuration to be analyzed. One of the highlights of this framework is the first-principles heat exchanger models with many salient simulation capabilities. Specifically, a high-order discretized model employing finite volume analysis is developed based on a decoupled approach to modeling the heat transfer and pressure drop performance of the heat exchanger. The frosting and defrosting models developed in the thesis are integrated into this heat exchanger model, allowing more accurate performance assessment of heat pumps. Meanwhile, an advanced low-order moving boundary heat exchanger model is developed with switched model representations to accommodate the changing numbers of fluid zones under large disturbances. Compared to the existing moving boundary models in the literature, this new model accounts for refrigerant pressure drop and possesses a more accurate evaluation for the air side heat transfer. Based on this modeling framework, the transient characteristics of a flash tank vapor injection (FTVI) heat pump system undergoing cycling, frosting and reverse-cycle defrosting operations are thoroughly explored. The dynamic system response when subjected to a step change in the opening of the upper-stage electronic expansion valve is also investigated. Comparison between the predictions and experimental data shows that the simulation can adequately capture the transient heat transfer and fluid flow phenomena of the system and thus demonstrating the fidelity of the models. Furthermore, a pull-down simulation for a multi-split variable refrigerant flow (VRF) air-conditioning system with six indoor units has been carried out. Control strategy that aims to maintain the indoor air temperatures at set values is proposed. The simulation test for controllability shows that the proposed control strategy is feasible to achieve the temperature control of individual zones

Design, synthesis and use of chiral pheromone-based probes to study pheromone enantiomer discrimination in the pheromone binding proteins from the gypsy moth, Lymantria dispar

The gypsy moth is a widespread and harmful pest causing extensive damage to the Canada’s forest and orchard ecosystems. It uses (+)-disparlure as a sex pheromone. Discovery of the pheromone, including its absolute configuration, has enabled monitoring of gypsy moth populations. Disparlure of low enantiopurity is not attractive to the moths and, for this reason, enantiopure (+)-disparlure has been a synthetic target for many years. To access (+)-disparlure of high enantiopurity we have used a diastereoselective nucleophilic addition reaction with the enantiopure α-chloroaldehyde (2-chlorododecanal) that yields a stereocontrolled access to the 1,2-anti chlorohydrin core. The (+)-disparlure was prepared through a series of transformations that include a Mitsunobu inversion. We have successfully completed the synthesis of (+)-disparlure in 5 steps as compared to Iwaki’s first synthesis in 12 steps and Sharpless’s widely used synthesis in 6 steps. The same approach was used to produce 18-hydroxydisparlure enantiomers, which were coupled to a linker with an alkyne moiety at the end. The alkyne was then coupled to azide-based commercial fluorescent probes, to furnish fluorescent disparlure-based probes for physical studies. The gypsy moth has two different pheromone binding proteins, LdisPBP1 and LdisPBP2. Previously, our group has addressed the enantiomer selectivity of these two PBPs and found that PBP1 binds (-)-disparlure more strongly than (+)-disparlure, while PBP2 binds (+)-disparlure more strongly. Despite several binding assays, the interaction and discrimination of gypsy moth PBPs towards disparlure enantiomers are not fully understood due to lack of binding interaction and kinetic studies, which are technically demanding, due to the hydrophobicity of the pheromone. In this thesis, we have studied the binding interaction of deuterium-labelled (+)-disparlure and (-)-disparlure with LdisPBPs by 2H NMR spectroscopy. The results from NMR studies were correlated with the results from docking simulations of (+)-disparlure and (-)-disparlure bound to one internal site and multiple external sites of LdisPBP1 and LdisPBP2. These results indicated that (+)-disparlure and (-)-disparlure adopt different conformations and orientations in the binding pockets of LdisPBP1 and LdisPBP2. Most of the reported work on PBPs focuses on the pheromone binding affinities of PBPs. However, the pheromone-PBP interactions require more than half an hour to establish equilibrium, whereas male moths respond to female pheromones in milliseconds. Therefore, the interactions between pheromones and olfactory components such as PBPs and pheromone receptors may not be under thermodynamic control. In this thesis, we aimed to provide a dynamic perspective of pheromone-PBP interactions and to link these to the functions of PBPs. We have studied thermodynamic (Kd) and kinetic properties (kon and koff) of LdisPBPs-disparlure enantiomer interaction by fluorescence binding assays and kinetic experiments using fluorophore-tagged disparlure enantiomers. The result indicated that the binding preference of disparlure enantiomers to LdisPBPs. Based on the kinetic data of LdisPBPs with fluorophore-tagged disparlure enantiomers, we propose a kinetic model that includes a two-step binding process. Each of these two steps may contribute to a different function of the LdisPBPs

Modeling and simulation of the centrifugal reactive molecular distillation : development, assessment and application to upgrade high-boiling-point petroleum fractions

Orientador: Maria Regina Wolf MacielTese (doutorado) - Universidade Estadual de Campinas, Faculdade de Engenharia QuímicaResumo: O processo de destilação molecular reativa, no qual ocorre o acoplamento de destilação molecular e reação química simultaneamente, pode ser qualificado como um processo híbrido e também como um processo intensificado, dada a configuração do equipamento e as condições operacionais que viabilizam a implementação de alto vácuo (613,15 K foram reportadas nas correntes de destilado atingindo uma conversão do ATR-W 673,15 K+ superior a 64.3%, valores de grau API entre 19 e 21 e massa molar até 200 kg·kmol-1, e (ii) foram observadas alterações significativas nas frações analíticas >613,15 K e >813.15 K nas correntes de resíduo, atingindo uma conversão do ATR-W 673,15 K+ entre 8.0% e 53.1%, valores de grau API aproximadamente iguais a 11,9 e massa molar entre 2570 kg·kmol-1 - 2908 kg·kmol-1Abstract: The reactive molecular distillation process, in which, the molecular distillation process and reactive process occur simultaneously can be characterized like an intensified and hybrid process due to the particular features on the equipment configuration which lead to use higher vacuum (613.15 K analytical fraction were reported in the distillate stream reaching a conversion of the ATR-W 673.15 K+ higher than 64.3%, values of API gravity between 19-21 and molar mass up 200 kg·kmol-1, and (ii) significant changes were found in the >613.15 K and >813.15 K analytical fractions of the residue streams, reaching a conversion of the ATR-W 673.15 K+ between 8.0 and 53.1%, values of API gravity approximately equal to 11.9 and molar mass between 2570 kg·kmol-1 - 2908 kg·kmol-1DoutoradoDesenvolvimento de Processos QuímicosDoutor em Engenharia Químic

Applications of Mathematical Models in Engineering

The most influential research topic in the twenty-first century seems to be mathematics, as it generates innovation in a wide range of research fields. It supports all engineering fields, but also areas such as medicine, healthcare, business, etc. Therefore, the intention of this Special Issue is to deal with mathematical works related to engineering and multidisciplinary problems. Modern developments in theoretical and applied science have widely depended our knowledge of the derivatives and integrals of the fractional order appearing in engineering practices. Therefore, one goal of this Special Issue is to focus on recent achievements and future challenges in the theory and applications of fractional calculus in engineering sciences. The special issue included some original research articles that address significant issues and contribute towards the development of new concepts, methodologies, applications, trends and knowledge in mathematics. Potential topics include, but are not limited to, the following: Fractional mathematical models; Computational methods for the fractional PDEs in engineering; New mathematical approaches, innovations and challenges in biotechnologies and biomedicine; Applied mathematics; Engineering research based on advanced mathematical tools