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Yes / Process simulation of a single-step synthesis of DME based on CO2-enhanced gasification of rice straw was conducted using Aspen PlusTM. The process consists of gasification unit, heat recovery unit, gas purification unit, single-step DME synthesis, and DME separation unit. In the simulation, highly pure DME was produced by the control of CO2 concentration in syngas to a very low level prior to synthesis. A gasification system efficiency of 36.7% and CO2 emission of 1.31 kg/kg of DME were achieved. Bio-DME production based on CO2-enhanced gasification of biomass was found to be more cost-effective as it required 19.6% less biomass than that of DME production based on conventional biomass gasification. The performance and environmental benefits of the proposed process could be further improved by the utilization of unreacted gases and the handling of CO2 generated via incorporating poly-generation concept or carbon storage, which could also potentially improve process economics. / Ningbo Bureau of Science and Technology; Innovation Team Scheme; Major R&D Programme; Provincial Innovation Team on the Commercialisation of SOx and NOx Removal Technologies; University of Nottingham Ningbo China

With the advent of exascale architectures maximizing performance while maintaining energy consumption within reasonable limits has become one of the most critical design constraints. This constraint is particularly significant in light of the power budget of 20 MWatts set by the U.S. Department of Energy for exascale supercomputing facilities. Therefore, understanding an application's characteristics, execution pattern, energy footprint, and the interactions of such aspects is critical to improving the application's performance as well as its utilization of the underlying resources. With conventional methods of analyzing performance and energy consumption trends scientists are forced to limit themselves to a manageable number of design parameters. While these modeling techniques have catered to the needs of current high-performance computing systems, the complexity and scale of exascale systems demands that large-scale design-space-exploration techniques are developed to enable comprehensive analysis and evaluations. In this dissertation we present research on performance and energy modeling of current high performance computing and future exascale systems. Our thesis is focused on the design space exploration of current and future architectures, in terms of their reconfigurability, application's sensitivity to hardware characteristics (e.g., system clock, memory bandwidth), application's execution patterns, application's communication behavior, and utilization of resources. Our research is aimed at understanding the methods by which we may maximize performance of exascale systems, minimize energy consumption, and understand the trade offs between the two. We use analytical, statistical, and machine-learning approaches to develop accurate, portable and scalable performance and energy models. We develop application and machine abstractions using Aspen (a domain specific language) to implement and evaluate our modeling techniques. As part of our research we develop and evaluate system-level performance and energy-consumption models that form part of an automated modeling framework, which analyzes application signatures to evaluate sensitivity of reconfigurable hardware components for candidate exascale proxy applications. We also develop statistical and machine-learning based models of the application's execution patterns on heterogeneous platforms. We also propose a communication and computation modeling and mapping framework for exascale proxy architectures and evaluate the framework for an exascale proxy application. These models serve as external and internal extensions to Aspen, which enable proxy exascale architecture implementations and thus facilitate design space exploration of exascale systems. / Ph. D.

Organic esters are an important class of industrial and commercial chemicals that can be found in solvents, plasticizer, food flavours, detergents, agrochemicals, and pharmaceuticals. The most common way to synthesis organic esters is with esterification or transesterification. Where esterification was the chosen method in this thesis.  This thesis provides a techno-economic assessment on the production of propyl acetate and glycerol trivalerate through different continuous routes that is than compared with batch production under the same conditions. Simulations was done on trivalerate due to limited literature and data on pentaerythritol tetravalerate. Different continuous technologies that have been assessed in this thesis was plug flow reactor (PFR), Reactive Distillation (RD), and Reactive – Extractive Distillation (RED). The production of mono- and polyol esters with different unit operators was simulated in Aspen Plus V.14. Techno-Economic analysis was conducted with APEA (Aspen Process Economic Analyzer), where cost of raw materials, products, and utilities was inserted to evaluate annual operating cost and product sale. Reaction kinetic for esterification of trivalerate was estimated by obtained values from simulations of a Gibbs reactor in Aspen Plus at four different temperatures. Kinetics was estimated by applying the relation between the chemical equilibrium constant and the Arrhenius equation. Where rate constant and activation energy for forward and revers reaction was obtained by varying min and max values for lsqcurvefit in MATLAB and then validate results with published kinetics.  Results from production of propyl acetate with batch, PFR and RED provides an annual profit of approximately 1 M$ at a capacity of 41.65 kton/year. The three different process provides also approximately an equal capital cost, operating cost, equipment cost, and installed cost according to APEA. RED provided the lowest propyl acetate yield at 93%, batch and PFR provided a propyl acetate yield of 94%.  Results from production of trivalerate with batch, PFR, and RD provides an annual profit of 5.4, 5.78, and 9.2 M$ at a capacity of approximately 5 kton/year. Where RD process provides the lowest capital cost, operating cost, equipment cost, and installed cost compared to batch and PFR processes according to APEA. Obtained results from production of trivalerate can be used to evaluate the economic and technical feasibility of a continuous production plant for pentaerythritol tetravalerate (PETV). Where initial simulations show a good economic and technical viability of a continuous ester production plant.

Orientador: Rubens Maciel Filho / Tese (doutorado) - Universidade Estadual de Campinas, Faculdade de Engenharia Química / Made available in DSpace on 2018-08-23T11:34:50Z (GMT). No. of bitstreams: 1 Maia_JulioPereira_D.pdf: 8705466 bytes, checksum: e604d7a471ca19eb99492912d431174b (MD5) Previous issue date: 2013 / Resumo: Esta tese apresenta um estudo de estratégias de esquemas de controle em unidades de destilação a vácuo de refinarias de petróleo, com o uso de dados e informações de uma refinaria brasileira, de modo a se desenvolver uma simulação representativa do processo, onde uma diferença global máxima de 5% entre os resultados de simulação e os dados de saída reais foi obtida. A simulação foi executada com alto nível de detalhamento, com cálculos de queda de pressão, dimensionamento de sistemas de bombeamento e uso de internos de coluna comerciais. Uma análise paramétrica foi executada para a verificação das variáveis mais influentes do processo. A simulação em estado estacionário resultante foi então convertida para o regime dinâmico, onde um esquema de controle equivalente ao esquema de controle da planta real foi implementado. Este esquema de controle foi submetido a um conjunto de perturbações usuais ao processo real, produzindo respostas dinâmicas do processo para cada perturbação aplicada. Pela análise das dinâmicas destas respostas e das respostas do sistema em malha aberta, um esquema de controle alternativo foi proposto e verificado da mesma maneira que o esquema de controle equivalente. Malhas de controle específicas para quantificar a qualidade dos produtos, tendo por base o índice ASTM D86 foram inseridas. A comparação entre os dois esquemas de controle por meio das respostas dinâmicas na qualidade dos produtos, considerando como parâmetro o ISE (Integral Squared Error) das malhas de cada esquema para comparação, apresentou uma redução média do erro em 70% na qualidade dos produtos principais / Abstract: A petroleum vacuum distillation unit study on control scheme strategies is developed in this work. Real plant data and information is gathered from a Brazilian Refinery to develop a representative simulation of the process, which had achieved a maximum 5% overall difference from the plant results. The simulation was set to be highly detailed, including pressure drop calculations, pumping system and the use of commercial column internals (packing and plates) in it. A parametric analysis was carried in order to verify the most influent variables in the process, with respect to temperature profiles, product flows and product qualities. The resultant steady state simulation was then converted into dynamic regime, when a control scheme equivalent to the real plant control scheme was implemented. This control scheme was then subjected to a set of common perturbations that occur in the real process, producing the dynamic response of the process to each perturbation applied. By analyzing the dynamics of these responses and the open loop responses, an alternative control scheme is proposed and verified in the same manner the later one was. A specific control loop was proposed to account a petroleum product quality index, such as ASTM D86 95% recovery. The comparison of the control schemes by means of the dynamic responses considering the correlated ISE (integral squared error) of each scheme has shown an average error reduction of 70% in the main products quality / Doutorado / Desenvolvimento de Processos Químicos / Doutor em Engenharia Química

Le développement du bois énergie est un des principaux leviers dans la lutte contre le changement climatique. Cependant son utilisation à grande échelle n’est pas sans risque pour l’environnement. Afin de quantifier les impacts environnementaux de la filière bois énergie, nous avons, dans un premier temps, développé un modèle systémique de la filière, depuis la forêt jusqu’à la production d’énergie. Deux technologies ont été considérées pour la co-production d’électricité et de chaleur à partir de biomasse forestière : l’une, traditionnelle, par combustion directe, et l’autre, plus avancée mais moins mature, par gazéification. Dans le cas de la gazéification, nous avons défini les conditions opératoires les plus favorables du procédé en tenant compte des rendements énergétiques et exergétiques ainsi que de la qualité du syngas. Dans un deuxième temps, nous avons calculé les flux de carbone et de minéraux exportés lors de la récolte du bois ainsi que le nombre d’hectares requis, puis les ressources et rejets liées au fonctionnement des centrales biomasses. Nous avons noté qu’une intensification des pratiques sylvicoles résultait en une augmentation des exportations de minéraux. Enfin, nous avons évalué les performances environnementales des deux filières à l’aide d’une Analyse de Cycle de Vie (ACV). Dans le contexte énergétique français, les deux systèmes offrent des performances très similaires, avec un léger avantage à la combustion. Du point de vue du changement climatique, il serait plus particulièrement bénéfique de développer ces procédés biomasse afin de remplacer les technologies de production d’énergie basées sur les combustibles fossiles / Biomass is one of the most promising renewable energy source in Europe. Its use as a substitute to fossil energy is expected to mitigate climate change. However, potential drawbacks are also feared with large scale development. In order to assess the environmental impacts of the biomass-to-energy chain, we firstly developed a model of the bioenergy system, from the forest to the energy production. We focused on two biomass power plants for combined heat and power (CHP) production: one is based on the conventional direct combustion process while the other is based on the more advanced gasification process. Gasification offers higher electrical efficiency, but its development is still facing technical difficulties. In case of the gasification process, we defined the best operating conditions regarding energetic and exergetic efficiencies, as well as the syngas quality requirements. Secondly, we calculated the carbon and mineral flows taken from the forest through energy wood harvesting, along with the forested area required to feed the CHP plant. The other resources and emissions related to the plant operation were also predicted. We observed that more extensive forestry practices led to an increase in the mineral exports. Finally, we evaluated the environmental performance of the two biomass CHP plants using life cycle assessment (LCA). Within French energy context, we found that both CHP technologies had very similar impacts with a slight advantage toward the combustion process. It appears of particular benefit to replace current fossil energy systems with biomass CHP plants to reduce climate change

Ce travail de recherche porte sur la modélisation mathématique des principaux procédés sidérurgiques en suivant une approche systémique. L’objectif est d’élaborer un outil de modélisation de l’ensemble de la filière destiné à l’optimiser du point de vue énergétique et environnemental. Nous avons développé des modèles physico-chimiques du haut fourneau, de la cokerie, de l’agglomération et du convertisseur. Ces modèles ont ensuite été reliés entre eux sous forme d’un diagramme de flux unique en utilisant le logiciel ASPEN Plus. Dans une première partie, nous nous sommes particulièrement intéressés au haut fourneau à recyclage, une variante innovante du haut fourneau dans laquelle les gaz de gueulard sont recyclés et réinjectés aux tuyères après capture du CO2. Nous avons testé une réinjection à un niveau (aux tuyères) et à deux niveaux (tuyères et ventre). Les résultats ont été comparés avec succès à des données expérimentales issues d’un réacteur pilote et montrent que le recyclage permet une baisse de plus de 20 % des émissions de CO2 du haut fourneau. Le recyclage à deux niveaux ne semble pas plus performant que celui à un seul niveau. Dans un deuxième temps, nous avons simulé le fonctionnement d’une usine sidérurgique intégrée dans son ensemble. Différentes configurations ont été testées, pour un haut fourneau classique ou un haut fourneau à recyclage, en considérant un éventuel recyclage du laitier de convertisseur à l’agglomération, et en étudiant l’influence de la teneur en silicium de la fonte sur toute la filière. On montre notamment qu’il est possible de réduire le prix de revient de la tonne d’acier en substituant et recyclant différents sous-produits / This research study deals with mathematical modeling of the main steelmaking processes following a systems approach. The objective was to build a modeling tool of the whole steelmaking route devoted to its energetic and environmental optimization. We developed physical-chemical models for the blast furnace, the coke oven, the sintering plant and the basic oxygen furnace. These models were then linked together in a single flow sheet using the ASPEN Plus software. First, we focused on the top gas recycling blast furnace, a novel variant of the blast furnace in which the top gas is recycled and re-injected into the tuyeres after CO2 removal and capture. We tested both a reinjection at one level (tuyeres only) and at two levels (tuyeres and shaft). The results were successfully compared with experimental data from a pilot reactor and demonstrate that recycling can lower the blast furnace CO2 emissions by more than 20%. Recycling at two levels does not seem more efficient than at a single level. Second, we simulated the operation of an entire integrated steelmaking plant. Different configurations were tested, using a conventional blast furnace or a top gas recycling blast furnace, considering a possible recycling of the converter slag to the sintering plant, and studying the influence of Si content in the hot metal on the entire steelmaking plant operation. We show that it is possible to reduce the cost of producing steel by substituting and recycling various by-products

<p>Primary cell walls are a composite of cellulose microfibrilsand hemicelluloses. Xyloglucan is the principal hemicelluloseof primary cell walls of dicotyledons. Xyloglucanendotransglycosylases (XETs) cleave and religate xyloglucanpolymers in plant cell walls. A XET (PttXET16A) from hybridaspen has been heterologously expressed and characterized inour lab.</p><p>To study XETs enzymology on a molecular level a series ofnovel xyloglucan oligosaccharides (XGOs) have been synthesized.The chromogenic 2-nitrophenol XGO and fluorogenic XGOs havebeen used as kinetic probes for PttXET16A. The first 3-Dstructure of the XET and of the enzyme-substrate complexrevealed new insights into the requirements fortransglycosylation.</p><p>Cellulose fibers are an important raw material for manyindustries. In a novel chemo-enzymatic approach, thetransglycosylating activity of XET was used for biomimeticfiber surface modification. The aminoalditol XGO derivate wasused as key intermediate to incorporate novel chemicalfunctionality into xyloglucan. TheXGO derivatives wereintegrated into xyloglucan with PttXET16A. The resultingmodified xyloglucan was used as a versatile tool fiber surfacemodification.</p>

The waste heat recovery technologies have become very relevant since many industrial plants continuously reject large amounts of thermal energy during normal operation which contributes to the increase of the production costs and also impacts the environment. The simulation programs used in industrial engineering enable development and optimization of the operational processes in a cost-effective way. The company Chematur Engineering AB, which supplies chemical plants in many different fields of use on a worldwide basis, was interested in the investigation of the possibilities for effective waste heat recovery from the hydrogenation of dinitrotoluene, which is a sub-process in the toluene diisocyanate manufacture plant. The project objective was to implement waste heat recovery by application of the Organic Rankine Cycle and the Absorption Refrigeration Cycle technologies. Modeling and design of the Organic Rankine Cycle and the Absorption Refrigeration Cycle systems was performed by using Aspen Plus® simulation software where the waste heat carrier was represented by hot water, coming from the internal cooling system in the hydrogenation process. Among the working fluids investigated were ammonia, butane, isobutane, propane, R-123, R-134a, R-227ea, R-245fa, and ammonia-water and LiBr-water working pairs. The simulations have been performed for different plant capacities with different temperatures of the hydrogenation process. The results show that the application of the Organic Rankine Cycle technology is the most feasible solution where the use of ammonia, R-123, R-245fa and butane as the working fluids is beneficial with regards to power production and pay-off time, while R-245fa and butane are the most sustainable choices considering the environment.

The cryogenic carbon capture™ (CCC) process provides energy- and cost-efficient carbon capture and can be configured to provide an energy storage system using an open-loop natural gas (NG) refrigeration system, which is called energy storing cryogenic carbon capture (CCC-ES™). This investigation focuses on the transient operation and especially on the dynamic response of this energy storage system and explores its efficiency, effectiveness, design, and operation. This investigation included four tasks.The first task explores the steady-state design of four different natural gas liquefaction processes simulated by Aspen HYSYS. These processes differ from traditional LNG process in that the CCC process vaporizes the LNG and the cold vapors return through the LNG heat exchangers, exchanging sensible heat with the incoming flows. The comparisons include costs and energy performance with individually optimized processes, each operating at three operating conditions: energy storage, energy recovery, and balanced operation. The second task examines steady-state and transient models and optimization of natural gas liquefaction using Aspen HYSYS. Steady-state exergy and heat exchanger efficiency analyses characterize the performance of several potential systems. Transient analyses of the optimal steady-state model produced most of the results discussed here. The third task explores transient Aspen HYSYS modeling and optimization of two natural gas liquefaction processes and identifies the rate-limiting process components during load variations. Novel flowrate variations included in this investigation drive transient responses of all units, especially compressors and heat exchangers. Model-predictive controls (MPC) effectively manages such heat exchangers and compares favorably with results using traditional controls. The last task shows how an unprocessed natural gas (NG) pretreatment system can remove more than 90% of the CO2 from NG with CCC technology using Aspen Plus simulations and experimental data. This task shows how CCC-based technology can treat NG streams to prepare them for LNG use. Data from an experimental bench-scale apparatus verify simulation results. Simulated results on carbon (CO2) capture qualitatively and quantitatively agree with experimental results as a function of feedstock properties.