Application of AI in Modeling of Real System in Chemistry

In recent years, discharge of synthetic dye waste from different industries leading to aquatic and environmental pollution is a serious global problem of great concern. Hence, the removal of dye prediction plays an important role in wastewater management and conservation of nature. Artificial intelligence methods are popular owing due to its ease of use and high level of accuracy. This chapter proposes a detailed review of artificial intelligence-based removal dye prediction methods particularly multiple linear regression (MLR), artificial neural networks (ANNs), and least squares-support vector machine (LS-SVM). Furthermore, this chapter will focus on ensemble prediction models (EPMs) used for removal dye prediction. EPMs improve the prediction accuracy by integrating several prediction models. The principles, advantages, disadvantages, and applications of these artificial intelligence-based methods are explained in this chapter. Furthermore, future directions of the research on artificial intelligence-based removal dye prediction methods are discussed

Developing a model for mass transfer in adsorption packed-bed filters

Air filtering is an effective approach to maintain the indoor air quality while keeping the building energy consumption at an acceptable range. Adsorption filters are one of the most common types of air purifying devices. One concern about these filters, which inspired much research, is to determine their replacement time, since their efficiency decreases over time during the adsorption process. Therefore, a mass transfer model for adsorption filters had to be developed to predict the decay in filter efficiency over time as a function of the bed properties, the air flow rate, and the adsorbent-adsorbate system characteristics. This analytical model is validated systematically with experimental results obtained from a small scale and a large scale experimental setup, for two types of contaminants (MEK and n-hexane), at low, middle and high levels of inlet concentration. The model results are then compared with two previously developed models that solve the equations governing mass transfer; one is analytic and one is numerical. The proposed model shows clear advantages over those ones. Once validated, the model is applied to study the effect of varying four main operating parameters: the convective mass transfer coefficient, the diffusivity within the porous pellets, the air volume flow rate and the pellet size. When studying the effect of varying the air flow rate or the pellet size, the parametric study is carried out in large ranges of Biot number, in order to avoid the influence of convective mass transfer coefficient variations. Indeed it is shown that for large Biot number the controlling parameter is diffusivity within the particles (as anticipated) while, for small Biot number, the convective mass transfer coefficient is the dominant resistance. Finally, the variations of initial efficiency and bed saturation time with respect to changes of these four parameters are discussed

Adsorption of Hexavalent Chromium from Aqueous Matrix Using Chemically Activated Wood-decaying Fungi: Continuous System

Import 22/07/2015Diplomová práce je zaměřena na studium odstranění chromu s oxidačním číslem VI z vodné matrice dynamickým systémem za pomocí chemicky aktivovaného biosorbentu Troudnatce pásovaného (Fomitopsis pinicola). Základem práce je popis biosorpčního procesu ze všeobecného pohledu a bližší zaměření na biosorpci probíhající v dynamickém systému. Součástí práce je popis optimálních podmínek biosorpce sledovaného biosorbentu, získaných při studiu ve statickém systému, a jejich následná aplikace do systému dynamického. Taktéž zkoumání činitelů, ovlivňující dynamický systém, jako je rychlost průtoku kolonou a výška sloupce kolony. Výsledkem práce je zhodnotit účinnost biosorpce Troudnatcem pásovaným za pomocí dynamického systému na modelové vodné matrici s obsahem Cr(VI) a poskytnout tak podklady pro následné eventuální zkoumání na reálné průmyslové odpadní vodě a pro využití v reálném provozu.The thesis is focused on the study of the removal of hexavalent chromium VI from the aqueous matrix in dynamic system, using chemically activated biosorbent Fomitopsis pinicola. The basis is the description biosorption process from the general perspective and describes a biosorption in detail, running in a dynamic system. Part of this work is to describe the optimal conditions biosorption monitored biosorbents, obtained while studying in a static system, and its subsequent application to the dynamic system. Also examination of the factors, affecting the dynamic system, such as the flow rate of the column and the height of the column. The result of this work is to evaluate the efficiency of biosorption Fomitopsis pinicola using dynamic system in the model aqueous matrix containing Cr (VI) and to provide a basis for eventual subsequent explorations in the real industrial waste water and use for in real traffic.Prezenční546 - Institut environmentálního inženýrstvívýborn

Bidirectional optimization of the melting spinning process

This is the author's accepted manuscript (under the provisional title "Bi-directional optimization of the melting spinning process with an immune-enhanced neural network"). The final published article is available from the link below. Copyright 2014 @ IEEE.A bidirectional optimizing approach for the melting spinning process based on an immune-enhanced neural network is proposed. The proposed bidirectional model can not only reveal the internal nonlinear relationship between the process configuration and the quality indices of the fibers as final product, but also provide a tool for engineers to develop new fiber products with expected quality specifications. A neural network is taken as the basis for the bidirectional model, and an immune component is introduced to enlarge the searching scope of the solution field so that the neural network has a larger possibility to find the appropriate and reasonable solution, and the error of prediction can therefore be eliminated. The proposed intelligent model can also help to determine what kind of process configuration should be made in order to produce satisfactory fiber products. To make the proposed model practical to the manufacturing, a software platform is developed. Simulation results show that the proposed model can eliminate the approximation error raised by the neural network-based optimizing model, which is due to the extension of focusing scope by the artificial immune mechanism. Meanwhile, the proposed model with the corresponding software can conduct optimization in two directions, namely, the process optimization and category development, and the corresponding results outperform those with an ordinary neural network-based intelligent model. It is also proved that the proposed model has the potential to act as a valuable tool from which the engineers and decision makers of the spinning process could benefit.National Nature Science Foundation of China, Ministry of Education of China, the Shanghai Committee of Science and Technology), and the Fundamental Research Funds for the Central Universities

Aplicaciones del carbón activado y nuevas fibras carbonosas en el manejo de las intoxicaciones pediátricas

[ES]La fase inicial del tratamiento de las intoxicaciones se centra en los aspectos fundamentales del soporte vital básico, como el manejo de la vía aérea, oxigenación y ventilación, la circulación, la termorregulación (el ABCD de la resucitación) y la disponibilidad de sustrato (glucosa). En la mayoría de intoxicaciones no se requiere la descontaminación gastrointestinal y no se realiza de rutina, aunque se considera que el carbón activado es el pilar de la descontaminación gastrointestinal. Tras una cuidadosa consideración de los riesgos, la descontaminación gastrointestinal debe ser dirigida a aquellos pacientes que tengan una exposición potencialmente amenazadora para la vida, de forma que en la actualidad se recomienda utilizarla solo en aquellas circunstancias en las cuales haya una expectativa razonable de que el resultado pueda ser mejorado con un riesgo mínimo o proporcionado. El carbón activado es una forma altamente porosa de carbón con un área de superficie de 950-2000 m2/g que es capaz de adsorber tóxicos. La capacidad de adsorción de los diferentes carbones activados depende de la superficie que ofrecen. El carbón activado de alta área de superficie tiene mejores propiedades de adsorción cuando se compara con dosis iguales de carbón activado de baja área de superficie, y es considerado más palatable. Los OBJETIVOS GENERALES de nuestro estudio son los siguientes: 1.Realizar una exhaustiva revisión bibliográfica del estado actual de los conocimientos sobre el manejo de las intoxicaciones pediátricas, dada la frecuencia e importancia de esta patología en un servicio de Urgencias de Pediatría. 2.De forma general el estudio in vitro planteado pretende analizar e interpretar el proceso de adsorción de fármacos de uso pediátrico sobre diferentes materiales carbonosos para dilucidar su eficacia terapéutica en situaciones de intoxicaciones medicamentosas. Como fármacos se han seleccionado el paracetamol, el hidrocloruro de difenhidramina y el hidrobromuro de dextrometorfano, todos ellos de uso habitual en Pediatría. Los materiales carbonosos seleccionados para actuar como adsorbentes han sido también tres: carbón activado granular, carbón activado en polvo y una fibra de carbón activada. El estudio se ha centrado concretamente en la consecución de los siguientes OBJETIVOS ESPECÍFICOS: 1.Establecer las características texturales de los tres adsorbentes seleccionados para analizar en qué medida pueden condicionar el proceso de adsorción de los fármacos. 2.Obtener las isotermas de adsorción de equilibrio de cada fármaco con cada uno de los adsorbentes con el fin de determinar los parámetros característicos de cada sistema adsorbente-adsorbato. 3.Analizar comparativamente los resultados de equilibrio para deducir información sobre sus posibilidades terapéuticas ante intoxicaciones pediátricas por fármacos. 4.Estudiar el proceso de adsorción desde el punto de vista cinético para cada fármaco con cada uno de los adsorbentes a través de la obtención de curvas de ruptura. 5.Interpretar dichas curvas de ruptura mediante los modelos apropiados para obtener parámetros que permitan llegar a establecer la potencialidad de los diferentes adsorbentes en cuanto a su posible efectividad real en el tratamiento de intoxicaciones pediátricas medicamentosas

Yeni fonksiyonel polimerlerle Cd(II), Cu(II), Ni(II) ve Pb(II) iyonlarının adsorpsiyonunun incelenmesi

06.03.2018 tarihli ve 30352 sayılı Resmi Gazetede yayımlanan “Yükseköğretim Kanunu İle Bazı Kanun Ve Kanun Hükmünde Kararnamelerde Değişiklik Yapılması Hakkında Kanun” ile 18.06.2018 tarihli “Lisansüstü Tezlerin Elektronik Ortamda Toplanması, Düzenlenmesi ve Erişime Açılmasına İlişkin Yönerge” gereğince tam metin erişime açılmıştır.Anahtar kelimeler: Ağır metaller, adsorpsiyon, poliamin- poliüre polimeri, izoterm, kinetik, termodinamik, yapay sinir ağları. Bu çalışmada, poliamin- poliüre polimeri sentezlendi ve sentezlenen bu polimer piromellitik dianhidrit ve 2,4 dihidroksibenzaldehit ile modifiye edildi. Bu polimerlerin elementel analiz ve FTIR spektroskopik teknikleri ile karakterizasyonları yapıldı. Piromellitik dianhidrit ile modifiye edilmiş poliamin-poliüre polimeri (PMPPP) ve 2,4 dihidroksibenzaldehit modifiye edilmiş poliamin-poliüre polimeri (DMPPP) ile Cd(II), Cu(II), Ni(II) ve Pb(II) iyonlarının kesikli adsorpsiyon çalışmaları yapıldı. Adsorpsiyon çalışmalarında pH, temas süresi, adsorban miktarı, ağır metal başlangıç konsantrasyonu ve sıcaklık gibi parametrelerin etkisi incelendi. İzoterm ve kinetik incelemeleri sonucunda her iki polimerle tüm metallerin adsorpsiyonunun Langmuir izoterm modeli ve Hayali ikinci derece kinetik modeline uygunluğu saptandı, tanecik içi difüzyon modeli incelemesi sonucunda ise tanecik içi difüzyonun tek başına hız sınırlayıcı etken olmadığı anlaşıldı. Sıcaklık çalışması sonuçları ile termodinamik parametreler hesaplandı. Termodinamik hesaplamalar sonucu, çalışılan tüm metaller ve her bir polimer için gerçekleştirilen adsorpsiyon proseslerinin endotermik, tersinmez ve kendiliğinden gerçekleşir özellikte olduğu görüldü. Karma metal çözeltilerinin adsorpsiyon- desorpsiyon çalışmaları gerçekleştirildi. Metallerin bir arada bulunduğu sentetik çözeltilerde de polimerlerin ağır metal giderim yüzdelerinin yüksek olduğu görüldü. Desorpsiyon verimlerinden de polimerlerin tekrarlı kullanımlarının mümkün olduğu sonucuna varıldı. Endüstriyel atıksularla gerçekleştirilen uygulamalar, yeni polimerlerin seçilen ağır metalleri gerçek atıksu örneklerinde de yüksek verimlerle adsorplayabildiğini gösterdi. Sentezlenen yeni fonksiyonel polimer ile gerçekleştirilen Cd(II), Cu(II), Ni(II) ve Pb(II) metal iyonlarının adsorpsiyon çalışmalarının sonuçları bir mühendislik uygulaması olarak YSA ile modellendi. Oluşturulan YSA modellerinin tahmin performansları değerlendirildi. Performans değerlendirmesi sonucunda YSA modellerinin, adsorpsiyon sonuçlarını başarıyla tahmin ettiği görüldü.Key words: Heavy metals, adsorption, polyamine-polyurea polymer, isotherms, kinetics, thermodynamics, artificial neural networks. In this study, polyamine-polyurea polymer was synthesized and the synthesized polymer was modified with pyromellitic dianhydride and 2,4 dihydroxybenzaldehyde. The characterizations of these polymers were performed with elemental analysis and FTIR spectroscopic techniques. Polyamine-polyurea polymer modified with pyromellitic dianhydride (PMPPP) and polyamine-polyurea polymer modified with 2,4 dihydroxybenzaldehyde (DMPPP) were used to perform batch adsorption studies of Cd(II), Cu(II), Ni(II) and Pb(II) ions. Adsorption studies were carried out to examine effects of parameters such as pH, contact time, amount of adsorbent, initial concentration of heavy metals and the temperature. As a result of isotherm and kinetic studies of all metals with both polymers, the adsorption procces was found to comply with Langmuir isotherm model and Pseudo-second-order kinetic model. Results of intra-particle diffusion model analysis, it was revealed that the intra-particle diffusion was not a single speed limiting factor. Thermodynamic parameters that calculated with the results of temperature studies showed the adsorption processes for all metals with each polymer have endothermic, irreversible and spontaneous nature. Adsorption-desorption studies were performed with mixed metal solution. Heavy metal removal percentages of the polymers from synthetic solutions having a combination of metals were found to be high. Desorption yields suggested that repeated use of polymers is possible. Carried out applications with industrial wastewater showed selected heavy metals in actual wastewater samples can be adsorbed by new polymers with high yields. Performed study results of Cd(II), Cu(II), Ni(II) and Pb(II) metal ions adsorption by synthesized new functional polymers modeled with ANN as an engineering practice. Prediction performance of the created ANN models was evaluated. Evaluating results of model performance showed that the adsorption outputs were successfully predicted with the ANN model

Use of BDST and an ANN model for prediction of dye adsorption efficiency of Eucalyptus camaldulensis barks in fixed-bed system

In this study, the Bohart and Adams' model taking into account bed depth, and influent dye concentration was studied to exhibit adsorption process of textile dyes (Basic Blue 41 - BB41 and Reactive Black 5 - RB5) in glass columns using tree barks (Eucalyptus camaldulensis). Adsorption capacity coefficient values are determined using the Bohart and Adams' bed depth service model. The model indicated that adsorption properties of E. camaldulensis barks conform for tertiary treatment for textile BB41 and RB5 containing wastewaters. An artificial neural network (ANN) based model for determining dye adsorption capability of bed system is also developed. The breakthrough curves of adsorption are also exhibited by this model. Results showed that ANN model could describe present system. Results showed that with the increases of bed height, and the decreases of influent dye concentrations, the breakthrough time was delayed. © 2010 Elsevier Ltd. All rights reserved