Browsing by Subject "simulations"
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Item A Comparative Study between Newtonian and Non-Newtonian Models in a Stenosis of a Carotid Artery(2013-12-10) Khambhampati, Tejasvi KrishnaBlood, the most significant biological fluids plays a very vital role in the human mechanism, in terms of supplying the required nutrients to different parts of the human body, removing waste products and defending the body against infection through the action of antibodies. Therefore, it is imperative that blood flow must be studied in great detail. Hemodynamic analysis of blood flow in vascular beds and prosthetic devices requires the rheological behavior of blood to be characterized through appropriate constitutive equations relating the stress to deformation and rate of deformation. Numerical simulations, although not very accurate, provide an excellent alternative around this difficulty. As part of the preliminary studies, the Newtonian model of blood was assumed, and wall shear stresses have been plotted at certain critical points. Profiles of wall shear stress were then compared with the experimental results of Ku and Giddens. A numerical investigation of blood flow in stenosed carotid artery of the human body is presented in this thesis. Using a three-dimensional computational model of the stenosis, simulations were performed to capture the Non-Newtonian behavior of blood. The flow is considered as being pulsatile, with appropriate realistic boundary conditions. A shear thinning model (Carreau?s) and a visco-elastic model (Yeleswarapu?s Olydroyd-B model) have been employed to predict wall shear stress for the case of a healthy carotid artery and two cases of stenosed carotid artery models (50% and 90% stenosed carotid artery). From these simulation results, it was observed that wall shear stresses predicted by the models at certain critical points are different. Recirculation zones, flow separation and associated negative wall shear stress were observed in certain cases.Item Computational Evaluation of Metal-Organic Frameworks for CO2 Capture(2013-03-20) Yu, JiameiMetal-organic frameworks (MOFs), a new class of porous solids comprised of metal-containing nodes linked by organic ligands, have become promising materials for gas separations. In particular, their flexible chemistry makes them attractive for CO2 capture from flue gas streams in post-combustion plants. Although numerous efforts have been exerted on the investigation of MOFs for CO2 capture, the exploration of the effects from coexisting components present in very dilute proportions in flue gases is limited because of the experimental difficulty to determine the coadsorption of CO2 with trace components. In this regard, molecular simulations show superiority. In this study, molecular simulations are used to estimate the in?uence of impurities: water, O2, and SO2 on post-combustion CO2 capture in MOFs. Firstly, two MOFs with coordinatively unsaturated metal sites (CUMs), HKUST-1 and Mg-MOF-74 are explored. Increase of CO2 adsorption is observed for hydrated HKUST-1; on the contrary, the opposite water adsorption behavior is observed in hydrated Mg-MOF-74, leading to decrease of CO2 adsorption. Further, water effects on CO2 capture in M-HKUST1 (M = Mg, Zn, Co, Ni) are evaluated to test whether comparing the binding energy could be a general method to evaluate water effects in MOFs with CUMs. It is found that the method works well for Zn-, Co-, and Ni-HKUST1 but partially for Mg-HKUST1. In addition, the effects of O2 and SO2 on CO2 capture in MOFs are also investigated for the first time, showing that the effects of O2 may be negligible but SO2 has negative effects in the CO2 capture process in HKUST-1 systems. Secondly, the influences of water on CO2 capture in three UiO-66 MOFs with functional groups, ?NH2, ?OH and ?Br are explored, respectively. For UiO-66-NH2 and -OH, the presence of water lowers CO2 adsorption significantly; in contrast, water shows much smaller effects in UiO-66-Br. Moreover, the presence of SO2 decreases water adsorption but enhances CO2 uptakes slightly in both UiO-66-NH2 and -Br. Finally, the effects of impurities on CO2 capture in a MOF with suitable pore size (PCN-200) are analyzed. The adsorption of both CO2 and N2 decrease substantially even with 1% water present in the mixture. In addition, the presence of low SO2 does not show obvious effect in PCN-200. However, a lower CO2 adsorption is observed for a mixture with a high SO2 content. In collaboration with experimental groups, the performances of three new MOFs in CO2 capture are evaluated using molecular simulations. The computational results demonstrate the feasibility of precisely designing single-molecule traps (SMT) for CO2 capture. Also, a multi-functional MOF with micro-porosity, open Cu2+ sites and amine groups has also proved computationally the selective adsorption of CO2 over CH4 and N2. Last, we demonstrate that charge separation is an effective strategy for improving CO2 capture in MOFs.Item Computational study of the complexation of metal ion precursors in dendritic polymers(2009-05-15) Tarazona Vasquez, FranciscoMetal ions are important for medical, environmental and catalytic applications. They are used as precursor molecules for the manufacture of metal nanocatalysts, which are promising materials for an array of biomedical, industrial, and technological applications. Understanding the effect of the environment upon a metal ion-dendrimer system constitutes a step closer to the understanding of the liquid phase templated synthesis of metal nanoparticles. In this dissertation we have used computational techniques such as abinitio calculations and molecular dynamics (MD) simulations to investigate the complexation of Cu(II) and Pt(II) metal ions to a polyamidoamine (PAMAM) dendritic polymer from structural, thermodynamic, and kinetic viewpoints. First, we analyze the local configuration of a low generation polyamidoamine dendrimer to understand the role of intramolecular interactions. Then, we examine the local configuration of dendrimer outer pockets in order to determine their capacity to encapsulate water within. Next, the complexation of Cu(II) with a small ?OH terminated dendrimer in presence of solvent and counterions is investigated. This relatively simple system gives insight on how cationic species bind within a dendrimer. The complexation of potassium tetrachloroplatinate, commonly used precursor salt in dendrimer templated synthesis of platinum and bimetallic platinum-containing nanoparticles, with PAMAM dendrimer has been the subject of several experimental reports. So we investigate the complexation of potassium tetrachloroplatinate within a dendrimer outer pocket in order to understand the effect of dendrimer branches, Pt(II) speciation, pH, solvent and counterions upon it. Our study shows that dendrimer branches can improve the thermodynamics but can also preclude the kinetics by raising the energy barriers. Our study provides an explanation of why, where Pt(II) and how Pt(II) binds. We believe that these molecular level details, unaccessible to experimental techniques, can be a helpful contribution toward furthering our understanding of the complexation of Pt(II) and the starting point to study the next step of dendrimer templated synthesis, the reduction of Pt(II) into platinum nanoparticles inside pockets.Item New methodology for transmission line relay testing and evaluation using advanced tools(Texas A&M University, 2004-09-30) Ristanovic, DraganProtective relays are important parts of the power system. The protection guards valuable equipment, and protective relays play a vital role in performing the task. The relay detects fault conditions within an assigned area, opens and closes output contacts to cause the operation of other devices under its control. The relay acts to operate the appropriate circuit breakers to prevent damage to personnel and property. To ensure consistent reliability and proper operation, protective relay equipment must be evaluated and tested. The importance of the relay evaluation issue is linked to capability to test the relays and relaying systems using very accurate waveform representation of a fault event. The purpose of testing protective relays is to ensure correct operation of the relay for all possible power system conditions and disturbances. To fulfill this purpose, relay testing in varying network configurations and with different fault types is required. There are a variety of options that have different performance potentials and implementation constraints. Use of digital simulators to test protective relays has proven to be an invaluable mean to evaluate relay performance under realistic conditions. This thesis describes a new methodology that attempts to improve the existing practices in testing relays by using advanced digital simulator hardware, different software packages for network modeling, and new software tools for generating and replaying test waveforms. Various types of microprocessor relays are tested and evaluated through the set of scenarios. New methodology that combines different software packages to facilitate particular testing objectives is applied.