While computational chemistry methods have a wide range of applications within the set of traditional physical sciences, very little is being done in terms of expanding their usage into other areas of science where these methods can help clarify research questions. One such promising field is Forensic Science, where detailed, rapidly acquired sets of chemical data can help in decision-making at a crime scene. As part of an effort to create a database that fits these characteristics, the present work makes use of computational chemistry methods to increase the information readily available for the rapid identification and scheduling of drugs to the forensic scientist. Ab initio geometry optimizations, vibrational spectra calculations and ESI-MS fragmentation prediction of a group of common psychedelics are here presented. In addition, we describe an under development graphical user interface to perform ab initio calculations using the GAMESS software package in a more accessible manner. Results show that the set of theoretical techniques here utilized, closely approximate experimental data. Another aspect covered in this work is the implementation of a boiling point estimation method based on group contributions to generate chemical dispersion areas with the ALOHA software package. Once again, theoretical results showed to be in agreement with experimental boiling point values. A computer program written to facilitate the execution of the boiling point estimation method is also shown.

The overall heat transfer coefficient of a building wall, the U value, is an interesting parameter to deduce the heat loss rate through the wall. The current method to determine this U value is well known, but is requires a lot of time to be performed. In this work a new idea of methodology is presented to get an accurate idea of the U value in a really smaller time, using an IR camera. IR thermography is a non destructive method that is mainly used today to carry out qualitative observations. In this work it is used as a quantitative tool to determine the conductivity of a wall knowing the external heat transfer coefficient. The error obtained on homogeneous and heterogeneous walls are smaller than 10 %, which is accurate enough for a fast measurement. The thermal mass of the wall can also be estimated with errors between 5 and 20 %, but only if the user has a good first guess of the real value. Finally some ideas are proposed when the heat transfer coefficient is not known, leading to less reliable results. More work is necessary to transform it as a usable method in everyday life. A part of the report concerns some attempts done with a simulation of the experiment, leading to no concrete results but it is still presented as it took some time to be studied.

Interest point detectors and descriptors are the basis of many applications within computer vision. In the selection of which methods to use in an application, it is of great interest to know their performance against possible changes to the appearance of the content in an image. Many studies have been completed in the field on visual images while the performance on infrared images is not as charted. This degree project, conducted at FLIR Systems, provides a performance evaluation of detectors and descriptors on infrared images. Three evaluations steps are performed. The first evaluates the performance of detectors; the second descriptors; and the third combinations of detectors and descriptors. We find that best performance is obtained by Hessian-Affine with LIOP and the binary combination of ORB detector and BRISK descriptor to be a good alternative with comparable results but with increased computational efficiency by two orders of magnitude. / Detektorer och deskriptorer är grundpelare till många applikationer inom datorseende. Vid valet av metod till en specifik tillämpning är det av stort intresse att veta hur de presterar mot möjliga förändringar i hur innehållet i en bild framträder. Grundlig forskning är utförd på visuella bilder medan det fortfarande saknas en lika grundläggande kartläggning av deras prestation på infraröda bilder. Det här examensarbetet utvärderar, på uppdrag av FLIR Systems, hur detektorer och deskriptorer presterar i infraröda bilder. Arbetet är uppdelat i tre utvärderingar varav den första utvärderar detektorer, den andra deskriptorer och den tredje kombinationen av detektor och deskriptor. Vi finner att bäst resultat uppnås av Hessian-Affine tillsammans med LIOP men att den binära kombinationen av ORB detektor och BRISK deskriptor är ett bra alternativ som har jämförbart resultat men en ökad effektivitet av två storlekordningar.

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The functional and pathogenic roles of biomolecules are often coupled to the self-association of their basic units into oligomers and aggregates whose structural details are difficult to distinguish because of their insoluble and heterogenous nature. This work focuses on DNA G-quadruplex motifs and amyloid peptides whose oligomers and aggregates are associated with numerous biological roles and human diseases. Infrared (IR) spectroscopy is a powerful tool which probes vibrational transitions whose signatures report on their arrangement within molecules. Advances in two-dimensional infrared (2D IR) spectroscopy have allowed structural characterization in increasingly complex biomolecules that are not amenable to traditional high-resolution techniques. However, careful consideration of the physical phenomena that lead to IR spectra are necessary to make accurate assignments. In the first portion of this work, using FTIR and 2D IR, we determine spectral markers that can differentiate size, metal ion coordination, and topology in DNA G-quadruplex motifs. IR studies aided by isotope labeling define the physical origin of these markers and allow for the construction of a structural landscape in parallel DNA G-quadruplex motifs. It is also shown that 2D IR and isotope editing probes site-specific structural changes in G-quadruplex motifs that can differentiate ion identity and location based on spectral shifts. In the latter portion of this work, we use a combination of spectroscopy and imaging techniques to show that a peptide derived from the human pro-apoptotic protein BAX forms amyloid aggregates whose structure is dependent on the presence of model membranes. Combined, the work in this thesis allows for the formulation of multiple hypotheses based on IR structural assignments regarding disease states and functional mechanisms of these systems.

This thesis focuses on analyzing the phenomenon of isolationism by testing the IR theories. The research examines the four historical cases of Ming and Qing Imperial China, Tokugawa's Japan, Great Britain under the Gladstone and Disraeli's stewardship, and finally, the U.S. behavior throughout the 1930s. The study distinguishes between the whole and limited isolationism, arguing that it is impossible to pursue complete isolationism due to globalization, interdependence, domestic constraints, and other factors. Furthermore, by explaining the phenomenon, neoclassical realism appears to best grasp the full image. Finally, by comparing the cases of American state behavior in the 1930s and under Donald Trump's presidency, the paper argues that the latter's policy should not be considered isolationist.

Indiana University-Purdue University Indianapolis (IUPUI) / Adaptive and innate immune responses play a critical role in the protection against extracellular or intracellular pathogens. The function of these two types of immune responses is coordinated by CD4+ T-helper (Th) cells. Depending on the cytokine environment, Th progenitor (Thp) cells differentiate into three functionally different effector subsets. T-helper-1 (Th1) cells which mediate cell-mediated immunity, T-helper-2 (Th2) which orchestrates humoral immunity and T-helper-17 (Th17) cells key players in autoimmunity response. Cytokine induced transcription factors that are differentially expressed in Th cells are required for the development and commitment to a specific Th lineage. The population of Th2 cells can be subdivided in subpopulations depending on the level of a cytokine and the subsets of cytokines they produce. Very limited information is available about the regulation of cytokine production in this array of Th2 cells. We have recently identified the ETS family transcription factor PU.1 as regulating heterogeneity in Th2 populations. To define additional factors that might contribute to Th2 heterogeneity, we examined the PU.1 interacting protein IFN-regulatory factor (IRF)-4, a transcription factor expressed in lymphocytes and macrophages. When Th2 cells are separated based on levels of IL-10 secretion, IRF4 expression segregates into the subset of Th2 cells expressing high levels of IL-10. To investigate the role of IRF4 in cytokine heterogeneity, Th2 cells were infected with retrovirus expressing IRF4. The cells overexpressing IRF4 secreted significantly higher levels of IL-10 and IL-4 compared to cells infected with a control vector at the same time the level of IL-9 decreases. To understand the mechanism by which IRF4 regulates IL-10 expression in various Th2 cell subpopulations we used co-immunoprecipitation assays to determine transcription factors that interact with IRF4. Our data shows that PU.1, IRF4 and NFATc2 form a complex in Th2 nuclear extract. We also demonstrated by ChIP assay that IRF4 directly binds the Il10 and Il4 loci in a time dependent manner. The role of these protein-protein and protein-DNA complexes and their contribution towards Th2 heterogeneity will be further defined. Understanding the regulation of the anti-inflammatory cytokine IL-10 in Th2 cells may give us a tool to control inflammation.

The amount of information available on both public and private networks continues to grow at a phenomenal rate. This information is contained within a wide variety of objects, including documents, e-mail archives, medical records, manuals, pictures and music. To be of any value, this data must be easily searchable and accessible. Information Retrieval (IR) is concerned with the ability to find and gain access to relevant information. As electronic data repositories continue to proliferate, so too, grows the variety of methods used to locate and access the information contained therein. Similarly, the introduction of innovative retrieval strategies—and the optimization of older strategies—emphasizes the need for an infrastructure capable of measuring and comparing the performance of competing Information Retrieval solutions, but such an environment does not yet exist. The purpose of this research is to develop an infrastructure wherein Information Retrieval solutions may be evaluated and compared. In 1979, an expert in the field believed the need for a system-independent benchmarking utility was long overdue—twenty-five years later, progress in this area has been minimal. Contrastingly, new theories have emerged; new techniques have been introduced; all with the goal of improving retrieval performance. The need for a system-independent analysis of retrieval performance is more critical now.

Efficient absorption of light is required for a large number of applications such as thermo-photovoltaics,thermal imaging, bio-sensing, thermal emitters, astronomy, and stealth technology. Strong light absorbers found in nature with high intrinsic losses such as carbon black, metal-black, and carbon nano-tubes etc. are bulky, not design-tunable and are hard to pattern for micro- and nano- devices. We developed thin-film, high performance absorbers in the visible, near-, mid-, long-wave - and far-IR region based on a 3 layer metal-dielectric-metal (MDM) structure. We fabricated a 3-layerMDMabsorber with large band-widths in the visible and near IR spectral range without any lithographic patterning. This was the first demonstration in the optical range of the Salisbury Screen, which was originally invented for radar absorption. A Fabry-Perot cavity model depending on the thickness of the dielectric, but also the effective permittivity of the semi-transparent top metal gives calculated spectra that agree well with experiment. Secondly, we fabricated long-wave IR and far-IR MDM absorbers comprising surface patterns of periodic metal squares on the dielectric layer. Strong absorption in multiple bands were obtained, and these depended weakly on polarization and angle of incidence. Though such absorbers had been extensively studied by electrodynamic simulations and experiment in the visible to far- R regions, there existed no analytic model that could accurately predict the wavelengths of the multiple resonances. We developed a theoretical model for these absorbers based on standingwave resonances, which accurately predicts resonance wavelengths for experiment and simulation for the first time. Unlike metamaterial theories our model does not depend on the periodicity of the squares but only on their lateral dimension and the thickness of the dielectric. This feature is confirmed by synchrotron-based IR spectral imaging microscopy of single isolated squares.

The combustion dynamics and stability are dependent on the quality of mixing and vaporization of the liquid fuel in the pre-mixer. The vaporization characteristics of different blends of biofuel droplets injected into the air stream in the pre-mixer are modeled in this current study. The focus of this work is on the blended alternate fuels which are lately being considered for commercial use. Two major alternate fuels analyzed are ethanol and Rapeseed Methyl Esters (RME). Ethanol is being used as a substitute for gasoline, while RME is an alternative for diesel. In the current work, the vaporization characteristics of a single droplet in a simple pre-mixer has been studied for pure ethanol and RME in a hot air jet at a temperature of 800 K. In addition, the behavior of the fuels when they are mixed with conventional fuels like gasoline and diesel is also studied. Temperature gradients and vaporization efficiency for different blends of bio-conventional fuel mixture are compared with one another. The model was validated using an experiment involving convection heating of acoustically levitated fuel droplets and IR-thermography to visualize and quantify the vaporization characteristics of different biofuel blends downstream of the pre-mixer. Results show that the 20 µm droplets of ethanol-gasoline 50-50 blend is completely evaporated in 1.1 msec, while 400 µm droplets vaporized only 65% in 80 msec. In gasoline-ethanol blends, pure gasoline is more volatile than pure ethanol. In spite of having higher vapor pressure, ethanol vaporizes slowly compared to gasoline, due to the fact that latent heat of vaporization is higher for ethanol. For gasoline-ethanol blended fuels, ethanol component vaporizes faster. This is because in blended fuels gasoline and ethanol attain the same temperature and ethanol vapor pressure is higher than that for gasoline. In the case of RME-diesel blends, initially diesel vaporizes faster up to 550K, and above this temperature, vapor pressure of RME becomes dominant resulting in faster vaporization of RME. Current work also looks into the effect of non-volatile impurities present in biofuels. Depending on source and extraction process, fuels carry impurities which impact vaporization process. In this work these effects on ethanol blended fuel have been studied for different concentration of impurities. The presence of non-volatile impurities reduces the vaporization rate by reducing the mass fraction of the volatile component at the surface. However, impurities also increase the surface temperature of the droplet. Finally, the effects of hot and cold spots in the prevaporizer have been investigated. Due to inefficient design, prevaporizer may have local zones where the temperature of air increases or decreases very sharply. Droplets going through these abnormal temperature zones would vaporize at a different rate than others. Current study looks into these droplets to understand the vaporization pattern.