In this work we address two problems in computational chemistry relevant to biomolecular modeling. In the first project, we consider the conformer space of melatonin as a a representative example of “real-life” flexible biomolecules. Geometries for all 52 unique conformers are optimized using spin-component scaled MP2, and then relative energies are obtained at the CCSD (T) level near the complete basis set limit. These are then used to validate a variety of DFT methods with and without empirical dispersion corrections, as well as some lower-level ab initio methods. Basis set convergence is found to be relatively slow due to internal C-H…O and C-H…N contacts. Absent dispersion corrections, many DFT functionals will transpose the two lowest conformers. Dispersion corrections resolve the problem for most functionals. Double hybrids yield particularly good performance, as does MP2.5. In the second project, we propose a simple DFT-based diagnostic for nondynamical correlation effects. Aλ= (1-TAE [ΧλC]/TAE[XC])/λ where TAE is the total atomization energy, XC the “pure” DFT exchange-correlation functional, and ΧλC the corresponding hybrid with 100λ% HF-type exchange. The diagnostic is a good predictor for sensitivity of energetics to the level of theory, unlike most of the wavefunction-based diagnostics. For GGA functionals, Aλ values approaching unity …

The accurate assessment of psychopathy constitutes a critical component of forensic assessments addressing offender populations. Among the core characteristics of psychopathy, the interpersonal component of deception and empathic deficits are prominently observed in offenders with psychopathic traits. Given the negative consequences of being classified as a psychopath, offenders may be likely to minimize their psychopathic traits. In particular, no research has investigated whether offenders with psychopathic traits are able to simulate empathy in an effort to mask their cognitive or affective empathy deficits (e.g., lack of remorse about offenses). The present study aims to contribute to the literature with regard to the simulation of empathy. Using a mixed between- and within-subjects design, 81 male detainees were placed into (a) a low psychopathy group, (b) a moderate psychopathy group, or (c) a high psychopathy group based on the Psychopathy Checklist – Revised. For the within-subjects component, all offenders answered empathy questionnaires under genuine and simulation conditions. Results indicate the sample possessed cognitive empathy, but did not display affective empathy under genuine instructions. Under simulation instructions, participants significantly increased their scores on several empathy measures. The implications of simulated empathy and comparisons between groups regarding simulation abilities are discussed.

Hispanic women are the fastest growing population in the United States. Thus, it is important to explore health disparities that affect this population and better understand potential causes. Several explanations have been proposed for disparities that exist including turning to cultural alternatives rather than conventional medicine, low numbers of health insurance enrollments among Hispanics, and acculturation. However, little attention has been given to explanations that take into account the unique experiences of Hispanic women. The present study explored these experiences through investigation of endorsement of feminist attitudes (e.g., gender role adherence and beliefs that men and women should be treated equally in society) and level of acculturation. Undergraduate Hispanic women (18-24 years of age, M = 20.25, SD = 1.51) at the University of North Texas completed measures including the Multidimensional Health Questionnaire, the Acculturation Rating Scale for Mexican Americans-II, and the Liberal Feminist Attitude and Ideology Scale. Although results indicate that acculturation was not significant in the sample, feminist endorsement was found to be positively correlated with health-esteem, health-efficacy, and internal-health locus of control. Limitations and recommended directions for future research are explored.

This thesis consists of a collection of poems and a critical preface. The preface is a discussion of Elizabeth Bishop's descriptive mode, as demonstrated by three of her poems: "Sandpiper," "The Monument," and "Santarém." I argue for Bishop's descriptions as creative acts, and examine the gestures that help her make the reader aware of the shaping power she exercises.

Motivating operations (MOs) may affect behavior in two ways; A) an MO momentarily alters the frequency of behavior for which a particular consequence has served as reinforcement (evocative-effect) and B) an MO momentarily alters the behavioral effects of the relevant consequence (value-altering effect). Many studies have empirically demonstrated the evocative function of MOs, however, few if any studies have attempted to systematically manipulate and measure the value-altering effect. The focus of this study was to investigate the value-altering effect by measuring choice and response allocation across two alternative tasks. Participants were two female girls diagnosed with autism. During conditioning sessions, experimenters created a history for the children in which clicking on a moving square on a computer monitor produced a small piece of edible. Prior to some conditions, the participants were allowed 5 min of free-access to the edibles, and in other sessions, access to edibles prior to session was restricted. During these sessions, the square was either red or blue depending on the condition type (pre-access or restricted-access). During probe sessions, both colored squares were concurrently available and participants were allowed to allocate their responding to whichever square they chose. One participant preferred the square associated with restricted-access, which …

The purpose of this critical essay is two-fold. First, the essay presents a detailed critical analysis of my original composition, Blueline Concerto for bass trombone and wind ensemble. Second, using Blueline Concerto, the essay presents preliminary findings of my study to develop an approach to composing that takes into account the musicians' health, specifically regarding noise induced hearing loss (NIHL). Through various hypothesized composition- and orchestral-based approaches, I test effectiveness on changes in NIHL risk while also noting that artistic merit and compositional integrity is preserved.

Few studies have been conducted on the effectiveness of phytoremediation of pharmaceutical compounds, although the persistent and non-acutely toxic nature of many of these compounds in today's water bodies may yield an ideal application for this practice. To quantify the potential effectiveness of plant uptake, kinetic and proportional bioconcentration factors (BCFk, and BCFp, respectively) in nanograms (ng) carbamazepine and amiodarone per gram (g) wet weight plant tissue for Lemna spp. were determined utilizing a 14-day continuous flow-through study. Samples were analyzed using isotope dilution liquid chromatography-tandem mass spectrometry (ID-LC-MS/MS) running in positive ion mode. Kinetic BCF was estimated at 0.538, while proportional BCF was estimated at 0.485. Kinetic BCF for the amiodarone study was estimated at 23.033, whereas proportional BCF was estimated at 41.340. Possible contamination of the C18 column and peristaltic pump failure may have impacted uptake results. In light of variability and current lack of research in the field, this work should be considered exploratory rather than conclusive.

We study the development of nonlinear conjugate gradient methods, Fletcher Reeves (FR) and Polak Ribiere (PR). FR extends the linear conjugate gradient method to nonlinear functions by incorporating two changes, for the step length αk a line search is performed and replacing the residual, rk (rk=b-Axk) by the gradient of the nonlinear objective function. The PR method is equivalent to FR method for exact line searches and when the underlying quadratic function is strongly convex. The PR method is basically a variant of FR and primarily differs from it in the choice of the parameter βk. On applying the nonlinear Rosenbrock function to the MATLAB code for the FR and the PR algorithms we observe that the performance of PR method (k=29) is far better than the FR method (k=42). But, we observe that when the MATLAB codes are applied to general nonlinear functions, specifically functions whose minimum is a large negative number not close to zero and the iterates too are large values far off from zero the PR algorithm does not perform well. This problem with the PR method persists even if we run the PR algorithm for more iterations or with an initial guess closer to the …

Coastal marshes and wetlands are vital natural resources that offer habitats for plants and animals, serve as ecological filtration for soil and water pollutants, and act as protection for coastlines. Fishing, both commercial and sport, has a large economic impact in the study area – the Gulf Coast between Galveston Bay, TX and Oak Grove, LA. The objective of this research was to determine the contribution of Hurricane Ike storm surge sedimentation to long-term marsh aggradation in Texas and Louisiana coastal marshes. The research hypothesized that Hurricane Ike’s storm surge deposit would be equal to decades and possibly even a century’s worth of the average annual non-storm sedimentation. A quantitative field study was performed. The storm surge deposit was examined in a series of 15 transects covering approximately 180 km east of Hurricane Ike’s landfall. Nine of the 15 transects were re-surveyed a year after the initial measurement to assess preservation of the deposit. The results demonstrate that Hurricane Ike contributed between 10 to 135 years’ worth of sediment to coastal marshes along the coasts of Texas and Louisiana, and the sediment deposits have been preserved for over two years.

Magnesium alloys exhibit desirable properties for use in transportation technology. In particular, the low density and high specific strength of these alloys is of interest to the aerospace community. However, the concerns of flammability and susceptibility to corrosion have limited the use of magnesium alloys within the aircraft cabin. This work studies a magnesium alloy containing rare earth elements designed to increase resistance to ignition while lowering rate of corrosion. The microstructure of the alloy was documented using scanning electron microscopy. Specimens underwent salt spray testing and the corrosion products were examined using energy dispersive spectroscopy.

Webern scholarship has not comprehensively examined op. 25, drei lieder. If the selection of text for op. 25 is viewed as one work in three movements they create a ternary form (A-B-A1). To show how this form is developed in the music the author creates a new analytical system based on Schoenberg's Grundgestalt which is defined by three basic ideas: symmetry, liquidation, and variation. The relationship between the voice and accompaniment and Webern's deliberate manipulation of the text is used to reveal the use of a program which is then tied to the numerical symbolism of 2 and 3.

Since its invention, phased array has been extensively applied in both military and civil areas. The applications include target detecting and tracking, space probe communication, broadcasting, human-machine interfaces, and remote sensing. Although the phased array applications show a broad range of potential market, there are some limitations of phased array's development: high cost, complex structure, narrow bandwidth, and high power consumption. Therefore, novel ideas are needed to reduce these constraints. In this thesis, several new approaches about the design and application of phased array are presents. First, the principle of phased array and fundamental design equations are introduced. Second, a new application of phased array antenna for radar respiration measurement is presented. By integrating a 4×4 Butler matrix with four-element antenna array, there will be four distinct main beams in radiation pattern. This new approach can improve the measurement accuracy and realize a high detecting rate. Third, a compact phased array antenna system based on dual-band operations is introduced. Dual-band function can make N-antenna system obtain 2N unique radiation beams (N is an integer) and achieve a significant size reduction compared to the conventional single-band system. To verify the design concept, a four-element phased array antenna working at 5GHz and …

Natural history collections house immense amounts of data, but the majority of data is only accessible by locating the collection label, which is usually attached to the physical specimen. This method of data retrieval is time consuming and can be very damaging to fragile specimens. Digitizing the collections is the one way to reduce the time and potential damage related to finding the collection objects. The Elm Fork Natural Heritage Museum is a natural history museum located at the University of North Texas and contains collections of both vertebrate and invertebrate taxa, as well as plants. This project designed a collection digitization workflow for Elm Fork by working through digitizing the Benjamin B. Harris Herbarium. The collection was cataloged in Specify 6, a database program designed for natural history collection management. By working through one of the museum’s collections, the project was able to identify and address challenges related to digitizing the museum’s holdings in order to create robust workflows. The project also produced a series of documents explaining common processes in Specify and a data management plan.

Strong size effects in plastic deformation of thin films have been experimentally observed, indicating non-traditional deformation mechanisms. These observations require improved understanding of the behavior of dislocation in small size materials, as they are the primary plastic deformation carrier. Dislocation dynamics (DD) is a computational method that is capable of directly simulating the motion and interaction of dislocations in crystalline materials. This provides a convenient approach to study micro plasticity in thin films. While two-dimensional dislocation dynamics simulation in thin film proved that the size effect fits Hall-Petch equation very well, there are issues related to three-dimensional size effects. In this work, three-dimensional dislocation dynamics simulations are used to study model cooper thin film deformation. Grain boundary is modeled as impenetrable obstacle to dislocation motion in this work. Both tension and cyclic loadings are applied and a wide range of size and geometry of thin films are studied. The results not only compare well with experimentally observed size effects on thin film strength, but also provide many details on dislocation processes in thin films, which could greatly help formulate new mechanisms of dislocation-based plasticity.

The creation of institutions devoted to promoting and supporting modern music in the United States during the 1920s made it possible for American composers to develop an identity distinct from that of European modernists. These institutions were thus a critical part of the process of modernization that began in the United States during the early decades of the twentieth century. There is substantial scholarship on these musical institutions of modern music, such as the International Composers’ Guild and the League of Composers; but little to no work has been done on the progressive musical institutions of the 1910s, such as the Music League of the People’s Music Institute of New York, which was founded by Claire Reis. This thesis addresses the questions of how and why American musical modernism came to be as it was in the 1920s through an examination of the various stages of Reis’s career. The first chapter is an extensive study of primary source material gathered from the League of Composers/ISCM Records collection at the New York Public Library, which relates to Reis’s work with the PML in the 1910s. The second chapter uses the conclusions of the first chapter to shine new light on an …

The main objective of my thesis is to develop a numerical model for small-scale thermal energy storage system and to see the effect of dispersing nano-particles and using fractal-like branching heat exchanger in phase change material for our proposed thermal energy storage system. The associated research problems investigated for phase change material (PCM) are the low thermal conductivity and low rate of heat transfer from heat transfer fluid to PCM in thermal energy storage system. In this study an intensive study is carried out to find the best material for thermal storage and later on as a high conductive nano-particle graphite is used to enhance the effective thermal conductivity of the mixed materials. As a thermal storage material molten solar Salt (60% NaNO3+40%KNO3) has been selected, after that detailed numerical modeling of the proposed design has been done using MATLAB algorithm and following the fixed grid enthalpy method. The model is based on the numerical computation of 1-D finite difference method using explicit scheme. The second part of the study is based on enhancing the heat transfer performance by introducing the concept of fractal network or branching heat exchanger. Results from the numerical computation have been utilized for the comparison …

Although the “self” has generally been conceptualized as relatively stable in sport-specific research, events such as deselection, injury, and career termination have been found to negatively affect athletes’ levels of identification with the athlete role. Additionally, there has been limited research regarding competitive failure and its ability to negatively affect athletes’ levels of identification with the athlete role. The purpose of the present investigation was to provide additional evidence regarding the influence poor competitive seasons have on the malleability of athletes’ self-identity. Athletes were followed throughout the course of their season to determine whether athletes who encountered a poor competitive season reported lowered levels of athletic identity. Specifically, male and female NCAA Division I track and field athletes completed pre-indoor, post-indoor, and post-outdoor assessments of athletic identity. Contrary to previous research, the current study’s results indicated no identifiable relationship between male and female athletes’ season performance satisfaction and their level of post-indoor and post-outdoor athletic identity. Thus, the greatest predictor of athletes’ post-season level of athletic identity was their pre-season level of athletic identity, regardless of season performance. Given these results, future research should assess self-esteem as well as other potential coping strategies athletes might use in order to gain …

Glyphosate based herbicides are among the most widely used herbicides in the world. The purpose of this study was to determine developmental toxicity of glyphosate, the active ingredient in the common herbicide Roundup, on developing chicken embryos. Few studies have examined toxic effects of glyphosate alone versus the full compound formulations of Roundup, which include adjuvants and surfactants. Adjutants and surfactants are added to aid in solubility and absorption of glyphosate. In this study chicken embryos were exposed at the air cell on embryonic day 6 to 19.8 or 9.9 mg / Kg egg mass of glyphosate in Roundup or glyphosate only. Chickens treated with 19.8 and 9.9 mg / Kg glyphosate in Roundup showed significant reduction in survivability compared to glyphosate alone treatments and controls. On embryonic day 18, embryos were sacrificed for evaluation of developmental toxicity using wet embryo mass, dry embryo mass, and yolk mass as indicators. Morphology measurements were taken on liver mass, heart mass, tibiotarsus length and beak length. Embryos treated with 19.8 mg / Kg glyphosate and 9.9 mg / Kg glyphosate in Roundup showed significant reductions in wet and dry embryo mass and yolk mass. Tibiotarsus length in 9.9 mg / Kg glyphosate …

The purpose of this experiment was to study the effects of training history on retention and re-acquisition of stimulus control of previously learned behaviors. In Phase I, two pairs of behaviors were alternately trained. Circle and touch behaviors were trained concurrently until two consecutive errorless sessions were run. Spin and down behaviors were trained together in the same manner. Probe sessions, in which all four cues were presented, were conducted each time a pair of behaviors reached this criterion. Training of one pair did not occur until the other pair had reached criterion and probe sessions were run. Despite achieving the designated criterion during training, stimulus control changed during probes. During probe sessions, errors increased under the cues that were not currently being trained. In most cases, the type of errors emitted for each cue was the same as the behavior that was trained concurrently. The number of training sessions required to reach criterion accuracy was high during the first set of sessions and decreased over the course of the experiment. In Phase II, spin and circle behaviors were trained concurrently. The number of sessions required to reach stimulus control criteria remained low, and the number of errors emitted under …

Questions concerning the ethics of terraforming Mars have received some attention from both philosophers and scientists during recent decades. A variety of theoretical approaches have been supplied by a number of authors, however research pursuant to this thesis has indicated at least two major blindspots in the published literature on the topic. First, a broad category of human considerations involving risks, dangers, and social, political, and economic inequalities that would likely be associated with efforts to terraform Mars have been woefully overlooked in the published literature to date. I attempt to rectify that oversight by employing the interpretive lens of environmental justice to address questions of environmental colonialism, equality in terms of political participation and inclusion in decision making structures, risks associated with technological progressivism, and responses to anthropogenic climate change. Only by including the historically marginalized and politically disenfranchised "voices," of both humans and nonhumans, can any future plan to terraform Mars be deemed ethical, moral or just according to the framework provided by environmental justice. Furthermore, broader political inclusion of this sort conforms to what ecofeminist author Val Plumwood calls the "intentional recognition stance" and provides an avenue through which globally societies can include nonanthropocentric considerations in decision …

This study seeks to understand the development of early American ideas of race, religion, and gender as reflected in Indian and Barbary captivity narratives (tales of individuals taken captive by privateers in North Africa) and in plays that take American captives as their subject. Writers of both Indian and Barbary captivity narratives used racial and religious language – references to Indians and North Africans as demonic, physically monstrous, and animal – simultaneously to delineate Native American and North African otherness. The narrative writers reserved particular scorn for the figure of the Renegade – the willful cultural convert who chose to live among the Native Americans or adopt Islam and live among his North African captors. The narratives, too, reflect Early American gendered norms by defining the role of men as heads of household and women’s protectors, and by defining women by their status as dutiful wives and mothers. Furthermore, the narratives carefully treat the figure of the female captive with particular care – resisting implications of captive rape, even while describing graphic scenes of physical torture, and denying the possibility of willful transcultural sexual relationships.

Valley development through erosional processes typically tends to create symmetrical valleys. Over time, water cuts through the substrate to create valleys, gorges, and canyons for which the sides are the valley are evenly sloped. However, there are anomalies to this process. Asymmetrical valleys have been well-documented even in areas of uniform substrate or little tectonic uplift. One proposed explanation for the asymmetry of these valleys is differential insolation. This may lead to different microclimates from one slope to another which alter the rate and extent of erosion. Since the differences in received insolation vary with latitude (especially in streams that flow along an east/west axis), it follows that the degree of asymmetry should also vary with latitude if differential insolation is a primary driving factor in the development of these valleys. To evaluate if insolation plays a role in the development of asymmetrical valleys, this study examines variability in asymmetry across 447 valleys in nine study areas located at different latitudes. The degree of asymmetry for each valley was measured by using 30 meter resolution digital elevation models (DEMs) to determine the slope angle of each side of the valley. Asymmetry was measured by computing a ratio of the average …

A persistent challenge for behaviorally-based accounts of learning has been providing an account of learning that occurs in the absence of systematically programmed contingencies of reinforcement. Symmetry, one type of emergent behavior, has been repeatedly demonstrated with humans, but has been considerably more difficult to demonstrate with non-humans. In this study, pigeons were exposed to a go/no-go procedure in which hue stimuli were presented full screen on a touchscreen monitor. Pigeons learned 12 baseline relations in less than 30 days. Traditional measures used to evaluate symmetry indicated that, during tests, three of the four birds responded more to the reverse of relations that were reinforced in training than to the reverse of relations that were not reinforced in training. However, additional analyses of these data suggests that these differences were driven by one of two trial types and that symmetry was only observed for one of the two predicted relations. These data systematically replicate and extend work by Urcuioli and colleagues and point to areas where further research is needed.

The purpose of this research design is to explore the meaning of death for the female adolescent. A qualitative design was used as the method of research. Twelve participants were selected from a snowball sample ten females and two males. Four participants reported witnessing the death of an individual, five reported a moderated death experience in which they were not present but were told after the fact and three reported no significant experience with death. The study indicated relationships and cause of death as among the pre-conditions towards meaning development for the adolescent female. The two main themes derived from the pre-conditions are an understanding of the inevitability of death for themselves and the experience of death as qualia. Consequences to the experience of death include increased emotional tolerance under stress and a perceived increased maturity suggesting resilience in the adolescent female following a loss. Future areas of research are also addressed.