Quantum transition state theory and solving a first order master equation for complex reactions numerically

The field of chemical kinetics is an exciting and active field. The prevailing theories make a number of simplifying assumptions that do not always hold in actual cases. Another current problem concerns a development of efficient numerical algorithms for solving the master equations that arise in the description of complex reactions. The objective of the present work is to furnish a completely general and exact theory of reaction rates, in a form reminiscent of transition state theory, valid for all fluid phases and also to develop a computer program that can solve complex reactions by finding the concentrations of all participating substances as a function of time. To do so, the full quantum scattering theory is used for deriving the exact rate law, and then the resulting cumulative reaction probability is put into several equivalent forms that take into account all relativistic effects if applicable, including one that is strongly reminiscent of transition state theory, but includes corrections from scattering theory. Then two programs, one for solving complex reactions, the other for solving first order linear kinetic master equations to solve them, have been developed and tested for simple applications.

Hydrological drivers of wetland vegetation community distribution within Everglades National Park, Florida

The influence of hydrological dynamics on vegetation distribution and the structuring of wetland environments is of growing interest as wetlands are modified by human action and the increasing threat from climate change. Hydrological properties have long been considered a driving force in structuring wetland communities. We link hydrological dynamics with vegetation distribution across Everglades National Park (ENP) using two publicly available datasets to study the probability structure of the frequency, duration, and depth of inundation events along with their relationship to vegetation distribution. This study is among the first to show hydrologic structuring of vegetation communities at wide spatial and temporal scales, as results indicate that the percentage of time a location is inundated and its mean depth are the principal structuring variables to which individual communities respond. For example, sawgrass, the most abundant vegetation type within the ENP, is found across a wide range of time inundated percentages and mean depths. Meanwhile, other communities like pine savanna or red mangrove scrub are more restricted in their distribution and found disproportionately at particular depths and inundations. These results, along with the probabilistic structure of hydropatterns, potentially allow for the evaluation of climate change impacts on wetland vegetation community structure and distribution.

Electronic Channels of Distribution: Challenges and Solutions for Hotel Operators

This paper addresses the issues of hotel operators identifying effective means of allocating rooms through various electronic channels of distribution. Relying upon the theory of coercive isomorphism, a think tank was constructed to identify and define electronic channels of distribution currently being utilized in the hotel industry. Through two full-day focus groups consisting of key hotel executives and industry practitioners, distribution channels were identified as were challenges and solutions associated with each.

Education policy and national income distribution: New evidence from recent cross -country data

In the mid 19th century, Horace Mann insisted that a broad provision of public schooling should take precedence over the liberal education of an elite group. In that regard, his generation constructed a state sponsored common schooling enterprise to educate the masses. More than 100 years later, the institution of public schooling fails to maintain an image fully representative of the ideals of equity and inclusion. Critical theory in educational thought associates the dominant practice of functional schooling with maintenance of the status quo, an unequal distribution of financial, political, and social resources. This study examined the empirical basis for the association of public schooling with the status quo using the most recent and comparable cross-country income inequality data. Multiple regression analysis evaluated the possible relationship between national income inequality change over the period 1985-2005 and variables representative of national measures of education supply in the prior decade. The estimated model of income inequality development attempted to quantify the relationship between education supply factors and subsequent income inequality developments by controlling for economic, demographic, and exogenous factors. The sample included all nations with comparable income inequality data over the measurement period, N = 56. Does public school supply affect national income distribution? The estimated model suggested that an increase in the average years of schooling among the population age 15 years or older, measured over the period 1975-1985, provided a mechanism that resulted in a more equal distribution of income over the period 1985-2005 among low and lower-middle income nations. The model also suggested that income inequality increased less or decreased more in smaller economies and when the percentage of the population age < 15 years grew more slowly over the period 1985-2000. In contrast, this study identified no significant relationship between school supply changes measured over prior periods and income inequality development over the period 1985-2005 among upper-middle and high income nations.

Interval and Point Estimators for the Location Parameter of the Three-Parameter Lognormal Distribution

The three-parameter lognormal distribution is the extension of the two-parameter lognormal distribution to meet the need of the biological, sociological, and other fields. Numerous research papers have been published for the parameter estimation problems for the lognormal distributions. The inclusion of the location parameter brings in some technical difficulties for the parameter estimation problems, especially for the interval estimation. This paper proposes a method for constructing exact confidence intervals and exact upper confidence limits for the location parameter of the three-parameter lognormal distribution. The point estimation problem is discussed as well. The performance of the point estimator is compared with the maximum likelihood estimator, which is widely used in practice. Simulation result shows that the proposed method is less biased in estimating the location parameter. The large sample size case is discussed in the paper.

Foundations of quantitative information flow: Channels, cascades, and the information order

Secrecy is fundamental to computer security, but real systems often cannot avoid leaking some secret information. For this reason, the past decade has seen growing interest in quantitative theories of information flow that allow us to quantify the information being leaked. Within these theories, the system is modeled as an information-theoretic channel that specifies the probability of each output, given each input. Given a prior distribution on those inputs, entropy-like measures quantify the amount of information leakage caused by the channel. ^ This thesis presents new results in the theory of min-entropy leakage. First, we study the perspective of secrecy as a resource that is gradually consumed by a system. We explore this intuition through various models of min-entropy consumption. Next, we consider several composition operators that allow smaller systems to be combined into larger systems, and explore the extent to which the leakage of a combined system is constrained by the leakage of its constituents. Most significantly, we prove upper bounds on the leakage of a cascade of two channels, where the output of the first channel is used as input to the second. In addition, we show how to decompose a channel into a cascade of channels. ^ We also establish fundamental new results about the recently-proposed g-leakage family of measures. These results further highlight the significance of channel cascading. We prove that whenever channel A is composition refined by channel B, that is, whenever A is the cascade of B and R for some channel R, the leakage of A never exceeds that of B, regardless of the prior distribution or leakage measure (Shannon leakage, guessing entropy leakage, min-entropy leakage, or g-leakage). Moreover, we show that composition refinement is a partial order if we quotient away channel structure that is redundant with respect to leakage alone. These results are strengthened by the proof that composition refinement is the only way for one channel to never leak more than another with respect to g-leakage. Therefore, composition refinement robustly answers the question of when a channel is always at least as secure as another from a leakage point of view.^

Experimental and Analytical Methodologies for Predicting Peak Loads on Building Envelopes and Roofing Systems

The performance of building envelopes and roofing systems significantly depends on accurate knowledge of wind loads and the response of envelope components under realistic wind conditions. Wind tunnel testing is a well-established practice to determine wind loads on structures. For small structures much larger model scales are needed than for large structures, to maintain modeling accuracy and minimize Reynolds number effects. In these circumstances the ability to obtain a large enough turbulence integral scale is usually compromised by the limited dimensions of the wind tunnel meaning that it is not possible to simulate the low frequency end of the turbulence spectrum. Such flows are called flows with Partial Turbulence Simulation. In this dissertation, the test procedure and scaling requirements for tests in partial turbulence simulation are discussed. A theoretical method is proposed for including the effects of low-frequency turbulences in the post-test analysis. In this theory the turbulence spectrum is divided into two distinct statistical processes, one at high frequencies which can be simulated in the wind tunnel, and one at low frequencies which can be treated in a quasi-steady manner. The joint probability of load resulting from the two processes is derived from which full-scale equivalent peak pressure coefficients can be obtained. The efficacy of the method is proved by comparing predicted data derived from tests on large-scale models of the Silsoe Cube and Texas-Tech University buildings in Wall of Wind facility at Florida International University with the available full-scale data. For multi-layer building envelopes such as rain-screen walls, roof pavers, and vented energy efficient walls not only peak wind loads but also their spatial gradients are important. Wind permeable roof claddings like roof pavers are not well dealt with in many existing building codes and standards. Large-scale experiments were carried out to investigate the wind loading on concrete pavers including wind blow-off tests and pressure measurements. Simplified guidelines were developed for design of loose-laid roof pavers against wind uplift. The guidelines are formatted so that use can be made of the existing information in codes and standards such as ASCE 7-10 on pressure coefficients on components and cladding.

Small sample confidence intervals for the mean of a positively skewed distribution

This thesis proposes some confidence intervals for the mean of a positively skewed distribution. The following confidence intervals are considered: Student-t, Johnson-t, median-t, mad-t, bootstrap-t, BCA, T1 , T3 and six new confidence intervals, the median bootstrap-t, mad bootstrap-t, median T1, mad T1 , median T3 and the mad T3. A simulation study has been conducted and average widths, coefficient of variation of widths, and coverage probabilities were recorded and compared across confidence intervals. To compare confidence intervals, the width and coverage probabilities were compared so that smaller widths indicated a better confidence interval when coverage probabilities were the same. Results showed that the median T1 and median T3 outperformed other confidence intervals in terms of coverage probability and the mad bootstrap-t, mad-t, and mad T3 outperformed others in terms of width. Some real life data are considered to illustrate the findings of the thesis.

Modelling the size distribution of cosmic voids

The Standard Cosmological Model is generally accepted by the scientific community, there are still an amount of unresolved issues. From the observable characteristics of the structures in the Universe,it should be possible to impose constraints on the cosmological parameters. Cosmic Voids (CV) are a major component of the LSS and have been shown to possess great potential for constraining DE and testing theories of gravity. But a gap between CV observations and theory still persists. A theoretical model for void statistical distribution as a function of size exists (SvdW) However, the SvdW model has been unsuccesful in reproducing the results obtained from cosmological simulations. This undermines the possibility of using voids as cosmological probes. The goal of our thesis work is to cover the gap between theoretical predictions and measured distributions of cosmic voids. We develop an algorithm to identify voids in simulations,consistently with theory. We inspecting the possibilities offered by a recently proposed refinement of the SvdW (the Vdn model, Jennings et al., 2013). Comparing void catalogues to theory, we validate the Vdn model, finding that it is reliable over a large range of radii, at all the redshifts considered and for all the cosmological models inspected. We have then searched for a size function model for voids identified in a distribution of biased tracers. We find that, naively applying the same procedure used for the unbiased tracers to a halo mock distribution does not provide success- full results, suggesting that the Vdn model requires to be reconsidered when dealing with biased samples. Thus, we test two alternative exten- sions of the model and find that two scaling relations exist: both the Dark Matter void radii and the underlying Dark Matter density contrast scale with the halo-defined void radii. We use these findings to develop a semi-analytical model which gives promising results.

From theory-inspired to theory-based interventions : A protocol for developing and testing a methodology for linking behaviour change techniques to theoretical mechanisms of action

This research is funded by UK Medical Research Council grant number MR/L011115/1

From Theory-Inspired to Theory-Based Interventions : A Protocol for Developing and Testing a Methodology for Linking Behaviour Change Techniques to Theoretical Mechanisms of Action

This research is funded by UK Medical Research Council grant number MR/L011115/1. We would like to thank the 105 experts in behaviour change who have committed their time and offered their expertise for study 2 of this research. We are also very grateful to all those who sent us peer-reviewed behaviour change intervention descriptions for study 1. Finally, we would like thank Dr. Emma Beard and Dr. Dan Dediu for their statistical input and to all the researchers, particularly Holly Walton, who have assisted in the coding of papers for study 1.

Estimation of Inequality Indices of the Cumulative Distribution Function

Date of Acceptance: 02/03/2015

Estimation of Inequality Indices of the Cumulative Distribution Function

Date of Acceptance: 02/03/2015

A theory-informed approach to developing visually mediated interventions to change behaviour using an asthma and physical activity intervention exemplar

Funding for this study was received from the Chief Scientist Office for Scotland. We would like to thank Asthma UK and Asthma UK Scotland for facilitating the advertisement of the study pilot and consultative user group. Thanks to Dr Mark Grindle for his helpful discussions concerning narrative. Thanks also to Mr Mark Haldane who designed the characters, backgrounds, and user interface used within the 3D computer animation. Particular thanks to the participants of the consultative user group for their enthusiasm, comments, and suggestions at all stages of the intervention design.

The reliability mathematical model of load-sharing parallel systems based on fatigue cumulative damage

Conventional reliability models for parallel systems are not applicable for the analysis of parallel systems with load transfer and sharing. In this short communication, firstly, the dependent failures of parallel systems are analyzed, and the reliability model of load-sharing parallel system is presented based on Miner cumulative damage theory and the full probability formula. Secondly, the parallel system reliability is calculated by Monte Carlo simulation when the component life follows the Weibull distribution. The research result shows that the proposed reliability mathematical model could analyze and evaluate the reliability of parallel systems in the presence of load transfer.