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Surface Segregation in Multi-component Systems: Modeling Binary Ni-Al Alloys Using the BFS Method

Description: Although the study of surface segregation has a great technological importance, the work done in the field was for a long time largely restricted to experimental studies and the theoretical work was neglected. However, recent improvements in both first principles and semi-empirical methods are opening a new era for surface scientists. A method developed by Bozzolo, Ferrante, and Smith (BFS) is particularly suitable for complex systems and several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces and the formation of surface alloys. In the following work I introduce the BFS method and apply it to model the Ni-Al alloy through a Monte-Carlo simulation. A comparison between my results and those results published by the group mentioned above was my goal. This thesis also includes a detailed explanation of the application of the BFS method to surfaces of multi-component metallic systems, beyond binary alloys.
Date: August 2004
Creator: Kasmi, Azeddine
Partner: UNT Libraries

Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

Description: This article discusses the use of neutron diffraction and molecular simulations to investigate the framework expansion behaviour and the accessibility of the small pockets to N₂, O₂, and CO₂.
Date: March 9, 2017
Creator: Moghadam, Peyman Z.; Ivy, Joshua F.; Arvapally, Ravi K.; dos Santos, Antonio M.; Pearson, John C.; Zhang, Li et al.
Partner: UNT College of Arts and Sciences

Analysis Of Sequential Barycenter Random Probability Measures via Discrete Constructions

Description: Hill and Monticino (1998) introduced a constructive method for generating random probability measures with a prescribed mean or distribution on the mean. The method involves sequentially generating an array of barycenters that uniquely defines a probability measure. This work analyzes statistical properties of the measures generated by sequential barycenter array constructions. Specifically, this work addresses how changing the base measures of the construction affects the statististics of measures generated by the SBA construction. A relationship between statistics associated with a finite level version of the SBA construction and the full construction is developed. Monte Carlo statistical experiments are used to simulate the effect changing base measures has on the statistics associated with the finite level construction.
Date: December 2002
Creator: Valdes, LeRoy I.
Partner: UNT Libraries

Monte Carlo simulation and experimental studies of the production of neutron-rich medical isotopes using a particle accelerator.

Description: The developments of nuclear medicine lead to an increasing demand for the production of radioisotopes with suitable nuclear and chemical properties. Furthermore, from the literature it is evident that the production of radioisotopes using charged-particle accelerators instead of nuclear reactors is gaining increasing popularity. The main advantages of producing medical isotopes with accelerators are carrier free radionuclides of short lived isotopes, improved handling, reduction of the radioactive waste, and lower cost of isotope fabrication. Proton-rich isotopes are the result of nuclear interactions between enriched stable isotopes and energetic protons. An interesting observation is that during the production of proton-rich isotopes, fast and intermediately fast neutrons from nuclear reactions such as (p,xn) are also produced as a by-product in the nuclear reactions. This observation suggests that it is perhaps possible to use these neutrons to activate secondary targets for the production of neutron-rich isotopes. The study of secondary radioisotope production with fast neutrons from (p,xn) reactions using a particle accelerator is the main goal of the research in this thesis.
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Date: May 2002
Creator: Rosencranz, Daniela Necsoiu
Partner: UNT Libraries

The Analysis of the Accumulation of Type II Error in Multiple Comparisons for Specified Levels of Power to Violation of Normality with the Dunn-Bonferroni Procedure: a Monte Carlo Study

Description: The study seeks to determine the degree of accumulation of Type II error rates, while violating the assumptions of normality, for different specified levels of power among sample means. The study employs a Monte Carlo simulation procedure with three different specified levels of power, methodologies, and population distributions. On the basis of the comparisons of actual and observed error rates, the following conclusions appear to be appropriate. 1. Under the strict criteria for evaluation of the hypotheses, Type II experimentwise error does accumulate at a rate that the probability of accepting at least one null hypothesis in a family of tests, when in theory all of the alternate hypotheses are true, is high, precluding valid tests at the beginning of the study. 2. The Dunn-Bonferroni procedure of setting the critical value based on the beta value per contrast did not significantly reduce the probability of committing a Type II error in a family of tests. 3. The use of an adequate sample size and orthogonal contrasts, or limiting the number of pairwise comparisons to the number of means, is the best method to control for the accumulation of Type II errors. 4. The accumulation of Type II error is irrespective of distributions.
Date: August 1989
Creator: Powers-Prather, Bonnie Ann
Partner: UNT Libraries