Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 3 of 3
Full-Text Articles in Physical Sciences and Mathematics
Non-Adiabatic Energy Surfaces Of The B+H2 Systems, Lachlan T. Belcher
Non-Adiabatic Energy Surfaces Of The B+H2 Systems, Lachlan T. Belcher
Theses and Dissertations
In order to solve the dynamics of a system, the kinetic energy operator of the Hamiltonian must be diagonalized. Diagonalization requires rotation of the system into a non-adiabatic representation. This rotation is a coupling angle determined by the derivative coupling terms. Derivative coupling terms are calculated using Columbus and Brooklyn, software packages. Separation of internal dynamics characterized by Jacobi coordinates, and external dynamics characterized by a set of Euler angles and the center of mass position, requires a transformation from Cartesian coordinates to Jacobi coordinates required for subsequent dynamical calculations. Previous attempts to solve for non-adiabatic energy surfaces in this …
Optimal Sampling Of A Chemical Hazard Area, Jennifer R. Plourde
Optimal Sampling Of A Chemical Hazard Area, Jennifer R. Plourde
Theses and Dissertations
This thesis proposes a methodology for optimally sampling a chemical hazard area subsequent to a chemical weapons attack. The objective is to identify the maximum number of areas that no longer require protective gear for safe operations. We model the area as an undirected graph and employ network analysis techniques to provide a methodological framework for identifying an optimal sampling sequence within a fixed time limit. We propose four models that characterize the secondary vapor concentrations: i) static and deterministic, ii) static and stochastic, iii) dynamic and deterministic, and iv) dynamic and stochastic. Comparisons of the static cases and their …
An Investigation Into Palladium-Catalyzed Reduction Of Perchlorate In Water, Eric G. Barney
An Investigation Into Palladium-Catalyzed Reduction Of Perchlorate In Water, Eric G. Barney
Theses and Dissertations
In this study, application of a catalytic reactor to facilitate chemical reduction of perchlorate was investigated. Palladium-coated pellets were used as the catalyst, and formic acid was used as the reductant. Reactor performance was evaluated under a variety of operating conditions (influent pH, reductant concentration, residence time). Very little perchlorate reduction was observed under any operating condition. At best, approximately 8% perchlorate reduction was observed. This small reduction efficiency is clearly not sufficient for environmental treatment applications. Perchlorate strongly adsorbed to the catalyst at low pH (3 - 3.3). At higher pH (4 - 10), little adsorption was observed. This …