Engineering Science and Materials Commons^™

Development Of Density-Functional Tight-Binding Methods For Chemical Energy Science, Quan Vuong

Doctoral Dissertations

Density-functional tight-binding (DFTB) method is an approximation to the popular first-principles density functional theory (DFT) method. Recently, DFTB has gained considerable visibility due to its inexpensive computational requirements that confer it the capability of sustaining long-timescale reactive molecular dynamics (MD) simulations while providing an explicit description of electronic structure at all time steps. This capability allows the description of bond formation and breaking processes, as well as charge polarization and charge transfer phenomena, with accuracy and transferability beyond comparable classical reactive force fields. It has thus been employed successfully in the simulation of many complex chemical processes. However, its applications …

Resource-Saving Technologies For The Production Of Elastic Leather Materials: Collective Monograph, Olena Korotych, Anatolii Danylkovych, Serhii Bilinskyi, Serhii Bondarenko, Slava Branovitska, Vasyl Chervinskyi, Nataliia Khliebnikova, Alona Kudzieva, Viktor Lishchuk, Nataliia Lysenko, Olena Mokrousova, Nataliia Omelchenko, Vera Palamar, Yuliia Potakh, Oksana Romanyuk, Olga Sanginova, Oleksandr Zhyhotsky

Chemistry Publications and Other Works

This monograph contains a collection of recent research papers focusing on advancing existing technologies and developing new technologies to improve the environmentally friendliness and save resources during the production of elastic leather materials. The papers are organized based on the type of technological process used to preserve raw hides. A lot of attention is devoted to mathematical planning, simulations, and multicriteria optimization of the technological processes using newly developed chemical reagents. The monograph contains a complex study of physicochemical properties and characteristics of the resulting leather materials. The developed technologies were tested by the private joint-stock company Chinbar (Kyiv, Ukraine) …

Energy Selective Neutron Imaging For The Characterization Of Polycrystalline Materials, Robin Woracek

Doctoral Dissertations

This multipart dissertation focuses on the development and evaluation of advanced methods for material testing and characterization using neutron diffraction and imaging techniques. A major focus is on exploiting diffraction contrast in energy selective neutron imaging (often referred to as Bragg edge imaging) for strain and phase mapping of crystalline materials. The dissertation also evaluates the use of neutron diffraction to study the effect of multi-axial loading, in particular the role of applying directly shear strains from the application of torsion. A portable tension-torsion-tomography loading system has been developed for in-situ measurements and integrated at major user facilities around the …

Phase Dynamics Of Locset Control Methodology, Brendan Neschke

Masters Theses

Single-mode fiber amplifiers produce diffraction-limited beams very efficiently. Maximum beam intensity requires that an array of these amplifiers have their beams coherently combined at the target. Optical path differences and noise adversely affect beam quality. An existing closed loop phase control methodology, called the locking of optical coherence by single-detector electronic-frequency tagging (LOCSET), corrects phase errors in real time by electronically detecting path length differences and sending signals to lithium niobate phase adjusters. Broadening the line-width using “jitter” of the input signal can increase the output power of an individual amplifier by suppressing nonlinearity. The system dynamics of LOCSET are …

Discontinuous Element Insertion Algorithm, Timothy James Truster

Faculty Publications and Other Works -- Civil & Environmental Engineering

An algorithm is presented for inserting zero-thickness interface elements, termed herein as “couplers”, into continuous finite element meshes in two and three dimensions. Insertion is governed solely by the mesh topology and is specified according to regions or subdomains within the overall analysis domain, a geometrically intuitive means to designate the coupler locations. The algorithm is self-contained and requires only nodal coordinates and element connectivity as input. A wide class of volume elements and interface couplers are treated within the framework. Since the algorithm is topologically-based, interfaces of arbitrary complexity are naturally accommodated. Separate treatment is given to inserting couplers …

Radiation-Induced Radicals In Polyurea-Crosslinked Silica Aerogel, Benjamin Michael Walters

Masters Theses

Free radicals are atoms or molecules with an odd number of electrons in an outer shell. Since electrons typically occur in pairs, this leaves one electron that is unpaired. In seek of another electron to pair with, free radicals react with and steal electrons from neighboring molecules, which then become free radicals themselves. This can start a chain reaction, cascading into large scale damage.

Ionizing radiation can tear through molecules, just as bullets can tear through things that we see. If free radicals can be detected, and seen to increase in a material upon radiation exposure, this can indicate molecular …

Structural Analysis Of The Tablerock Thrust Sheet, Grandfather Mountain Window, Northwestern North Carolina: Emplacement Kinematics Of A Large Horse In A Major Thrust System, Ann Elizabeth Walker

Masters Theses

The Tablerock thrust sheet is exposed along the southwestern margin of Grandfather Mountain window in northwestern North Carolina, where it separates basement and cover rocks inside the window from basement thrust sheets of the overriding Blue Ridge-Piedmont megathrust sheet. It is a complex of footwall-derived horses of rifted-margin metasedimentary rocks, including Neoproterozoic to Early Cambrian Chilhowee Group quartzite and phyllite, and Shady Dolomite. Penetrative deformation throughout the Tablerock thrust sheet is defined by an extensively transposed foliation, and strong colinearity between well developed transport lineations and SE/NW-trending tight, isoclinal, and sheath folds. Centimeter- to meter-scale sheath folds are common throughout …

Validation Of Weak Form Thermal Analysis Algorithms Supporting Thermal Signature Generation, Elton Lewis Freeman

Masters Theses

Extremization of a weak form for the continuum energy conservation principle differential equation naturally implements fluid convection and radiation as flux Robin boundary conditions associated with unsteady heat transfer. Combining a spatial semi-discretization via finite element trial space basis functions with time-accurate integration generates a totally node-based algebraic statement for computing. Closure for gray body radiation is a newly derived node-based radiosity formulation generating piecewise discontinuous solutions, while that for natural-forced-mixed convection heat transfer is extracted from the literature. Algorithm performance, mathematically predicted by asymptotic convergence theory, is subsequently validated with data obtained in 24 hour diurnal field experiments for …

Development And Analysis Of Onboard Translunar Injection Targeting Algorithms, Phillippe Lyles Winters Reed

Masters Theses

Several targeting algorithms are developed and analyzed for possible future use onboard a spacecraft. Each targeter is designed to determine the appropriate propulsive burn for translunar injection to obtain desired orbital parameters upon arrival at the moon. Primary design objectives are to minimize the computational requirements for each algorithm but also to ensure reasonable accuracy, so that the algorithm’s errors do not force the craft to conduct large mid-course corrections. Several levels of accuracy for dynamical models are explored, the convergence range and speed of each algorithm are compared, and the possible benefits of the Broyden and trust-region targeters are …

Nonlinear Acoustics Of Piston-Driven Gas-Column Oscillations, Andrew William Wilson

Masters Theses

The piston-driven oscillator is traditionally modeled by directly applying boundary conditions to the acoustic wave equations; with better models re-deriving the wave equations but retaining nonlinear and viscous effects. These better models are required as the acoustic solution exhibits singularity near the natural frequencies of the cavity, with an unbounded (and therefore unphysical) solution. Recently, a technique has been developed to model general pressure oscillations in propulsion systems and combustion devices. Here, it is shown that this technique applies equally well to the piston-driven gas-column oscillator; and that the piston experiment provides strong evidence for the validity of the general …