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COMPUTATIONAL STUDY ON THE Cu-RICH SIDE OF ALUMINUM-COPPER PHASE DIAGRAM
(2018-08-21)
Cu-rich side of Al-Cu phase diagram has not been studied extensively as the Al-rich side. It is well established that a one-phase (α phase) exists at 300oC between the 82% Cu and pure Cu, and at the eutectic temperature ...
Molecular dynamics (MD) thermal simulations of molecular bridging across the cathode-separator interface in Li-ion cell
(2019-08-15)
While Li-ion cells show outstanding electrochemical performance, their poor thermal transport characteristics results in reduced performance as well as significant safety concerns. The heterogeneous interface between cathode ...
Investigation of Computational Determination of Elastic Properties for Silicon Nitride and Silicon Carbonitride Materials
(2020-08-10)
Silicon nitride and silicon carbonitride materials are versatile materials exhibiting useful properties at high temperatures and pressures. This study investigates the use of molecular dynamics simulations to determine ...
MOLECULAR LEVEL MECHANICAL PROPERTIES OF ULTRA HIGH TEMPERATURE CERAMICS AND THEIR NANOCOMPOSITES
(2020-08-19)
Ultra High-Temperature Ceramics (UHTC) have been of great interest in the spacecraft, aerospace, and aeronautic industry due to their high melting point and their potential application as a protective material for the ...
Computer Studies of a Semiclassical Model of the Water Molecule
(University of Texas at Arlington, 1993)
**Please note that the full text is embargoed** ABSTRACT: A semiclassical model of the water molecule is formulated in
ground state as an eleven-body problem. The stiff system of
dynamical, nonlinear, ordinary differential ...
Computer Study of a Semiclassical Model of the Dynamical Water Molecule
(University of Texas at Arlington, 1993-03)
**Please note that the full text is embargoed** ABSTRACT: A semiclassical model of the water molecule is formulated as an
eleven-body problem. The stiff system of differential equations
is run for two billion time steps ...
Electron Attraction as a Mechanism for the Chemical Bond of Ground State H2
(University of Texas at Arlington, 1993)
**Please note that the full text is embargoed** ABSTRACT: Previously, electron attraction, incorporated into classical models of the chemical bond, yielded correct bond lengths and vibrational frequencies for all the ...
Molecular Study of Turbulence in Three Dimensional Cavity Flow
(University of Texas at Arlington, 2000-04)
**Please note that the full text is embargoed** ABSTRACT: Three dimensional molecular cavity problems are formulated and solved numerically. The fluid considered is water at 15°C. The turbulent flows generated are characterized ...
Computer Simulation of a Dynamical Model of the Water Molecule
(University of Texas at Arlington, 1982-07)
**Please note that the full text is embargoed** ABSTRACT: A new computer-orlented theory for molecular dynamics is applied
to modeling the water molecule. The dynamical equations are
derived from molecular stability ...
A New Approach to Computer Oriented, Quasi-Quantum Mechanical Dynamics
(University of Texas at Arlington, 1979-06)
**Please note that the full text is embargoed** ABSTRACT: A new approach to atomic and molecular dynamics is developed which combines both quantum and classical concepts. Applications are made to the hydrogen
atom, the ...