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Now showing items 1-10 of 96

#### Local Atomic Temperature

(University of Texas at Arlington, 1989-10)

For the study of phase-transition by molecular dynamics, the concept of local temperature is desirable. Such a concept is defined and studied in this paper. From computer studies of tetrahedral arrangements of four atoms, ...

#### Molecular Mechanics Simulations of the Three Dimensional Cavity Problem

(University of Texas at Arlington, 1999-03)

The rapid development of computer technology has resulted in broad interest in three dimensional fluid simulation, which is known to have more complex force interactions than occur in two dimensions (see, e.g., refs. [1-6], ...

#### A Mathematical Curiosity in Estimating the Radius of the First Ring Electrons of an Arbitary Atom

(University of Texas at Arlington, 1984)

In this note, we explore an elementary method for approximating the radii and speeds of first ring electrons in atoms. The approach uses only a single
algebraic equation with parameters. Any particular atom under study ...

#### Supercomputer Simulation of Cracks and Fractures by Quasimolecular Dynamics

(University of Texas at Arlington, 1989)

The gross physical behavior of solids and liquids is the result of atomic or molecular reactions to external forces. Using molecular dynamics, we can study such reactions in the small, on the molecular level. In quasimolecular ...

#### Programs and Data Sets for Quasimolecular Modeling of Cavity Flow

(University of Texas at Arlington, 1987-01)

#### A New Computer-Oriented Approach to Molecular Mechanics

(University of Texas at Arlington, 1982-02)

A new dynamical theory for atomic and molecular dynamics is formulated and discussed. The associated nonlinear differential system is derived from general atomic and molecular stability properties and from aspects of modern ...

#### Rapid Computation of the Energy States of Two-Electron Atoms and Ions with an Explicit Formula for the Excited States of Helium

(University of Texas at Arlington, 1985-05)

A new computational approach is
developed for the energy states of
two electron atoms and ions. The
theory incorporates a classical
interpretation of electron pairing and requires Only simple numerical
methodology ...

#### Hydrogenic Formulas for Excited States of the Atoms Through Carbon

(University of Texas at Arlington, 1985)

One of the beautiful consequences of Bohr's simplistic theory for hydrogen was a single formula for the excited states of the atom. Since this formula can be stated in terms of the constants of the hydrogen atom, it is ...

#### On Attractive Force Between Electrons in the Same Molecular Orbital

(University of Texas at Arlington, 1991)

Is is assumed, on the basis of recent studies in particle theory, that two electrons in the same molecular orbital attract, rather than repel, and the consequences are explored by means of three dimensional, supercomputer, ...

#### On Electron Attraction in the Diatomic Bond

(University of Texas at Arlington, 1991)

Previously, it was shown that classical simulation of the ground state diatomic hydrogen, deuterium and tritium molecules yielded the correct vibrational frequencies and average molecular diameters under the assumption ...