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Now showing items 1-10 of 53

#### 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], ...

#### 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)

#### 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 ...

#### 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, ...

#### A New Model of the Molecular Bond

(University of Texas at Arlington, 1991)

It is assumed, on the basis of recent supercomputer calculations, that electrons attract, rather than repel. The consequences are explored by means of three
dimensional, molecular mechanics type simulations of ground state ...

#### Particle Simulation of Spiral Galaxy Evolution

(University of Texas at Arlington, 1985)

Spiral galaxies are modelled as n-body systems by means of long range and molecular-type short range forces. A relatively massive, elliptic, type core is sit into rotational motion in a less dense, tidal prone medium. ...

#### On the Error in Quasi-Quantum Mechanical Calculations

(University of Texas at Arlington, 1990-06)

A numerical simulation of the vibration of a ground state H2
molecule is made from a quasi-quantum mechanical point of view,
that is, energy has been determined by quantum mechanics and
trajectories determined by ...

#### Rapid Computation of the Energy States of Two-Electron Systems

(University of Texas at Arlington, 1985)

A new deterministic approach to modelling atoms and molecules is developed which uses static and dynamic numerical methods. The estimate for the ground state energy of [see pdf for notation] is closer to the experimental ...