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Now showing items 1-10 of 23

#### 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], ...

#### 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 ...

#### 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 ...

#### Heating Water Vapor in a Square Cavity Using Molecular and Particle Mechanics

(University of Texas at Arlington, 1999-02)

This paper explores the computer simulation of heating water vapor in a square cavity. Both molecular and particle mechanics are applied. A particular parameter called vel, found on the micro level, is shown to be applicable ...

#### Particle Simulation of Large Carbon Dioxide Bubbles in Water

(University of Texas at Arlington, 1993)

A method which can be applied to simulate the motion of fluid drops within fluids is described through a detailed study of a prototype problem, that is, the motion of carbon dioxide bubbles in water. The mathematical ...

#### A Semiclassical, Dynamical Model of the Water Molecule

(University of Texas at Arlington, 1995)

A model of the ground state water molecule is formulated dynamically and studied by computer simulations. Excellent approximations of NMR determined bond angles and bond lengths are achieved through electron pairing and ...

#### Dynamical Simulation of the Simplest Hydrides

(University of Texas at Arlington, 1996)

In agreement with recent results of Gell-Mann and Hartle, we approximate electron motions in ground state Li7H1 and Li7H2 using an energy conserving numerical method for the solution of Newton's equations and a novel ...

#### Supercomputer Simulation of the Modes of Colliding Microdrops of Water

(University of Texas at Arlington, 1990-09)

#### Conservative Motion of Discrete, Tetrahedral Tops and Gyroscopes

(University of Texas at Arlington, 1996)

Tetrahedral tops and gyroscopes are simulated as discrete, rigid bodies in rotation by introducing a molecular mechanics formulation. The conservative, dynamical differential equations are solved numerically in such a ...