Welcome to Dr. Jim McNeill's Home Page at Middle Georgia State University

James H. McNeill, Ph.D., Assistant Professor of Chemistry, Department of Natural Sciences, Middle Georgia State University, 100 University Parkway, Macon, Georgia 31206-5145, U.S.A.

Telephone: (478) 757-2651 Fax: (478) 471-2753 E-Mail: james.mcneill@mga.edu

Research Work in Molecular Dynamics Simulations and More

1. Modifications of the Redlich-Kwong-Soave Gas Equation to Match Experimental Data of Liquids

Recently, the following
modification was made to the *b*-parameter of the Redlich-Kwong-Soave
Equation of real gases and liquids to improve the match with measured liquid
molar volumes:

*
P* = *R T* / ( *v* − *b* ) −
*a */ [*v *(*v +* *b*_{0})]
Equation 1

*
b* = * b*_{0 }+* b*_{1}(*T*
) *exp*[ −*k*(*T* ) /* v*] *
*Equation 2

*b*_{0} = 0.2632 *v*_{c}
Equation 3

The only parameters that
depend upon the absolute temperature value is *b*_{1}* *and*
k*. The* b*_{0}*- *and *a*-parameters are constant.
The only four measured data required to use this modified version of the
Redlich-Kwong-Soave equation state for real gases and liquids are the measured
critical pressure *P*_{c}, measured critical temperature* T*_{c},
measured critical molar volume* v*_{c}* *from the critical
point and the measured acentric factor w. To learn more about this
research work, click on the title below to obtain a recent copy of this work
which has been typed out using Microsoft Word.

Modifying the Redlich-Kwong-Soave Equation of State

Hopefully in the near future, a paper for publication on this work will be submitted as well as the writing of a monograph.

2. Numerical Solution to the Radial Function of the Relativistic Schrödinger Wave Equation

When including Albert Einstein's Special Theory of Relativity, it is not possible to obtain a analytical mathematical solution for the radial part of the Schrödinger wave equation for hydrogen-like atoms. Thus, it is necessary to obtain a numerical solution instead which has been accomplished using Microsoft Excel. The quantized energy values of the relativistic Bohr model of hydrogen-like atoms are used for the numerical evaluation using the finite-difference technique, and the normalization condition was used to obtain the correct numerical solution. To learn more, click on the title below to obtain two recent copies of this work accessible using Microsoft Word. The most recent is the second title "Relativistic Hydrogen Like Atoms."

Numerical Solution to the Relativistic Schrödinger Wave Equation

Relativistic Hydrogen Like Atoms

3. Gaseous Diffusion in Microscopically Sized Zeolite Crystals using the Hard-Sphere Potential

In the near future, additional information will be added concerning this research endeavor. A large FORTRAN algorithm, PROGRAM MONSTER, has been developed to simulate the diffusion of a large number of gaseous atoms or molecules into a microscopically sized crystal of zeolite A or Y. Currently the algorithm is being modified in order that it can be successfully ran on a personal computer using Windows Office XP.

Recently, some results for the hypothetical diffusion of monatomic hydrogen in zeolites A have been obtained. To see these results, click on the title below to obtain a recent copy of this work typed out in Microsoft Word.

Computer Simulation of Gas Diffusion within Zeolite Crystal

4. Classical Dynamic Simulations of Rigid Rotating Diatomic and Polyatomic Molecules

Also, recent results from computer simulations of a large number of rigid-rotating diatomic and polyatomic molecular gases are discussed at this web site. The hard-sphere potential is again employed along with classical physics. Modifications of presently developed software was necessary in order that these simulations can be performed using a personal computer. One of the first most important observed results from these simulations is that regarding diatomic gases. The rotational frequency distributions of simulated diatomic molecular gases deviate consistently from the Maxwellian distribution. This is due to asymmetry of a diatomic molecule. Yet, the velocity distributions continuously displayed the Maxwellian distribution in correlation with the classical kinetic theory of gases. To see these results, click on the title below

Molecular Dynamics Simulations of Molecules as Classical Rigid Rotors

5. Recent Work in Understanding the Mathematics of Einstein's General Theory of Relavitity for Gravity

In addition, the following is a text in progress of being typed out and edited. It is with regards to Albert Einstein's General Theory of Relativity with regards to gravity. Editing and finishing the text is still in progress, but feel free to click on the following title to access it.

General Theory of Relativity for Gravity

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**Mr. Peabody's Improbable History of Science**

**Mr. Peabody:** Now Sherman, if you be so kind, please
set the Waybac Machine to the second decade of the 21st Century at the location
of Middle Georgia State University in Macon, Georgia, USA. Professor Jim McNeill could
surely use some help from Mr. Peabody when it comes to mathematically modeling
Avogadro's Number of gaseous particles, that is 6.022 ´ 10^{23}
gaseous particles, Sherman. Back then computers could only handle around
100,000 or less particles.

**Sherman:** Sure thing, Mr. Peabody! But Mr.
Peabody, that was a long time ago before humans knew anything about being a
Time-Travelor.

**Mr. Peabody:** Now Sherman, don't worry yourself too
much about this matter, since Time-Traveling ONLY became possible when we BEAGLES
evolved beyond you Humans! "RUFF!! RUFF!!"