Welcome to Dr. Jim McNeill's Home Page at Macon State College

James H. McNeill, Ph.D., Assistant Professor of Chemistry, Division of Natural Sciences & Mathematics, Macon State College, 100 College Station Drive, Macon, Georgia 31206-5145, U.S.A.

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

Research Work in Molecular Dynamics Simulations

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 + b₀)]                                            Equation 1

                                        b  =  b₀  +  b₁(T ) exp[ −k(T ) / v]                                                     Equation 2

                                        b₀ =  0.2632 v_c                                                                                Equation 3

The only parameters that depend upon the absolute temperature value is b₁ and k. The b₀- 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 a recent copy of this work accessible using Microsoft Word.

Numerical Solution to the Relativistic Schrödinger Wave Equation

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, in the near future, results from computer simulations of a large number of rigid-rotating diatomic and polyatomic molecular gases will be discussed at this web site.  The hard-sphere potential is again employed along with classical physics.  Modifications of presently developed software is 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.

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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 first decade of the 21st Century at the location of Macon State College 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 ´ 10²³ 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!!"