Molecular Modeling of
Environmental Systems:
A Short Course

TCE and water at a kaolinite surface.


Monday, May 24, 1999

• Context for geochemical simulations

• Brief history of molecular simulations

• Computer hardware, software, and sources

• Molecular-scale potential energy surfaces

• Potential energy functional forms

• Atom types and forcefields

• Calculating the energy of a system

• Brief overview of minimization algorithms

• Computing vibrational spectra

• Molecular dynamics

• Molecular dynamics examples

• Radial distribution functions and EXAFS

• Computing diffusion coefficients

Tuesday, May 25, 1999

• Monte Carlo simulations

• Monte Carlo examples

• Computing adsorption isotherms

• Practical limits for molecular mechanics

Schedule for Tuesday, May 25, 1999, continued

• Free energy, enthalpy, and entropy

• Computing free energies of ion exchange

• Quantum mechanics - molecules

• Quantum mechanics - condensed phases

• Some quantum mechanics examples

Wednesday, May 26, 1999 (optional)

• Hands-on tutorials for a limited number of attendees who desire experience with software by Molecular Simulations, Inc.

Registration Information

Cost for the two-day course will be $500 and the optional tutorial will be $250 extra. Please send (or fax 803-725-3309) name, address, phone, and e-mail along with check, money order, or P.O. (payable to "AACES") to

Rose Osborne (phone 803-725-5113)
P.O. Drawer E
Aiken, SC 29802

HOMO for the water-talc interaction.

Course rationale

Molecular simulations of geochemical systems are becoming common means to probe atomic-scale mechanisms and thereby interpret spectrosopic data. This two-day short course will provide an overview of the techniques available for molecular simulations of environmental colloids, solutions, and interfaces. Discussion of the physical basis for each technique will provide scientists with an appreciation for strengths and weaknesses of current approaches. The course will consist of informal lecture and demonstration, with an optional half-day tutorial.

A model for Cs-montmorillonite.

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