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   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
                   School of Computational Sciences
                           (CSI 898-Sec 001)
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Calculation of Free Energies Using Transition-Matrix Monte Carlo Simulation

                             Vincent K. Shen
                Physical and Chemical Properties Division
        National Institute of Standards and Technology, Gaithersburg, MD 

The free energy of a system is of central importance in thermodynamics and
statistical mechanics. While the free energy can only be determined
analytically for the simplest of fluids (usually on a lattice), one inevitably
has to resort to molecular simulation in the case of more realistic
(off-lattice) fluids. Even with the computational power provided by rapid
technological advances, the scope of conventional free energy simulation
methods remains limited to situations where the free energy landscape is
devoid of significant barriers between basins. Unfortunately, most physically
relevant situations comprise rugged free energy landscapes with significant
barriers between basins, and therefore, the free energies of these systems are
not computationally accessible.

A recent methodological development that overcomes the traditional limitations
of conventional free energy approaches is the emergence of flat-histogram
methods. This talk will focus on one of these methods, namely
transition-matrix Monte Carlo (TMMC). Two important and attractive features of
TMMC are its simplicity and ease of implementation. To demonstrate the power
and utility of TMMC, a number of applications (e.g., phase equilibria,
equations of state, wetting) involving pure and multi-component fluids will be
presented.
                         March 6, 4:30 pm
               Room 206, Science & Tech. I, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.scs.gmu.edu/lcdm/seminar/schedule.html
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