Monte Carlo and Molecular Dynamics Simulation of Cs-Smectite Systems

The following abstract has been borrowed from R. Sutton's website

An understanding of Cs-smectite systems is necessary to predict the permeability of clay liners at nuclear waste containment facilities to 137-Cs radioactive waste. Experimental characterization of Cs-smectites is difficult because of the greater degree of disorder present in these 2:1 clays. We have used Monte Carlo (MC) simulations to determine the configuration of water molecules present in stable Cs-smectite structures (figure 1). Beidellite, montmorillonite, and hectorite have been examined to determine the effect of clay charge site on the thermodynamic properties of each system. Subsequent molecular dynamics (MD) experiments on the MC-equilibrated Cs-smectite systems reveal the trajectories of interlayer ions and water over time (figure 2). Animations of the MD results add a further dimension to our understanding of interlayer processes.

LBNL Visgroup Effort

The LBNL Visgroup has created several different MPEG animations of the molecular dynamics trajectory files.