Numerical Studies of Absorption of Water in Polymers
We present two computer simulation studies on water penetration into polymers. A molecular dynamics model for the interaction between water molecules and a polymer of industrial interest allows us to determine where the water is bound and the shifts that this produces in the infrared spectrum. As a limiting case for diffusion of water in glassy polymers, we describe also Monte Carlo simulations for diffusion with trapping on a percolation lattice.
KeywordsMolecular Dynamic Simulation Radial Distribution Function Heavy Water Glassy Polymer Percolation Cluster
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