Journal of Physical Chemistry B, Vol.102, No.25, 4875-4886, 1998
Computer simulation studies on the polymer-induced modification of water properties in polyacrylamide hydrogels
The interactions between polyacrylamide and SPC/E water molecules in polymer gels and solutions were analyzed using computer simulations. Several polymer structures with different concentrations, connectivity characteristics, and pore sizes were used in order to investigate different polymer environments. It.was shown that the structure of water was strongly modified in the presence of the polymer. This polymer-induced modification could be characterized in a very detailed way using the spatial distribution function, which considers both the distance as well as the orientation of the water molecules relative to the amide side groups. The dynamics of water, as manifested in the translational and rotational diffusion and residence probability of water is slowed down in the presence of the polymer. The strongest modifications are found in the shell of bound water, but also long-ranged effects were detected. The hydrogen bonds in the vicinity of amide side groups become stronger and longer lived. By setting the partial charges in the amide side groups to zero in some systems, artificial apolar polymer network model systems were defined, whose influence on the structure of water is remarkably different from the influence of the polar networks, although their influence on the transport properties of the surrounding water molecules was found to be quite similar.
Keywords:LIQUID WATER;MOLECULAR-DYNAMICS;BOND DYNAMICS;GELS;DIFFUSION;POTENTIALS;TRANSPORT;SURFACES;SOLVENT