A. Vishnyakov et Av. Neimark, Molecular dynamics simulation of nafion oligomer solvation in equimolar methanol-water mixture, J PHYS CH B, 105(32), 2001, pp. 7830-7834
The solvation of Nafion oligomer in equimolar water-methanol solution was s
tudied by means of molecular dynamics simulations. The skeleton in water-me
thanol system was found to be substantially folded; its geometry was close
to that in pure water. Pronounced flexibility of the skeleton was observed.
At the same time, the side chains turned out to be very stiff. No conforma
tion transitions in the side chains were monitored. The skeleton was mostly
solvated by methanol. A minor preference for water in the vicinity of the
sulfate group was observed. The lifetime of the hydrogen bonds of water and
methanol were estimated. The lifetimes for the two components were very cl
ose to each other and several times longer than rotational correlation time
s of individual solute molecules in the bulk.