Hydration structure of a poly(vinyl alcohol) chain fragment: Ab initio molecular dynamics study

Ab initio molecular dynamics simulations are applied to a study of hydration structure of a chain-like molecule containing vinyl alcohol groups -[CH2-CHOH](n)- with n = 4. Partial pair distribution functions and angle distributions are analyzed in order to estimate the features of the hydration shell. It is shown, that hydration process causes essential changes of mutual orientation of hydrophilic groups having on average less than two neighbor water molecules. A tendency of the hydrated poly(vinyl alcohol) chain fragment to backbone torsion is observed. (C) 2008 Elsevier B.V. All rights reserved.