The impact of polyols on water structure in solution: A computational study

R. Politi, L. Sapir, D. Harries*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

74 Scopus citations

Abstract

Using molecular dynamics simulations, we study the effect of polyalcohols on water structuring in concentrated solutions, comparing six different polyols that vary in the number of hydroxyl groups and internal structure. For all polyols, we find that the hydrogen bond network order, as assessed by changes in the tetrahedral order parameter, is distorted in the binary solutions as compared with that of pure water and depends on the number of hydroxyl groups and the polyol conformation. While the total number of hydrogen bonds is only slightly reduced relative to that found in pure water, we find that hydrogen bonds that form with polyols tend to be less linear than hydrogen bonds formed between water molecules. We suggest that this reflects the competition between water and polyol molecules for hydrogen bonding with surrounding waters and offer a link between this competition and the resulting disorder that follows polyol solvation. The conclusions of this study should help shed light on the action that polyols can have as stabilizers to other macromolecules such as proteins in solution.

Original languageAmerican English
Pages (from-to)7548-7555
Number of pages8
JournalJournal of Physical Chemistry A
Volume113
Issue number26
DOIs
StatePublished - 2 Jul 2009

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