@article {153991,
	title = {Electrostatics for exploring the nature of the hydrogen bonding in polyethylene oxide hydration},
	journal = {Journal of Physical Chemistry B},
	volume = {108},
	number = {7},
	year = {2004},
	pages = {2418-2424},
	abstract = {
	Binding between water and models of poly(ethylene oxide), (CH2-CH2-O)n,\&nbsp;n\&nbsp;= 2-40, has been studied using the topographic features of the electrostatic potential,\&nbsp;V(r), and standard density functional theory methods. It was found that, in general, the contour around the minima of the oxygen atoms overlap forming a negative-valued spiral coiled around a positive-valued helix. The positive zone defines a helical groove in the O-C-C-O units where minima lone pairs critical points are located. Topological analysis of the water molecule has also suggested that the attractive electrostatic effect between the positive water O-H zone and the negative PEO lone pairs plays an important role in the hydrogen bonding of the PEO-water system. Thus, the\&nbsp;V(r) topology predicts a coil of water molecules around the PEO chain forming hydrogen bonding with two sites of ether oxygens. This coil is formed in such a way that more water molecules accumulate on the cavities surrounding the poly(ethylene oxide){\textquoteright}s oxygen atoms where the minima of the negative zone are located.

},
	url = {https://pubs.acs.org/doi/abs/10.1021/jp036921o},
	author = {Aray, Y. and Manuel, M. and Rodriguez, J. and Vega, D. and Simon-Manso, Y. and Coll, S. and Gonzalez, C. and Weitz, D. A.}
}
