Molecular dynamics simulation study of hydrogen bonding in aqueous poly(ethylene oxide) solutions.
A molecular dynamics simulation study of hydrogen bonding in poly(ethylene oxide) (PEO)/water solutions was performed. PEO-water and water-water hydrogen bonding manifested complex dependence on both composition and temperature. Strong water clustering in concentrated solutions was seen. Saturation of hydrogen bonding at w(p) approximately equal to 0.5 and a dramatic decrease in PEO-water hydrogen bonding with increasing temperature, consistent with experimentally observed closed-loop phase behavior, were observed. Little tendency toward intermolecular bridging of PEO chains by water molecules was seen.
Smith
G D
GD
Department of Materials Science and Engineering, 122 South Central Campus Drive, Room 304, University of Utah, Salt Lake City, Utah 84112, USA.
Bedrov
D
D
Borodin
O
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