Hydrogen Bond Network Disruption by Hydration Layers in Water Solutions with Salt and Hydrogen Bonding Polymers

ORAL

Abstract

A mean field theory model modeling water explicitly is developed. The model describes the interaction of ion hydration layers with the network of hydrogen bonds of both water and polymer is presented. The model is particularized to the non-ionic polymer polyethylene oxide (PEO) . The predictions of the model for types and statistics of hydrogen bonds, hydration numbers, etc are first discussed for a solution with water and salt, and then I will discuss including PEO. I will also discuss the implications for nanoparticle functionalized with PEO and the hydration effects regarding salt-water-PEO interactions. The number of water molecules bound to PEO or their dependence on temperature are successfully verified from all atom simulations at different NaCl and PEO concentrations.

* Research was supported by the U.S. Department of Energy (U.S. DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. Ames National Laboratory is operated for the U.S. DOE by Iowa State University under Contract DE-AC02-07CH11358. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562. Our project within XSEDE is supported by grant TG-MCB140071.

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Publication: "Hydrogen Bond Network Disruption by Hydration Layers in Water Solutions with Salt and Hydrogen-Bonding Polymers (PEO)"
E Macias and A Travesset
The Journal of Physical Chemistry B 127 (2023) 6778 - 6794

Presenters

  • Alex Travesset

    Iowa State University and Ames National Laboratory, Ames Lab

Authors

  • Alex Travesset

    Iowa State University and Ames National Laboratory, Ames Lab