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Title: Dynamics of Water Associated with Lithium Ions Distributed in Polyethylene Oxide

Abstract

We studied the dynamics of water in polyethylene oxide (PEO)/LiCl solution with quasielastic neutron scattering experiments and molecular dynamics (MD) simulations. Two different time scales of water diffusion representing interfacial water and bulk water dynamics have been identified. Furthermore, the measured diffusion coefficient of interfacial water remained 5–10 times smaller than that of bulk water, but both were slowed by approximately 50% in the presence of Li +. Detailed analysis of MD trajectories suggests that Li + is favorably found at the surface of the hydration layer, and the probability to find the caged Li + configuration formed by the PEO is lower than for the noncaged Li +-PEO configuration. In both configurations, however, the slowing down of water molecules is driven by reorienting water molecules and creating water-Li + hydration complexes. Moreover, performing the MD simulation with different ions (Na + and K +) revealed that smaller ionic radius of the ions is a key factor in disrupting the formation of PEO cages by allowing spaces for water molecules to come in between the ion and PEO.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1265869
Alternate Identifier(s):
OSTI ID: 1225119
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 115; Journal Issue: 19; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhang, Zhe, Ohl, Michael, Diallo, Souleymane O., Jalarvo, Niina H., Hong, Kunlun, Han, Youngkyu, Smith, Gregory S., and Do, Changwoo. Dynamics of Water Associated with Lithium Ions Distributed in Polyethylene Oxide. United States: N. p., 2015. Web. doi:10.1103/PhysRevLett.115.198301.
Zhang, Zhe, Ohl, Michael, Diallo, Souleymane O., Jalarvo, Niina H., Hong, Kunlun, Han, Youngkyu, Smith, Gregory S., & Do, Changwoo. Dynamics of Water Associated with Lithium Ions Distributed in Polyethylene Oxide. United States. doi:10.1103/PhysRevLett.115.198301.
Zhang, Zhe, Ohl, Michael, Diallo, Souleymane O., Jalarvo, Niina H., Hong, Kunlun, Han, Youngkyu, Smith, Gregory S., and Do, Changwoo. Tue . "Dynamics of Water Associated with Lithium Ions Distributed in Polyethylene Oxide". United States. doi:10.1103/PhysRevLett.115.198301. https://www.osti.gov/servlets/purl/1265869.
@article{osti_1265869,
title = {Dynamics of Water Associated with Lithium Ions Distributed in Polyethylene Oxide},
author = {Zhang, Zhe and Ohl, Michael and Diallo, Souleymane O. and Jalarvo, Niina H. and Hong, Kunlun and Han, Youngkyu and Smith, Gregory S. and Do, Changwoo},
abstractNote = {We studied the dynamics of water in polyethylene oxide (PEO)/LiCl solution with quasielastic neutron scattering experiments and molecular dynamics (MD) simulations. Two different time scales of water diffusion representing interfacial water and bulk water dynamics have been identified. Furthermore, the measured diffusion coefficient of interfacial water remained 5–10 times smaller than that of bulk water, but both were slowed by approximately 50% in the presence of Li+. Detailed analysis of MD trajectories suggests that Li+ is favorably found at the surface of the hydration layer, and the probability to find the caged Li+ configuration formed by the PEO is lower than for the noncaged Li+-PEO configuration. In both configurations, however, the slowing down of water molecules is driven by reorienting water molecules and creating water-Li+ hydration complexes. Moreover, performing the MD simulation with different ions (Na+ and K+) revealed that smaller ionic radius of the ions is a key factor in disrupting the formation of PEO cages by allowing spaces for water molecules to come in between the ion and PEO.},
doi = {10.1103/PhysRevLett.115.198301},
journal = {Physical Review Letters},
number = 19,
volume = 115,
place = {United States},
year = {2015},
month = {11}
}

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