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Title: The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology

Abstract

The results of hydration and alkali metal ion (K+, Na+, Li+) bonding to two structural variants of poly(ethylene glycol) (PEG), viz., a cyclic (18-crown-6) configuration and a linear chain model with two different lengths, are studied by ab initio density functional theory calculations. A total of 24 structural models are constructed, with different conformations of the PEG chain and its molecular environment. Detailed comparisons of the results enable us to obtain conclusive evidence on the effects of the different components of the solution environment on the PEG structural variants in terms of the binding energy, partial charge distribution, solvation effect, interfacial hydrogen bonding, and cohesion between different structural units in the system composed of PEG, alkali metal ions, and water. On the basis of these comprehensive and precise comparisons, we believe that the ion–PEG interaction is strongly influenced by the presence of solvent and that the charge transfer in the PEG complex depends crucially on its topology, the type of alkali metal ion, and the solvent. The interaction between alkali metal ions in the two PEG models does not always scale with the ion size but depends on their local environment.

Authors:
 [1];  [2]; ORCiD logo [1]
  1. Univ. of Missouri-Kansas City, MO (United States)
  2. J. Stefan Inst., Ljubljana (Slovenia); Univ. of Ljubljana (Slovenia)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1480254
Grant/Contract Number:  
AC03-76SF00098
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 121; Journal Issue: 24; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Poudel, Lokendra, Podgornik, Rudolf, and Ching, Wai-Yim. The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology. United States: N. p., 2017. Web. doi:10.1021/acs.jpca.7b04061.
Poudel, Lokendra, Podgornik, Rudolf, & Ching, Wai-Yim. The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology. United States. doi:10.1021/acs.jpca.7b04061.
Poudel, Lokendra, Podgornik, Rudolf, and Ching, Wai-Yim. Mon . "The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology". United States. doi:10.1021/acs.jpca.7b04061. https://www.osti.gov/servlets/purl/1480254.
@article{osti_1480254,
title = {The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology},
author = {Poudel, Lokendra and Podgornik, Rudolf and Ching, Wai-Yim},
abstractNote = {The results of hydration and alkali metal ion (K+, Na+, Li+) bonding to two structural variants of poly(ethylene glycol) (PEG), viz., a cyclic (18-crown-6) configuration and a linear chain model with two different lengths, are studied by ab initio density functional theory calculations. A total of 24 structural models are constructed, with different conformations of the PEG chain and its molecular environment. Detailed comparisons of the results enable us to obtain conclusive evidence on the effects of the different components of the solution environment on the PEG structural variants in terms of the binding energy, partial charge distribution, solvation effect, interfacial hydrogen bonding, and cohesion between different structural units in the system composed of PEG, alkali metal ions, and water. On the basis of these comprehensive and precise comparisons, we believe that the ion–PEG interaction is strongly influenced by the presence of solvent and that the charge transfer in the PEG complex depends crucially on its topology, the type of alkali metal ion, and the solvent. The interaction between alkali metal ions in the two PEG models does not always scale with the ion size but depends on their local environment.},
doi = {10.1021/acs.jpca.7b04061},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 24,
volume = 121,
place = {United States},
year = {2017},
month = {5}
}

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