Poly(ethylene glycol) (PEG) in a Polyethylene (PE) Framework: A Simple Model for Simulation Studies of a Soluble Polymer in an Open Framework.
File(s)final revision.pdf (4.26 MB)
Accepted version
Author(s)
Xie, L
Chan, K-Y
Quirke, N
Type
Journal Article
Abstract
Canonical molecular dynamics simulations are performed to investigate the behavior of single-chain and multiple-chain poly(ethylene glycol) (PEG) contained within a cubic framework spanned by polyethylene (PE) chains. This simple model is the first of its kind to study the chemical physics of polymer-threaded organic frameworks, which are materials with potential applications in catalysis and separation processes. For a single-chain 9-mer, 14-mer, and 18-mer in a small framework, the PEG will interact strongly with the framework and assume a more linear geometry chain with an increased radius of gyration Rg compared to that of a large framework. The interaction between PEG and the framework decreases with increasing mesh size in both vacuum and water. In the limit of a framework with an infinitely large cavity (infinitely long linkers), PEG behavior approaches simulation results without a framework. The solvation of PEG is simulated by adding explicit TIP3P water molecules to a 6-chain PEG 14-mer aggregate confined in a framework. The 14-mer chains are readily solvated and leach out of a large 2.6 nm mesh framework. There are fewer water-PEG interactions in a small 1.0 nm mesh framework, as indicated by a smaller number of hydrogen bonds. The PEG aggregate, however, still partially dissolves but is retained within the 1.0 nm framework. The preliminary results illustrate the effectiveness of the simple model in studying polymer-threaded framework materials and in optimizing polymer or framework parameters for high performance.
Date Issued
2017-08-01
Date Acceptance
2017-07-28
Citation
Langmuir, 2017, 33 (42), pp.11746-11753
ISSN
0743-7463
Publisher
American Chemical Society
Start Page
11746
End Page
11753
Journal / Book Title
Langmuir
Volume
33
Issue
42
Copyright Statement
© 2017 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Langmuir, after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.langmuir.7b02253
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/28764331
Subjects
MD Multidisciplinary
Chemical Physics
Publication Status
Published
Coverage Spatial
United States