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Cover Feature: Structural Motifs for Modeling Sulfur‐Poly(acrylonitrile) Composite Materials in Sulfur‐Lithium Batteries (ChemElectroChem 10/2017)
Author(s) -
Zhu Tianwei,
Mueller Jonathan E.,
Hanauer Matthias,
Sauter Ulrich,
Jacob Timo
Publication year - 2017
Publication title -
chemelectrochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 59
ISSN - 2196-0216
DOI - 10.1002/celc.201700895
Subject(s) - acrylonitrile , sulfur , composite number , materials science , density functional theory , cover (algebra) , bridge (graph theory) , span (engineering) , polymer science , polymer chemistry , composite material , chemical physics , structural engineering , computational chemistry , chemistry , polymer , engineering , mechanical engineering , copolymer , metallurgy , medicine
The Inside Cover picture illustrates key structural motifs of cyclized‐poly(acrylonitrile) (PAN) and sulfur/PAN composite (SPAN), which are identified and their energies are evaluated by using density functional theory. A zig‐zag configuration with multiple kink sites is energetically favorable for PAN materials. The most stable SPAN configurations typically contain S=C double bonds at kink and edge sites and sulfur chains that bridge between neighboring backbones. More details can be found in the Article by T. Jacob and co‐workers on page 2494 in Issue 10, 2017 (DOI: 10.1002/celc.201700428).