Conformational analysis of some ion-conducting helix polyethers by molecular modelling

Lauri M A Kuutti*, Jukka V. Seppälä, Pentti Passiniemi

*Corresponding author for this work

    Research output: Contribution to journalArticleScientificpeer-review

    4 Citations (Scopus)

    Abstract

    Molecular mechanics calculations and computer graphics are made in order to model the interactions between a number of helix-structured polyethers and a Li ion. The structures of the helix and double-helix polyethers were optimized by minimizing the intra-molecular and intermolecular energies. The interactions potentials between the Li ion and the optimized helix-structured polyether were determined by translating the Li ion through the helix along the x-axis in steps of 0.1 Å. This is only preliminary research relating to the use of molecular modelling in a study of the electric conduction properties of polyether-salt systems. Even this static model, however, can provide an explanation as to why some polyether-salt systems conduct electricity better than others.

    Original languageEnglish
    Pages (from-to)151-158
    Number of pages8
    JournalSolid State Ionics
    Volume39
    Issue number3-4
    DOIs
    Publication statusPublished - 1990
    MoE publication typeA1 Journal article-refereed

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