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• W2555642656 abstract "Atomistic molecular modelling has been used to study proton conducting polymer electrolytes. Such materials are studied bacause of their possible applications in fuel cells in electric vehicles. Amorphous systems i.e. cells consisting of poly(ethylene oxide) sulfonic acid anion (PEO sulfonic acid anion), hydronium ion and proton with different amounts of water and PEO were constructed. For comparison isolated PEO sulfonic acid anion and PEO sulfonic acid molecules were built. The PCFF force field was parametrized to form a new force field called NJPCFF, which was able to simulate the anion, the hydronium ion and also the proton as accurately as possible in an atomistic model. The vibrational spectra were calculated and the new parameters were found to give frequencies corresponding to the experimental IR and Raman spectra in the accurary of the used simulation method. To optimize the duration of the simulation, different methods to calculate the non-bonding interactions were tested. The primary aim of this work is to study the structure of the PEO sulfonic acid anion, as well as coordinations and the dynamical behaviour of the proton and the hydronium ion in the materials. The structure of the PEO sulfonic acid anion was found to depend on the environment. In the cell containing the largest amount of water the well-know gauche effect was seen, while in vacuum the OCCO dihedral angles in the PEO sulfonic acid anion were mainly in the trans state. The PEO sulfonic acid anion was randomly coiled in water and in an extended shape in vacuum. However, in single cases the coordination between cations and the anion had a strong effect on the shape of the anion. The main conclusion from the coordination study was, that the coordination between the cations and anions decreased as the amount of the water in the system increased. The coordination data were found to be mainly in accordance with experimental data. The motions of the cations and water were studied. In the cell containing the largest amount of water the Einstein diffusion was reached and the diffusion coefficients agreed with the experimental values. In this cell the ion conductivities of the whole system and of the ions were estimated and found to be in accordance with experimental values. The good correlation between the experimental and simulated results shows, that the used model may provide guidance for evaluating new materials by" @default.
• W2555642656 created "2016-11-30" @default.
• W2555642656 creator A5073166373 @default.
• W2555642656 date "2000-03-01" @default.
• W2555642656 modified "2023-09-26" @default.
• W2555642656 title "ATOMISTIC MOLECULAR MODELLING OF PEO SULFONIC ACID ANION BASED POLYMER ELECTROLYTES" @default.
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