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Ion transport in po...
Ion transport in polycarbonate based solid polymer electrolytes : experimental and computational investigations
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- Sun, Bing (author)
- Uppsala universitet,Strukturkemi,Uppsala University
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- Mindemark, Jonas (author)
- Uppsala universitet,Strukturkemi,Uppsala University
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- Morozov, Evgeny V. (author)
- KTH,Tillämpad fysikalisk kemi,KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, Teknikringen 36, SE-10044 Stockholm, Sweden,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH)
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- Costa, Luciano T. (author)
- Univ Fed Fluminense, Inst Quim, Dept Quim Fis, Outeiro Sao Joao Batista S-N, BR-24020150 Niteroi, RJ, Brazil,Universidade Federal Fluminense,Fluminense Federal University
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- Bergman, Martin, 1985 (author)
- Chalmers, Dept Phys, SE-41296 Gothenburg, Sweden,Chalmers tekniska högskola,Chalmers University of Technology
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- Johansson, Patrik, 1969 (author)
- Chalmers, Dept Phys, SE-41296 Gothenburg, Sweden,Chalmers tekniska högskola,Chalmers University of Technology
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- Fang, Yuan (author)
- KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, Teknikringen 36, SE-10044 Stockholm, Sweden,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH)
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- Furó, István (author)
- KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, Teknikringen 36, SE-10044 Stockholm, Sweden,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH)
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- Brandell, Daniel (author)
- Uppsala universitet,Strukturkemi,Uppsala University
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(creator_code:org_t)
- 2016
- 2016
- English.
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In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 18:14, s. 9504-9513
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https://doi.org/10.1...
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Abstract
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- Among the alternative host materials for solid polymer electrolytes (SPEs), polycarbonates have recently shown promising functionality in all-solid-state lithium batteries from ambient to elevated temperatures. While the computational and experimental investigations of ion conduction in conventional polyethers have been extensive, the ion transport in polycarbonates has been much less studied. The present work investigates the ionic transport behavior in SPEs based on poly(trimethylene carbonate) (PTMC) and its co-polymer with epsilon-caprolactone (CL) via both experimental and computational approaches. FTIR spectra indicated a preferential local coordination between Li+ and ester carbonyl oxygen atoms in the P(TMC20CL80) co-polymer SPE. Diffusion NMR revealed that the co-polymer SPE also displays higher ion mobilities than PTMC. For both systems, locally oriented polymer domains, a few hundred nanometers in size and with limited connections between them, were inferred from the NMR spin relaxation and diffusion data. Potentiostatic polarization experiments revealed notably higher cationic transference numbers in the polycarbonate based SPEs as compared to conventional polyether based SPEs. In addition, MD simulations provided atomic-scale insight into the structure-dynamics properties, including confirmation of a preferential Li+-carbonyl oxygen atom coordination, with a preference in coordination to the ester based monomers. A coupling of the Li-ion dynamics to the polymer chain dynamics was indicated by both simulations and experiments.
Subject headings
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
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Sun, Bing
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Mindemark, Jonas
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Morozov, Evgeny ...
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Costa, Luciano T ...
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Bergman, Martin, ...
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Johansson, Patri ...
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Fang, Yuan
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Furó, István
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Brandell, Daniel
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Uppsala University
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Royal Institute of Technology
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Chalmers University of Technology