title: Association and Diffusion of Li(+) in Carboxymethylcellulose Solutions for Environmentally Friendly Li-ion Batteries.
abstract: Carboxymethylcellulose (CMC) has been proposed as a polymeric binder for electrodes in environmentally friendly Li-ion batteries. Its physical properties and interaction with Li(+) ions in water are interesting not only from the point of view of electrode preparation-processability in water is one of the main reasons for its environmental friendliness-but also for its possible application in aqueous Li-ion batteries. We combine molecular dynamics simulations and variable-time pulsed field gradient spin-echo (PFGSE) NMR spectroscopy to investigate Li(+) transport in CMC-based solutions. Both the simulations and experimental results show that, at concentrations at which Li-CMC has a gel-like consistency, the Li(+) diffusion coefficient is still very close to that in water. These Li(+) ions interact preferentially with the carboxylate groups of CMC, giving rise to a rich variety of coordination patterns. However, the diffusion of Li(+) in these systems is essentially unrestricted, with a fast, nanosecond-scale exchange of the ions between CMC and the aqueous environment.
authors.affiliation: Dipartimento di Chimica, Materiali e Ing. Chimica "G. Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131, Milano, Italy.
authors.forename: Mosè
authors.initials: M
authors.lastname: Casalegno
authors.affiliation: Dipartimento di Chimica, Materiali e Ing. Chimica "G. Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131, Milano, Italy.
authors.forename: Franca
authors.initials: F
authors.lastname: Castiglione
authors.affiliation: Dipartimento di Chimica, Materiali e Ing. Chimica "G. Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131, Milano, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Passarello
authors.affiliation: Dipartimento di Chimica, Materiali e Ing. Chimica "G. Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131, Milano, Italy.|CNR-Istituto di Chimica del Riconoscimento Molecolare, Via L. Mancinelli 7, 20131, Milano, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Mele
authors.affiliation: Helmholtz Institute of Ulm (HIU), Helmholtz Strasse 11, 89081, Ulm, Germany.|Karlsruhe Institute of Technology (KIT), P.O. Box 3640, 76021, Karlsruhe, Germany.
authors.forename: Stefano
authors.initials: S
authors.lastname: Passerini
authors.affiliation: Dipartimento di Chimica, Materiali e Ing. Chimica "G. Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131, Milano, Italy. guido.raos@polimi.it.
authors.forename: Guido
authors.initials: G
authors.lastname: Raos
mesh_terms: D002266:Carboxymethylcellulose Sodium / Q000737:chemistry*; D004058:Diffusion; D011211:Electric Power Supplies; D008094:Lithium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D012996:Solutions
chemical_list: D012996:Solutions; D008094:Lithium; D002266:Carboxymethylcellulose Sodium
keywords: NMR spectroscopy; aqueous Li-ion batteries; diffusion; md simulations; natural polyelectrolytes