title: Computer Simulations of Ion Transport in Polymer Electrolyte Membranes.
abstract: Understanding the mechanisms and optimizing ion transport in polymer membranes have been the subject of active research for more than three decades. We present an overview of the progress and challenges involved with the modeling and simulation aspects of the ion transport properties of polymer membranes. We are concerned mainly with atomistic and coarser level simulation studies and discuss some salient work in the context of pure binary and single ion conducting polymer electrolytes, polymer nanocomposites, block copolymers, and ionic liquid-based hybrid electrolytes. We conclude with an outlook highlighting future directions.
authors.affiliation: Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712; email: venkat@che.utexas.edu.
authors.forename: Santosh
authors.initials: S
authors.lastname: Mogurampelly
authors.affiliation: Electrochemistry Branch, RDRL-SED-C, US Army Research Laboratory, Adelphi, Maryland 20783-1138; email: oleg.a.borodin.civ@mail.mil.
authors.forename: Oleg
authors.initials: O
authors.lastname: Borodin
authors.affiliation: Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712; email: venkat@che.utexas.edu.
authors.forename: Venkat
authors.initials: V
authors.lastname: Ganesan
mesh_terms: D004553:Electric Conductivity; D011211:Electric Power Supplies; D004573:Electrolytes / Q000737:chemistry*; D017136:Ion Transport; D052578:Ionic Liquids / Q000737:chemistry; D007477:Ions / Q000737:chemistry; D008094:Lithium / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D053761:Nanocomposites / Q000737:chemistry; D011108:Polymers / Q000737:chemistry*
chemical_list: D004573:Electrolytes; D052578:Ionic Liquids; D007477:Ions; D011108:Polymers; D008094:Lithium
keywords: block copolymers; ionic liquids; lithium-ion batteries; molecular dynamics simulations; polymer nanocomposites; single ion conductors