Computer Simulations of Ion Transport in Polymer Electrolyte Membranes

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 memb...

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Bibliographic Details
Published inAnnual review of chemical and biomolecular engineering Vol. 7; p. 349
Main Authors Mogurampelly, Santosh, Borodin, Oleg, Ganesan, Venkat
Format Journal Article
LanguageEnglish
Published United States 07.06.2016
Subjects
Electric Conductivity
Electric Power Supplies
Electrolytes - chemistry
Ion Transport
Ionic Liquids - chemistry
Ions - chemistry
Lithium - chemistry
Molecular Dynamics Simulation
Nanocomposites - chemistry
Polymers - chemistry
molecular dynamics simulations
block copolymers
lithium-ion batteries
ionic liquids
single ion conductors
polymer nanocomposites
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Summary: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.
ISSN:1947-5446
DOI:10.1146/annurev-chembioeng-080615-034655