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Development of Novel Chemical Architectures for Supercapacitor Electrolytes as New Energy Storage Materials using Computational Methods


EMSL Project ID
48423

Abstract

This project proposes to use a number of state-of-the-art, highly parallelized computational chemistry tools in order to rationalize the structure and properties of the use of dendrimers as supercapacitor electrolytes in prospective energy storage materials. First principles quantum chemistry methods will be used to predict the polarization properties of the dendrimer molecules and to assess their chemical breakdown in an applied electric field. Molecular mechanics based methods will be used to perform molecular dynamics simulations on supercapacitor models to observe structural features at the electrode-electrolyte interface in order to rationalize X-ray and neutron reflectometry data. This proposal requests an allocation of time on the EMSL Cascade machine to allow access to more realistic system model sizes and longer molecular dynamics timescales than can currently be achieved using in-house computational resources.

Project Details

Project type
Large-Scale EMSL Research
Start Date
2014-10-01
End Date
2015-09-30
Status
Closed

Team

Principal Investigator

Neil Henson
Institution
Los Alamos National Laboratory

Co-Investigator(s)

Cynthia Welch
Institution
Los Alamos National Laboratory

Team Members

Katie Maerzke
Institution
Los Alamos National Laboratory

Paul Welch
Institution
Los Alamos National Laboratory