Modeling charge transport and interfacial chemistry at the nanoscale
EMSL Project ID
30472
Abstract
Understanding charge transfer, charge transport and molecular transport in nanomaterials and interfaces in solids (such as grain boundaries, interfaces in multilayer materials, and hydrophilic/hydrophobic interfaces in polymer membranes) is a fundamental science need that has to be addressed to advance energy storage, hydrogen storage and electrochemical device technologies. Experimental study of these processes provides a macroscopic understanding, while the microscopic details remain inaccessible due to coupling of multiple mechanisms, transient nature of the phenomena observed, and small time and distance scales associated with the phenomena. Computer simulation starting at the ab initio level is ideally suited for these scales (picoseconds to nanosecond in time and nanometer in length). Simulations can study individual mechanisms in isolation and follow transient processes. The installation of the new supercomputer, Chinook, in EMSL offers an unprecedented opportunity to carry out such transformational computational science, which has previously been precluded by computational cost. Here, we propose ab initio molecular dynamics simulations and classical molecular dynamics using reactive force fields to address two problems:
1) proton transfer and charge transport in ionic liquids proposed as polymer electrolytes for fuel cells and 2) space charge layer formation, defect and impurity clustering and ionic transport in nanolayered or nanograined ceramics for solid oxide fuel cells.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2008-08-20
End Date
2011-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members