Specialized Computing Cluster for Simulation of Ion Transport Membranes
Abstract
The advancement of molecular simulation to model chemical reactions in condensed phase environments requires not only the development of new algorithms and parallelization strategies, but also access to state-of-the-art computer hardware. The transformative simulations made possible with this hardware will reveal the fundamentals of hydroxide ion solvation and transport in alkaline exchange membranes for fuel cells, currently being explored by seven PIs with a Department of Defense (ARO) MURI award. An objective of this collaboration is to examine the ionic conductivity of the membranes, which depends on several properties, such as monomer concentration, permeability, and ionic strength across pores within the membrane. The coupling of a novel reactive MD methodology with the purchased hardware has greatly extended the accessible time and length scales of the simulations, making possible the study of hydroxide conductance as a function of the membrane morphology, in turn helping to determine optimal properties of the membrane structure that maximizes ion conductivity. The important molecular-level insight into the hydroxide transport mechanism within the membrane made possible by this computing hardware will facilitate development of key synthetic principles (a feedback loop between experiment and theory) to guide the design of new fuel cell materials.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 26, 2015
- Accession Number
- AD1063347
Entities
People
- Gregory A. Voth
Organizations
- University of Chicago