Charge Transfer, Transport, and Reactivity in Complex Molecular Environments
EMSL Project ID
40083
Abstract
Proton transport in polymer electrolyte membranes (PEMs) for fuel cells is of fundamental scientific interest and holds practical importance, because of the efficient conversion of fuel chemical energy to electrical energy for portable power and transportation applications.1-2 No existing membrane exhibits the desired combination of excellent proton conductivity, mechanical and chemical stability, durability upon prolonged operation at high temperature and low humidity, and low cost needed for widespread adoption of this technology. There is thus a need to facilitate rational development of PEMs based on fundamental scientific understanding of charge transfer, charge transport and molecular transport in the hydrophilic/hydrophobic interfaces in polymer membranes.1-2 This falls in the area of Science of Interfacial Phenomena.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. Multi-scale modeling and simulation starting at the ab initio level and ranging to the mesoscale and continuum level is ideally suited for these scales (picoseconds to milliseconds in time and nanometer to millimeter in length) and can also study individual mechanisms in isolation and follow transient processes. The proposed research will shed light on fundamental charge transfer processes at the nanoscale that is of immediate relevance to fuel cells, but could have implications for hydrogen storage and materials development for other renewable energy technologies.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2010-10-01
End Date
2013-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Chang TM, LX Dang, R Devanathan, and M Dupuis. 2010. "Structure and Dynamics of N, N-diethyl-N-methylammonium Triflate Ionic Liquid, Neat and with Water, from Molecular Dynamics Simulations." Journal of Physical Chemistry A 114(48):12764-12774. doi:10.1021/jp108189z
Devanathan R, and M Dupuis. 2012. "Insight from molecular modelling: does the polymer side chain length matter for transport properties of perfluorosulfonic acid membranes?" Physical Chemistry Chemical Physics. PCCP 14(32):11281-11295. doi:10.1039/C2CP24132C
Devanathan R, A Venkatnathan, RJ Rousseau, M Dupuis, T Frigato, W Gu, and VH Helms. 2010. "Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane." Journal of Physical Chemistry B 114(43):13681-13690. doi:10.1021/jp103398b
Devanathan R, NB Idupulapati, and M Dupuis. 2012. "Molecular modeling of the morphology and transport properties of two direct methanol fuel cell membranes: phenylated sulfonated poly(ether ether ketone ketone) versus Nafion." Journal of Materials Research 27(15):1927-1938. doi:10.1557/jmr.2012.165
Idupulapati NB, R Devanathan, and M Dupuis. 2011. "Atomistic Simulations of Perfluoro Phosphonic and Phosphinic Acid Membranes and Comparisons to Nafion." Journal of Physical Chemistry B 115(12):2959-2969.
Idupulapati NB, R Devanathan, and M Dupuis. 2011. "Molecular Structure and Transport Dynamics in Perfluoro Sulfonyl Imide Membranes ." Journal of Physics. Condensed Matter 23(23):Article No. 234106. doi:10.1088/0953-8984/23/23/234106
Lins RD, R Devanathan, and M Dupuis. 2011. "Modeling the Nanophase Structural Dynamics of Phenylated Sulfonated Poly Ether Ether Ketone Ketone (Ph-SPEEKK) Membranes as a Function of Hydration." Journal of Physical Chemistry B 115(8):1817-1824 . doi:10.1021/jp110331m