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Title: Computer Simulation of Proton Transport in Fuel Cell Membranes (Final Report)

Abstract

This DOE-supported research grant focused on understanding the nature of proton transport in complex systems such as proton exchange membranes (PEMs). The most unique aspect of the research was the development and implementation of a novel multiscale reactive molecular dynamics (MS-RMD) methodology. In this approach, covalent bonds can dynamically break and form, allowing one to accurately treat the proton hopping process essential to capturing the physics of proton transport. The Voth group applied this method to proton exchange membrane systems, providing insight into their proton transport mechanism. They found that protons can diffuse most rapidly in the water-rich regions, but that protons actually spend so little time in such regions that transport along the hydrophobic – hydrophilic interface controls the membrane performance. In addition, the group worked to increase understanding of acidic solutions, developing methods for simulating and interpreting experimental infrared vibrational spectroscopy for excess protons (acidic solutions). The group also implemented novel tools for developing proton transport reactive MD models using a relative entropy minimization scheme.

Authors:
 [1]
  1. Univ. of Chicago, IL (United States)
Publication Date:
Research Org.:
Univ. of Chicago, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1600007
Report Number(s):
DOE-UChicago-05418
DOE Contract Number:  
SC0005418
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; computer simulation; proton transport; fuel cell membranes; proton exchange membranes

Citation Formats

Voth, Gregory A. Computer Simulation of Proton Transport in Fuel Cell Membranes (Final Report). United States: N. p., 2020. Web. doi:10.2172/1600007.
Voth, Gregory A. Computer Simulation of Proton Transport in Fuel Cell Membranes (Final Report). United States. https://doi.org/10.2172/1600007
Voth, Gregory A. Tue . "Computer Simulation of Proton Transport in Fuel Cell Membranes (Final Report)". United States. https://doi.org/10.2172/1600007. https://www.osti.gov/servlets/purl/1600007.
@article{osti_1600007,
title = {Computer Simulation of Proton Transport in Fuel Cell Membranes (Final Report)},
author = {Voth, Gregory A.},
abstractNote = {This DOE-supported research grant focused on understanding the nature of proton transport in complex systems such as proton exchange membranes (PEMs). The most unique aspect of the research was the development and implementation of a novel multiscale reactive molecular dynamics (MS-RMD) methodology. In this approach, covalent bonds can dynamically break and form, allowing one to accurately treat the proton hopping process essential to capturing the physics of proton transport. The Voth group applied this method to proton exchange membrane systems, providing insight into their proton transport mechanism. They found that protons can diffuse most rapidly in the water-rich regions, but that protons actually spend so little time in such regions that transport along the hydrophobic – hydrophilic interface controls the membrane performance. In addition, the group worked to increase understanding of acidic solutions, developing methods for simulating and interpreting experimental infrared vibrational spectroscopy for excess protons (acidic solutions). The group also implemented novel tools for developing proton transport reactive MD models using a relative entropy minimization scheme.},
doi = {10.2172/1600007},
url = {https://www.osti.gov/biblio/1600007}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {2}
}