Multi-paradigm simulations toward the design of improved fuel cell catalysts and membranes

William A. Goddard, Boris Merinov, Seung Soon Jang, Wei Qiao Deng, Adri Van Duin, Gerald Voecks

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Multi-paradigm simulations were used to design new materials for catalysts and membranes to improved fuel cell performance. Predictive models were developed to estimate the changes in the performance of fuels cells upon changes in the design. The results of molecular dynamics were used to extract a coarse grain or mesoscale description useful in modeling properties at much larger scales. It was expected that this model would enable the conception, synthesis, fabrication, characterization, and development of advanced materials and structures for fuel cells and for the associated hydrocarbon fuel reformers in an overall fuel cell system. This is an abstract of a paper presented at the AIChE Annual Meeting (San Francisco, CA 11/12-17/2006).

Original languageEnglish (US)
Title of host publication2006 AIChE Annual Meeting
StatePublished - Dec 1 2006
Event2006 AIChE Annual Meeting - San Francisco, CA, United States
Duration: Nov 12 2006Nov 17 2006

Publication series

NameAIChE Annual Meeting, Conference Proceedings


Other2006 AIChE Annual Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

All Science Journal Classification (ASJC) codes

  • Biotechnology
  • General Chemical Engineering
  • Bioengineering
  • Safety, Risk, Reliability and Quality


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