High Level Computational Approaches to the Prediction of the Thermodynamics of Chemical Hydrogen Storage Systems and Hydrocarbon Fuels

March 17, 2005

Conference Paper

High Level Computational Approaches to the Prediction of the Thermodynamics of Chemical Hydrogen Storage Systems and Hydrocarbon Fuels

Abstract

High level ab initio molecular orbital theory on massively parallel supercomputers has been used to predict the heats of formation of the molecular amine boranes, BH3NH3, BH2NH2, and HBNH, and the ion BH4?. In combination with our previous work on BH3, B2H6, NH3, and NH4?, these values can be used to predict the suitability of the NHxBHx (x=1-4) compounds, including the salt [BH4?][NH4?], for hydrogen storage for the transportation sector. The amine boranes have suitable thermodynamic properties for hydrogen storage. The development of combustion models for hydrocarbon fuels requires reliable heats of formation of reactants, products and intermediates. We have used our theoretical approach to predict the heats of formation of the hydrocarbon fuels C5H12, C6H14, and C8H18 from first principles. The agreement with experiment for the heats of formation is excellent.

Revised: September 30, 2009 | Published: March 17, 2005

Citation

Dixon D.A., M.S. Gutowski, L.A. Pollack, T.L. Windus, and W.A. De Jong. 2005. High Level Computational Approaches to the Prediction of the Thermodynamics of Chemical Hydrogen Storage Systems and Hydrocarbon Fuels. In American Chemical Society, Division of Fuel Chemistry, for the 229th ACS National Meeting, March 13-17, 2005, San Diego, California, Paper No. 9. Washington Dc:American Chemical Society. PNNL-SA-43771.