Argonne National Laboratory

Lemont, Illinois, United States

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Division of Chemical Sciences and Engineering
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Division of Mathematics and Computer Science
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    ABSTRACT: Graphical abstract Optimized configuration of 7-SIA, 19-SIA, and 37-SIA clusters. The atoms are colored by the potential energy (PE). Only atoms with PE >−6.4 eV are shown.
    Computational Materials Science 10/2014; 93:169–177.
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    ABSTRACT: Metal hydride material properties required for on-board hydrogen storage for use with automotive polymer electrolyte fuel cell systems are discussed. Thermodynamic relationships between enthalpy and entropy of sorption are determined such that the storage system can be thermally integrated with the fuel cell system and be refueled at reasonable H2 supply pressures of 50–200 atm. Simple criteria are developed for specifying minimum discharge kinetic rates needed to satisfy hydrogen demand on automotive duty cycles. Simple criteria are also developed for specifying minimum charge kinetic rates needed to refuel metal hydride tanks in reasonable time. Accessible intrinsic capacity and bulk density of the metal hydride are determined for the storage system to achieve system level targets for gravimetric and volumetric capacities. Based on these analyses, it is recommended that the storage media properties be measured on samples prepared by mixing the metal hydride with a high thermal conductivity material, and compacted to 600 kg m−3 bulk density. The compact should have a minimum effective thermal conductivity of 8.5 W m−1 K−1.
    International Journal of Hydrogen Energy 09/2014; 39(27):14874–14886.
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    ABSTRACT: We analyze the relationship between the noise level of a function and the accuracy and reliability of derivatives and difference estimates. We derive and empirically validate measures of quality for both derivatives and difference estimates. Using these measures, we quantify the accuracy of derivatives and differences in terms of the noise level of the function. An interesting observation based on these results is that the derivative of a function is not likely to have working precision accuracy for functions with modest levels of noise.
    Journal of Computational Physics 09/2014; 273:268–277.


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Nature Material 08/2014;
Separation and Purification Technology 08/2009; 68(3):312-319.

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