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Clean Energy

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We use a multiparadigm, multiscale strategy based on quantum mechanics (QM), first-principles QM based molecular mechanics (MD) and Grand Canonical Monte-Carlo (GCMC) to rationally design new molecules and materials for clean energy (O2, H2, CH4).

H2/CH4 storage: We design materials for hydrogen storage and the validation of our methodology against experimental results. We based our predictions in QM and GCMC calculations through the development of our own first principles van der Waals force field. Our results demonstrate novel frameworks capable of achieving the DOE energy density target for 2015.

O2 evolution: New models for the oxygen evolving center (OEC). Based on QM calculation, we design molecules that resemble the OEC structurally and electronically. These molecules then can serve as new catalytic center for O2 evolution.

CO2 sequestration: By tuning the interaction energy for different materials we intend to capture carbon dioxide more effectively.

Related Publications:

J. L. Mendoza-CortesDissertation B.Sc., ITESM-UCLA-Caltech, 2010.

J. L. Mendoza-Cortes, T. A. Pascal, W. A. Goddard, J. Phys. Chem. A 2011115, 13852.

J. L. Mendoza-Cortes, W. A. Goddard,  Furukawa, O. M. Yaghi, J. Phys. Chem. Lett. 201218, 2671.

J. L. Mendoza-CortesDissertation Ph.D., California Institute of Technology, 2012.