Diego A. Gomez-Gualdron
The discovery of new materials is fundamental to the development of innovative technologies for production, storage and efficient use of energy. The advent of nanotechnology has given rise to the possibility of tuning the properties of materials by manipulating their architecture at the atomistic-level. The pool of possible materials is virtually infinite, and owing to vast improvements in the calculation power of computers, molecular simulation has emerged as a powerful tool to investigate the properties of materials at a much faster rate that can be done experimentally. This helps focus synthetic and testing efforts only on the most promising materials. My primary research interest is thus to develop, integrate and use techniques in molecular modeling and data science, and other computational tools to help design materials that can play pivotal roles in energy-related problems in sectors such as transportation, power generation, and chemical industry.
My research shares much of the philosophy of the Materials Genome Initiative, where the ultimate goal is “to discover, develop, and deploy materials twice as fast.” Broad research interests encompass the investigation of materials with crystalline structures, with current research interests mainly focused on i) the design of materials based on nanoporous architectures such as metal‑organic frameworks (MOFs) for energy storage and for energy-efficient chemical separations, and ii) the design of advanced catalytic interfaces between metal nanoparticles and traditional and novel supports for selective catalysis.
On the application of consistency criteria to calculate BET areas of micro- and mesoporous metal-organic frameworks, DA Gomez-Gualdron, PZ Moghadam, JT Hupp and OK Farha, and RQ Snurr, J. Am. Chem. Soc. (2016) 138, 215.
A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation, DA Gomez-Gualdron, ST Dix, RB Getman, RQ Snurr, Phys. Chem. Phys. Chem. (2015) 17, 27596.
The Materials Genome in action: identifying the performance limits for methane storage, CM Simon, J Kim, DA Gomez-Gualdron, JS Camp, YG Chung, RL Martin, R Mercado, MW Deem, D Gunter, M Haranczyk, DS Sholl, RQ Snurr, and B Smit. Energy Environ. Sci. (2015) 8,1190 [Highlighted article]
Computational design of metal-organic frameworks based on stable zirconium building units for storage and delivery of methane, DA Gomez-Gualdron, OV Gutov, V Krungleviciute, B Borah, JE Mondloch, JT Hupp, T Yildirim, OK Farha, and RQ Snurr. Chem. Mater. (2014) 26, 5632.
Dynamic evolution of supported metal nanocatalyst/carbon structure during single-walled carbon nanotube growth, DA Gómez-Gualdrón, G McKenzie, J Alvarado, and PB Balbuena, ACS Nano, (2012) 6, 720.
The role of cap chirality on the mechanism of growth of single-wall carbon nanotubes, DA Gómez-Gualdrón and PB Balbuena, Nanotechnology, (2008) 19, 485604. [Highlighted article]