Dr. Balbuena is a Professor at Texas A&M University (TAMU) and is the holder of the Gas Processors Suppliers Association (GPSA) professorship. She has over 20 years of research and teaching experience. Her research activities are mainly focused on first-principles computational design of materials and processes. She is currently active in the field of materials design with applications to electrocatalysis and interfacial problems of catalyzed growth of single-walled carbon nanotubes, hydrogen storage, gas separations using porous materials, and shale-gas fluid behavior modeling. She has published 177 peer-reviewed articles and has been a co-editor of five books in her fields of specialization. She was a consultant for catalyst design from 2008 to 2010. She has been the recipient of POWRE and CAREER awards from the US National Science Foundation, and has been selected twice as a TEES Fellow for consistent outstanding performance and commitment to excellence in engineering research initiatives.
Research
Balbuena’s research focuses on the analysis and design of materials using first-principles computational methods. Recently we have investigated a variety of catalytic and electrocatalytic reactions including the reduction of molecular oxygen on Pt-based alloy nanoparticles in acid medium, the catalyzed growth of single-walled carbon nanotubes by reaction of C-containing precursors on metal nanoparticles supported on quartz or metal oxides, and the formation of molecular oxygen from photocatalytic water oxidation on doped-metal oxides, among others. 
These studies based on density functional theory (DFT), reactive molecular dynamics (RMD), and ab initio molecular dynamics (AIMD) allow us to elucidate reaction mechanisms and combined with molecular dynamics simulations are useful to follow the evolution of the catalytic surfaces under reaction conditions.
Also, we have developed novel approaches to determine the thermodynamics of hydrocarbon mixtures in confined environments such as those of shale-gas environments, based on Grand Canonical Monte Carlo (GCMC) and classical MD simulations. Currently, we are employing similar methods to characterize the conditions of temperature, pressure, and potential additives that may inhibit crystallization of wax in petroleum wells.
Separations of gas mixtures based on membranes are also being characterized through molecular simulations. Our procedure allows us to mimic “breakthrough” experiments and determine dynamic transport and permeability properties. Moreover, AIMD simulations have yielded new insights into solvent effects, membrane degradation, and complexation reactions in such systems.
Molecular-level details related to surface and interfacial phenomena are very relevant to devices such as batteries. Balbuena’s research has a strong component dedicated to the elucidation of side reactions due to chemical and electrochemical electrolyte instability at electrode surfaces. We focus on silicon, carbon, and lithium electrodes for lithium-ion and lithium sulfur batteries.
Funding
Dr.Balbuena’s group is currently supported by three grants from the Department of Energy, in the fields of catalysis (Basic Energy Sciences grant) and solid-liquid interfacial reaction phenomena (two grants from DOE/EERE). In addition, Dr. Balbuena is supported by Honda Research Institute in the field of characterization of surface reactions at electrochemical interfaces. Additional funding comes from the Qatar National Research Fund for the development of advanced battery components and from the National Science Foundation to evaluate new materials with novel optical properties.
Facilities
Equipment
Computer equipment includes:
- Intel Xeon E3740 2.4 GHz cluster of 4 nodes of 16 processors (total 64 CPUs)
- Dell Cluster of 15 Quad Intel nodes (60 CPUs), 2.4 GHz, 4GB DDR2 800 RAM and 500G ATA
- Cluster of Quads Opteron processor nodes of 64 bits with a total of 40 CPUs, 224 Gigabytes of main memory, and 2 Terabytes of internal disk using headers of 10,000 rpm (Uses Quad Opteron motherboard-S4882)
- Cluster of Dual Opteron processor nodes of 64 bits with 8 CPUs, 36 Gigabytes of memory and 1314 Gigabytes of internal disk using headers of 10,000 rpm
- FS16-4000 4 Terabytes external storage disk with a spare 250 Gigabytes SATA spare drive
Supercomputer Time
Grants for supercomputer time include:
- NERSC (Department of Energy)
- TACC (UT Austin)
- Stampede, the 7th fastest computer in the world
- Lonestar (TACC)
- TAMU Supercomputer facility where we access EOS an IBM cluster (pictured to the right)
- Brazos High Performance Cluster http://brazos.tamu.edu/ at Texas A&M University
Software
- Gaussian 09
- CRYSTAL06
- DL_POLY, CPMD
- VASP
- Quantum Espresso
- CHARMm
- CARLOS
Several other programs (such as SIMCAT, Monte Carlo and lattice-gas models) have been developed in Dr. Balbuena’s group. Cerius2 and Gaussview are used for visualization.
Offices
Four offices are available for students and postgraduate students.