Seminar - DIEGO A. GOMEZ-GUALDRON, PH.D. - Northwestern University

Wednesday, February 11 at 3:30 pm to 4:30 pm
Adler Journalism Building, E105

The discovery of advanced materials is essential to the development of novel technologies to address challenges in areas as diverse as energy production and storage, catalysis, medicine, and electronics. However, the design, development and commercialization of a new material can take several decades. Molecular simulation is a powerful tool to investigate synthesis processes and material properties at a significantly faster rate and lower cost than it can be done experimentally. This helps focus experimental efforts only on the most promising systems. Here, I illustrate the application of molecular simulation to the synthesis and design of cutting-edge materials such as single-wall carbon nanotubes (SWCNTs) and metal-organic frameworks (MOFs). In particular, I will focus on two research questions: i) what is a viable strategy to achieve chiral selectivity during scaled-up SWCNT synthesis? and ii) Is it possible to design a MOF structure that efficiently stores and delivers methane in vehicular applications? Single-wall carbon nanotubes are tubular carbon allotropes with outstanding electronic and optical properties, making them promising for applications such as electronics, medical imaging, and photovoltaics. However, since these properties are chirality-dependent, a major roadblock for the full exploitation of these materials has been the lack of chiral selectivity during large-scale SWCNT synthesis, which has been partly due to the incomplete understanding of the nanotube growth mechanism. Using density functional theory (DFT) and reactive molecular dynamics (RMD), I provide useful insights into the catalyzed nanotube formation process, and explore the viability of using the nanocatalyst structure as an epitaxial “template” to control the nanotube chirality (i.e. structure) during nucleation. Dr. Diego Gomez-Gualdron holds a degrees from Universidad Industrial de Santander in Colombia (BS) and Texas A&M University (Ph.D.). Dr. Gomez-Gualdron is a Postdoctoral Fellow in the Department of Chemical and Biological Engineering at Northwestern University. Dr. Gomez-Gualdron’s research interests focus on the use of molecular simulation and computational methods to (help) design and develop advanced crystalline materials. He is the recipient of a Silver Graduate Student Award from the Materials Research Society, and an Outstanding Researcher Award from the International Institute of Nanotechnology at Northwestern University (2014).

Contact Info: Jacquie Albrecht,, (319) 335-1400