current Projects

Crystallization is foundational to natural phenomena and engineering applications, including ice formation, hydrocarbon clathrates in natural gas pipelines, bio-mineralization of calcium phosphate during bone formation, the synthesis of molecular crystals for drug design and production, and solidification of metallic alloys to achieve desirable mechanical properties. The formation of solid regions is highly dependent on the underlying liquid phase structure. Our group utilizes atomistic simulations with machine-learning and artificial intelligence approaches to gain unprecedented insights into in-liquid structures and their influence on crystallization.

FUNDING: NSF-CAREER (CMMT), Army Research Laboratory

Our group is exploring two types of hybrid organic-inorganic materials: Metal-organic frameworks (MOFs) and Polyhedral Oligomeric Silsesquioxanes (POSS). We have investigated MOFs for capturing carbon-di-oxide and volatile organic compounds like butanone.  MOFs are also known to exhibit negative thermal expansion (i.e., they contract with increasing temperature), which is useful for structural application under sub-zero applications. For example, MOFs can be used as fillers in the outer thermal coating of pipelines transporting crude oil from Alaska. POSS-based structures offer several advantages: high thermal stable inorganic  core and flexibility to functionalize the organic moieties for bonding with matrix materials. They find applications as fillers in high-temperature polymer nanocomposites, zeolites mimics, cardiovascular interventional devices, protective coatings for low earth orbit applications.

FUNDING: American Chemical Society's Petroleum Research Fund (ACS-PRF), SANDIA-Laboratory Directed Research and Development (LDRD)

Our nation's need for sustainable energy sources has reinvigorated discussion on nuclear fission and fusion technologies. Because of the high temperatures involved in these applications, there is a growing demand for structural materials that can withstand harsh conditions. Body-centered cubic (BCC) refractory alloys - with their unprecedented mechanical strength - are well-suited to fill this gap. However, they are often plagued by low ductility. This is often related to dislocation nucleation and their mobilities through the BCC lattice. Our group is using atomistic simulations to determine how deformation and dislocation mechanisms in BCC alloys can be beneficially altered by tuning their elemental composition. 

FUNDING: Army Research Laboratory (leveraged)

Minerals located within the earth's crust are often in-contact with water at high temepratures and pressures. Because of such interactions, water molecules have a profound impact on the lattice structure of minerals. For example, water incorporation with alpha-quartz breaks Si-O-Si bonds and cause fracture.  Understanding such fracture mechanims are crucial, because they inform how mineral deposits can be harvested for extracting critical metals. Our group focuses on understanding the atomistic basis of fracture when minerals are in close contact with water under harsh conditions.

FUNDING: In collaboration with Alex Rinehart in the Department of Earth and Environmental Sciences at New Mexico Tech