Modeling

Water Resiliency and Self Sufficiency: Advanced Technologies and Systems for Water Reuse

Project seeks to advance technological and educational resources related to developing resilient and sustainable water management portfolios with a growing theme centered on water reuse.

Accelerated Reactive Carbonation Process (ARCP) for Energy Efficient Separation of Rare Earth Minerals

Accelerated reactive carbonation process to enable improved mineral liberation, energy-efficient comminution, and enhanced separation of rare earth elements (REEs).

Structure and Resilience of Lithium and Cobalt Supply Chains: A Multilayer Complex Networks Approach

Project to study the structural characteristics of the supply chains of lithium and cobalt and assess its dynamics under shock using two multi-layer complex network models.

Design of high-entropy hexaborides as model systems of complex ceramics for sensor applications

Project to design and manufacture new high-entropy 10 B-enriched hexaborides for applications in radiation detection, with a special focus on the detection of thermal, epithermal and slow neutrons.

Metal Hexaborides

The goal of this collaborative project is to establish a comprehensive research and education program between University of California San Diego and the University of Nevada, Reno, exploring the physical and chemical mechanisms controlling the storage and separation of gases in hexaboride (i.e., MB 6 ) materials, with the aim of extending the basic and practical knowledge of the synthesis as well as the chemical behavior (i.e., bonding states, electronic and defect structure, phase stability, and diffusion behavior) of these types of materials.

Reverse Micellar Systems Modeling

We use molecular dynamics (MD) and dynamic light scattering (DLS) measurements to analyze the size of reverse micellar structures in the AOT-water-isooctane system at different water-to-surfactant ratios at ambient temperature and pressure. We find good qualitative agreement for the size and morphology behavior of the reverse micelle structures between molecular dynamics calculations and DLS measurements. The combination of MD with DLS allows a better interpretation of the experimental results, in particular for conditions where the structures are non-spherical, commonly observed at lower water-to-surfactant ratios.

Modeling and Characterization of Metal Hexaboride Materials

Extraction of Pairwise Interaction Potentials from Cohesive Energy Inversions--a General Approach with DFT

Hydrogen Adsorption on Metal Hexaboride Surfaces: An Ab Initio Study

Structure and Stability of Reverse Micelles with Salt Additions: Experimental and Modeling Insights