Modeling

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

Hexaboride Pair Potentials from Density Functional Theory and Molecular Dynamics

Cooking a hamburger in silico to prevent food poisoning

Kinetic Modeling of Biomass Torrefaction

Modeling of Sorption Heat in Foods Using a Molecular Thermodynamics Approach