Here, we seek to demonstrate the types of materials we study all while giving real examples of how our atomistic simulations:
enable experimentalists to focus experiments,
drive industry to develop new and disruptive innovations before the competition,
lead to new fundamental scientific insights and, self-consistently, more accurate models.
Our work is focused on modeling the adsorption of polar molecules, specifically with the focus to develop accurate first-principles force fields for gas molecules, such as CO2. These force fields can then be used to screen for zeolite materials with the requested industrial performance specs.
MOFs are an extremely diverse set of nanoporous materials allow for a rich set of computational studies. As a broad overview, a section of our group investigates the adsorption and kinetic separation of various gases with these materials. We have group members collaborating with experimentalists to develop a fundamental understanding of acid gas interactions with various MOFs, hopefully leading to the rational design of acid gas-tolerant materials with improved catalytic and separation properties. We also perform high quality computational screening of MOFs for contaminant removal, by applying DFT methods to improve the quality of MOF data and through the calculation of high accuracy atomic point charges for charged contaminants. In parallel with our work on zeolites, we have developed transferable ab initio based force fields, with both cluster and periodic models, for noble gas adsorption and diffusion in MOFs such as UiO-66, ZIF-8, and HKUST-1 (CuBTC). In line with commitment to providing industrial solutions, we also assist in finding MOFs suitable for the upgrading of effluent streams from the oxidative coupling of methane (OMC) process.
Porous organic cages come either in solid or liquid form.
Our most current work is focused on developing a theoretical understanding of the behavior of van der Waals layered ferroic materials, a fascinating class materials exhibiting spontaneous dipoles, magnetization, and strain upon phase transitions.