Monte Carlo modeling of adsorption in effective Hamiltonians for MOFs
Metal-Organic Frameworks (MOFs) have emerged as premier candidates for carbon dioxide (CO2) separation due to their tunable porosity, high surface areas, and chemical functionalities. Despite those capabilities, the presence of water vapor, which is a common byproduct of combustion of hydrocarbons, limits the capabilities of using MOFs to capture CO2. In this project, we will investigate the capabilities of metal-organic frameworks (MOFs) to adsorb common combustion byproducts following a top-down Physics-inspired approach. Here we will map the problem of CO2 and H2O adsorption in MOFs into a classical many-body physics model, and numerically compute its properties using Monte Carlo techniques.
In this project students will learn Statistical Mechanics and Monte Carlo techniques to compute the phase diagram of the proposed model and investigate the adsorption competition between CO2 and H2O. In particular, we will calculate the equations of state for such model and reveal the relevant mechanisms for the adsorption of hydrocarbon combustion byproducts in MOFs.
Note: There is no representative publication, as this is a new direction for my research group. Interested students are encouraged to reach out with questions.
Essay prompt: Please write a short essay stating:
- Why you are interested in the project and relevant course work you have taken.
- Your programming experience with Python/Julia.
- How many credits you want to do.
- Include reference I can contact.
Depending on performance during the semester, there is a possibility of extending the research position into the summer (paid position).
The QMBSG is composed of motivated students to work on projects in the field of computational physics to solve Classical and Quantum Many-Body (MB) Physics problems. MB physics aims to understand the collective behavior of a large number of interacting particles. These interactions can create entirely new kinds of matter and display behaviors that you’d never see with just one particle. Our work spans a wide range of areas of research in Physics, such as quantum simulation with utlracold atoms, quantum sensing with optically pumped magnetometers, statistical mechanics of aerogel mixtures, magnetic and superconducting behavior in condensed matter systems.