My Research Projects.
1. Heterogeneous Crystal Nucleation Behavior on Patterned Surfaces
Crystal nucleation stands as a pivotal phenomenon in numerous natural and industrial processes. Its profound implications extend to high-end industries, including semiconductors, solar cells, and aviation, where the understanding alongside the manipulation of heterogeneous crystal nucleation is of utmost importance as it is at the heart of the production of single crystalline materials. The time and length scales at which nucleation proceeds are too small to capture using most experimental techniques, presenting a challenge to experimental investigations of nucleation. As such, computer simulations are utilized to unveil the molecular details of the nucleation process. Historically, classical nucleation theory (CNT) has been used extensively to describe the physics of both homogeneous nucleation and heterogeneous nucleation. Despite its success, its validity or lack thereof under different circumstances is still debated.
In this work, we use molecular simulations and advanced path sampling techniques to probe heterogeneous nucleation of the Lennard-Jones (LJ) crystal on different uniform and patterned surfaces. To rigorously assess the applicability of CNT, we first compute heterogeneous nucleation rates using the jumpy forward flux sampling algorithm and examine their dependence on temperature. We also assess the stability of the FCC and HCP crystals next to each surface by conducting conventional MD simulations of FCC and HCP crystals at its vicinity and characterizing the extent of pre-melting. Finally, we also analyze crystalline nuclei along the nucleation pathway and find them to change shape upon enlargement, directly contradicting one of the core assumptions of CNT that crystalline nuclei are spherical caps with fixed contact angles. Overall, our findings underscore the nuances and intricacies of applying CNT to probe the kinetics of heterogeneous nucleation.
2. Sensitivity of Nucleation Kinetics to Details of Interatomic Potentials
3. Homogenous Crystal Nucleation Dependence on Solution Activity
Past Research Projects.
- Graduate Research (August – December 2020)
Yale University
Computational studies (Molecular Dynamics using LAMMPS) on heterogeneous crystal nucleation of the Lennard Jones system under shear. - Graduate Research (August – December 2020)
Yale University
Developing of a mathematical model to study the filtration of aerosol drops from a gas stream: optimization of capture efficiency in terms of pressure drop. - REU Summer Research Program (June – August 2018)
Czech Academy of Sciences, Czech Republic
Conducted structural and functional analysis of yeast K+ translocation systems using molecular dynamics simulations and YASARA software. - Undergraduate Research (August 2017 – May 2019)
University of Connecticut, Storrs, CT
Characterized nanoparticle formulations and developed screening methods using Zetasizer and Flow Cytometry. - REU Summer Research Program (June – August 2017)
Princeton University, Princeton, NJ
Investigated the use of nanocarriers for encapsulating hydrophobic actives and documented findings in a scientific report/poster.
@fernsulantay 