Research

The global Monoclonal Antibody market is projected to reach around USD 500 billion by 2030. These therapeutic biomacromolecules require a better method to purify them than the current column chromatography method, which is limited in its capacity and high media cost. Our research project aims to develop a more efficient method that utilizes the self-assembly behavior of peptide amphiphiles for the selective capture and precipitation of monoclonal antibodies. To achieve this, I am utilizing both all-atom and coarse-grained molecular dynamics simulations to understand better the self-assembly process, protein-ligand binding, and phase separation. I am also utilizing docking and free energy calculations. My work is guiding our collaborators' experimental efforts and answering difficult questions in soft matter physics. 

Polyelectrolytes are charged polymers found in biology as DNA/RNA, etc. Scientists can also synthesize them for applications in energy, nanofluidic systems, lubrications, etc. My works were some of the pioneering works using all-atom molecular dynamics simulations to understand interactions among polyelectrolytes, ions, waters, and their combined effort to modify energy generation, flow modifications, etc. Most notably, I discovered that nanochannel grafted polyelectrolytes could introduce overscreening-like behavior, which can be used to control electroosmotic flow direction by changing electric field strength (with changing electric field direction). The Department of Energy acknowledges my research by awarding a grant for future research on this topic (currently benefiting junior graduate students in my former PhD lab). 

The behavior of liquids in a nanoconfinement created by a nanotube or nanochannel is critical as they are central in energy harvesting, sensing, and nanofluidics. I explored the energy dissipation of a fluid-coupled carbon nanotube resonator. I found that fluid density inside carbon nanotubes can control energy dissipation by transitioning to a solid like strcuture in higher density. My work also sheds light on how two dissimilar liquids interact in a nanochannel, which can be critical in harvesting one liquid from a mixture of liquids. 

I used continuum, atomistic simulations, and theory to understand the fracture mechanism of nano and micro-scale materials.  I showed that InP nanowires show brittle failure under tensile loading using molecular dynamics simulations. What is interesting is that, depending on the temperature, the cleavage plane for brittle failure changes. I found the relations with temperature, electrostatic interaction, and applied loading direction for this surprising behavior. I have also studied how the stress intensity factor changes when adding circular or elliptical holes in a material using finite element analysis.