Dr. Akshay Malik

I am a dedicated Postdoctoral Research Associate with expertise in computational and theoretical chemistry. My research focuses on designing and optimizing Drude polarizable force fields for ions and nanomaterials, enabling accurate modeling of polarization effects that are often overlooked in classical simulations. These customized models are advancing our understanding of battery electrolytes, molecular separations, and nanoscale interactions—bridging molecular-level insights with real-world energy and chemical engineering applications. Our work integrates quantum mechanics (QM), molecular dynamics (MD), machine learning (ML), and AI-driven methods to develop predictive, scalable computational tools.

Before joining KU, I worked as a Postdoctoral Research Associate at Colorado State University, specializing in the computational modeling of nanostructured polymeric materials. I developed Python-based software for polymer self-consistent field calculations and implemented high-performance dissipative particle dynamics (DPD) simulations on GPUs using HOOMD-blue. A major accomplishment was creating an automated workflow that integrates HOOMD-blue, LAMMPS, and in-house tools to streamline molecular simulations, enabling efficient and reproducible studies of block copolymer self-assembly.

Previously, as a Hirschfelder Postdoctoral Fellow at the University of Wisconsin–Madison, I applied multiscale simulations and enhanced sampling methods to investigate lithium-ion extraction, demonstrating how polymerized extractants can significantly improve separation efficiency.

My doctoral research at IIT Delhi centered on the structure and dynamics of deep eutectic solvents (DESs) and hydrophobic DESs, where I used AIMD and classical MD to uncover fundamental solute–solvent interactions and dynamic heterogeneity.

I am passionate about developing computational methods, force fields, and automated workflows to accelerate scientific discovery, and I am always eager to connect and collaborate with other KU-WISE people on innovative research at the intersection of chemistry, materials, and energy technologies.