kentoabeywardane/h2o2-combustion-reactors

Projects to model the catalytic combustion of a hydrogen-oxygen system flowing through a 1D plug flow reactor and a 2D rectangular reactor.

👋 Hi, I'm Kento Abeywardane

I'm a Chemical Engineering and Computing PhD student at MIT currently in the Coley Research Group working on 3D ligand-based generative drug design.

Previously, I graduated with a Master's in Data-Enabled Computational Engineering and Sciences (DECES) and a Bachelor's in Chemical Engineering at Brown University where I worked in the Goldsmith Lab for Chemical Kinetics. My master's thesis was a culmination of my undergraduate DFT and coupled cluster work with PFOA and GenX compounds where I developed a package ($\texttt{autoCBH}$) that automatically computes accurate heats of formation for large molecules by utilizing the error-cancelling connectivity-based hierarchy (CBH) method. In the Ault Fluids Lab I worked on non-equillibrium MD simulations to investigate diffusiophoresis of proteins and how that may impact transport, stability, and function.

• 🌱 My technical interests:

  • Deep Learning with a focus in 3D and equivariance
  • Quantum Chemistry Software
  • Molecular Dynamics and Mechanics

• 📫 Reach me at: [email protected]

Connect with me:

---

Here are some projects that I've worked on:

$\texttt{autoCBH}$: Automated Connectivity-Based Hierarchy (CBH) Schema Generation and ∆Hf Calculation

Physics-Informed Neural Networks (PINNs) to predict parameters of a Glucose-Insulin interaction ODE model (SBINNs)

Protein Diffusiophoresis with Molecular Dynamics

Generation of Diverse Image Data Using Style Transfer (Deep Learning) to Debias Melanoma Classification Models

2D Flow Through Reactor with Catalytic Chemistry

COVID-19: Modeling In-Host Viral and Innate Immune System Dynamics

Steam Table Calculator

---

Languages and Tools: