I build physics-based and data-driven models of energy materials and processes, then check them the way a fab or a cell line would.
Designed experiments · capability statistics · every number re-run from raw data before it is believed.
Batteries, semiconductor processing, thin-film photovoltaics, first-principles materials.
| 2,774 Li-ion electrodes screened, structure-resolved |
180 % → 3.3 % CVD within-wafer non-uniformity |
ρ = 0.76 durability index vs 11 experimental cathodes |
27.99 % simulated PCE, lead-free ETL on ZnSe/CdTe |
1 + 1 + 3 paper · manuscript under revision · patents |
CathodeAI · manuscript under revision, Phys. Chem. Chem. Phys.
Structure-aware screening of 2,774 Materials Project Li insertion electrodes. A transparent Degradation Screening Index ranks the durability of 11 experimental cathodes better than the metal-identity heuristic it replaces (Spearman 0.76 vs 0.55), and polymorph-resolved data show one composition spanning three durability classes. Includes an honest negative result on ML for energy density. Every figure regenerates from cached data.
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CVD Reactor Uniformity · COMSOL Multiphysics 6.4
Diagnosed a mass-transfer-limited APCVD reactor and redesigned the inlet for a 300 mm wafer: non-uniformity 180 % → 3.3 %, coverage 17 % → 92 %. A 14-run central composite design shows inlet velocity and wafer temperature are decoupled; a Gaussian-process surrogate (LOO R² 0.94) propagates sourced MFC and thermocouple tolerances into a process-capability estimate. 3D model with asymmetric exhaust included.
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ZnSe/CdTe Solar Cell Optimisation · SCAPS-1D · Best Poster, ACC 2024
Ten electron-transport layers and nine back-contact metals screened in a lead-free FTO/ZnSe/CdTe/ETL/Ni stack; Cs₂BiAgI₆ with Ni reaches a simulated 27.99 %. Layer-thickness and temperature sweeps, Schottky-barrier explanation of the contact series, and every figure regenerated from the raw SCAPS exports. Two granted design patents on the panel geometry.
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Ionic Liquids at Carbon Nanotube Interfaces · Structural Chemistry, 2024
All-atom MD of four imidazolium ionic liquids in a (15,15) nanotube. Cation chain length controls orientation, binding (to −8.75 kcal mol⁻¹ per ion) and ion mobility; [EMIM][BF₄] is the best conductor at 0.005 S m⁻¹. Peer-reviewed and published with Springer Nature.
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| Project | Status | What it shows | |
|---|---|---|---|
| 🔥 | Thermal-runaway propagation in a tabless 4680 pack | being written up | Coupled electrochemical-thermal FEM of a 20-cell pack (231 domains) with event-triggered failure; a propagation threshold in axial conductivity near 1 to 1.25 W m⁻¹ K⁻¹ separates tabbed from tabless behaviour, and the envelope over cooling coefficient 0 to 2000 W m⁻² K⁻¹ is mapped. COMSOL Battery Design Module. |
| ⚛️ | Hybrid perovskite ferroelectrics (Rappé Lab, with Oak Ridge National Laboratory) | ongoing, unpublished | First-principles DFT (Quantum ESPRESSO, NERSC) on methylhydrazinium lead halides; Berry-phase polarisation of 5.6 µC cm⁻² within the experimental range; halide defect formation and migration. |
- Re-run before believing. When two referees questioned CathodeAI, I re-ran the whole pipeline from cached data, found the original submission's errors myself, disclosed them and rebuilt the paper around what survived.
- Treat a model like a process. The CVD project is not a pretty flow field: it is a designed experiment, a surrogate, a tolerance stack-up and a capability number, with every one of the 13 modelling choices sourced or declared.
- Report negatives. The ML model that adds nothing beyond V × C × ρ is in the paper. The efficiency that is a ceiling, not a forecast, is labelled as one.
- Li-ion cell electrochemistry (UPenn MSE 5550): cyclic voltammetry and galvanostatic cycling of commercial LiMn₂O₄ coin cells on a Bio-Logic VMP-300, C/10 to 2C, rate capability and capacity retention.
- Chemical process intern, Lubrikote Specialities (2025): DOE and SPC on a die-casting release-agent line, 12 % less downtime and 10 % less material waste; high-temperature formulation, SOPs, KPI dashboards.
- Process engineering intern, Lupin (GMP API plant, 2023): 600 kL/day zero-liquid-discharge water reclamation, solvent-recovery distillation, HAZOP and permit-to-work audits.
- Quality assurance intern, Britannia Industries (2023): raw-material and in-process analytics on a 433,000 t/yr line; ISO 22000, ISO 9000, HACCP.
| Process and yield | DOE (CCD, factorial), SPC, Cpk, Monte Carlo tolerance analysis, FMEA, root-cause and failure analysis, SOP authoring |
| Battery | cell testing, CV, GCD, rate capability, degradation and cycle-life analysis, cathode screening, thermal-runaway and pack-safety modelling |
| Semiconductor and devices | device physics, CMOS and MOSFET operation, CVD transport and kinetics, thin-film device simulation, cleanroom and nanofabrication coursework |
| Modelling | COMSOL Multiphysics (Battery Design Module), SCAPS-1D, Quantum ESPRESSO, VESTA, NAMD, Aspen HYSYS, DFT, MD, FEM, Gaussian-process surrogates |
| Software | Python (NumPy, pandas, scikit-learn, SHAP, matplotlib, SciPy), MATLAB, LaTeX, Linux, NERSC HPC job scheduling, Fusion 360, AutoCAD |
| Standards | GMP, HAZOP, ISO 22000, ISO 9000, HACCP |
- Biswas R., Banerjee P., Kavathekar S. S., "Molecular dynamics studies on interfacial interactions between imidazolium-based ionic liquids and carbon nanotubes", Structural Chemistry 35, 1743–1753 (2024). 10.1007/s11224-024-02323-3
- Kavathekar S., "Beyond heuristics: structure-aware screening reveals the limits of composition-based cathode design", under revision at Phys. Chem. Chem. Phys. (2026).
- Design patents (Government of India, co-inventor): Detachable Spiral Solar Panel, 434427-001 (granted Oct 2024); Dual-Layer Detachable Spiral Solar Panel, 459195-001 (granted May 2025); utility patent on the fabrication method under review.
- Best Poster Presentation Award, 61st Annual Convention of Chemists (ACC 2024), Indian Chemical Society.
University of Pennsylvania, MS Chemical and Biomolecular Engineering, 2025 to 2027 · Deputy Director to the President, Graduate and Professional Student Assembly (12,000+ students) · TA for Wharton MGMT 4020 and SEAS MEAM 2030 Vellore Institute of Technology, B.Tech Chemical Engineering, 2021 to 2025, GPA 3.88/4.0