Scroll: one particle cloud, seven projects, each shape drawn from its own data

Li-ion cathodes screenedDegradation Screening Index, Spearman ρ = 0.76 on 11 experimental cathodes; ChemRxiv preprint, under revision at PCCPCathodeAI →

0 mV

training RMSE on my own LMO cell datathree fitted DFN parameters; the unseen 2C voltage predicted within 17 mV; the 2C loss split 74 / 17 / 6 %LMO rate model →

0.0 %

wafer non-uniformity, down from 179.6 %root-caused as mass-transfer limited, fixed at the inlet, 14-run central composite design, Gaussian-process surrogateCVD reactor →

0.00 kcal/mol

per ion, [OMIM]⁺ bound at the nanotube wallall-atom NAMD, four imidazolium ionic liquids in a (15,15) tube; Structural Chemistry 2024Ionic liquids at CNT walls →

0.00 %

simulated ZnSe/CdTe efficiency, Cs₂BiAgI₆ ETLten electron-transport layers and nine contacts in a six-parameter design of experiments; two granted design registrationsSCAPS-1D cell →

0.00 W/m·K

cascade threshold in through-layer conductivity20-cell 4680 pack on COMSOL's validated propagation model; twelve one-hour studies; adiabatic stress test4680 pack →

0.00 s

saturating pulse on the patterned wafer, from 0.35 s blanketsupply rule within 25 % over AR 20–100; checked against measured ALD on 940 m² of powderALD chamber-to-feature model →

MS Chemical & Biomolecular Engineering · University of Pennsylvania · May 2027

Energy materials and process engineering, with models that survive being re-run.

Batteries and semiconductor processing. Designed experiments, capability statistics, and every number regenerated from raw data before it is believed. Seven projects, each with a live 3D page and an audit trail from claim to script. The particles behind this text are those seven projects' own data.

See the projects Get in touch

2,774Li-ion cathodes screenedCathodeAI · PCCP, under revision 26 mVPyBaMM fit on my own LMO datablind 2C within 17 mV 180 → 3.3 %CVD wafer non-uniformityCOMSOL, DOE, surrogate, Cpk −8.75kcal/mol/ion at the CNT wallMD · Structural Chemistry 2024 27.99 %simulated ZnSe/CdTe cellSCAPS-1D · two design registrations 1.0 → 1.25W/m·K cascade threshold4680 pack · COMSOL, 12 studies 0.35 → 14 sALD pulse, blanket vs 3D-NAND waferOpenFOAM · rule within 25 %

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Projects

One verified number per project. The rest is on the live page.

Every repository carries a docs/CLAIMS.md that traces each number on its README to the script and data file that produce it, a one-command reproduce script, and a page built with three.js from the project's own data. The thumbnails below are live: the same data as the hero, drag to orbit.

14 sfrom 0.35 s on a blanket wafer; 56× wall area

ALD chamber-to-feature model (OpenFOAM)

A 300 mm showerhead ALD chamber in OpenFOAM in which every wafer face runs its own feature-scale model of a 100 nm hole at aspect ratio 100, two-way coupled to the gas through a C++ boundary condition. The TMA pulse that saturates a blanket wafer, 0.35 s, leaves the 3D-NAND-like wafer with 56× the wall area 40.7× under-dosed; it saturates at 14.05 s, and a one-line supply rule, t_pulse = 1.2 (1 + A_wall/A_wafer) N₀/(U c₀), holds within 25 % over aspect ratios 20 to 100 and a 20× range of TMA feed. The 1D hole model sits within 3 to 11 % of a converged ballistic reference (Argonne's Machball and the repository's own 3D voxel Monte Carlo solver, which agree within 2 %) and fits published PillarHall profiles; the rule puts a measured fluidized-bed ALD run on 940 m² of silica gel at 1.12× the supply limit. A 25-run central composite design (JMP response surface, R² 0.993) with Gaussian-process surrogates in MATLAB and scikit-learn (LOO R² 0.999) spans 51 to 97 % precursor utilization and finds a 12 % precursor saving per wafer at the same pulse time.

OpenFOAMC++ boundary conditionsJMPMATLABscikit-learn

Live page →Repository

ρ = 0.76on 11 experimental cathodes, p = 0.007

CathodeAI: structure-aware cathode screening

2,774 Materials Project electrodes through an eight-layer funnel. A three-descriptor Degradation Screening Index outranks volume strain alone (0.55) and the metal-identity heuristic it replaces, and puts 10 of 11 experimentally characterised cathodes on the correct side of the durable split. Sole author; ChemRxiv preprint, manuscript under revision at Phys. Chem. Chem. Phys.

Pythonpymatgenscikit-learnSHAP

Live page →Repository

26 mVtraining RMSE, three fitted parameters

LiMn₂O₄ half cell: PyBaMM rate model on my own data

Commercial LMO cells cycled on a Bio-Logic VMP-300, CV 0.1 to 0.3 mV/s and C/10 to 2C. A DFN model fitted on C/5 and C/2 only predicts the unseen 2C voltage within 17 mV and six CV peaks within 80 mV, then splits the 2C loss 74 / 17 / 6 % between ohmic, charge-transfer and diffusion terms. 58 automated tests.

PyBaMMSciPypytest

Live page →Repository

3.3 %from 179.6 %, 14-run CCD at 0.07 m/s

CVD reactor uniformity in COMSOL

300 mm showerhead reactor, 2D axisymmetric. The starved deposit was root-caused as mass-transfer limited (Da above 10) and fixed at the inlet: 10 to 150 mm gives 6.1 %. Gaussian-process surrogate with leave-one-out R² 0.944, 10,000-draw Monte Carlo on MFC and thermocouple tolerances, 3D model with asymmetric exhaust at 5.9 %.

COMSOLDOEGaussian processMonte Carlo

Live page →Repository

−8.75kcal mol⁻¹ per ion, [OMIM]⁺ at the wall

Ionic liquids at carbon nanotube walls

All-atom NAMD simulations of four imidazolium [BF₄] ionic liquids in a (15,15) nanotube: chain length sets orientation, binding and mobility. Co-author, Structural Chemistry 35, 1743–1753 (2024). The repository ships the 19,260-atom minimised structure the page renders.

NAMDOPLS-AAVMD

Live page →Repository

27.99 %simulated, Cs₂BiAgI₆ ETL, Ni contact

ZnSe/CdTe thin-film cell in SCAPS-1D

Ten electron-transport layers and nine back-contact metals in a six-parameter DOE; V_OC 1.21 V, J_SC 25.96 mA cm⁻², FF 89.3 %. Spiral panel architecture with 17.9 % more active area: two granted Indian design registrations, one utility application under review. Best Poster Award, 61st Annual Convention of Chemists.

SCAPS-1Ddrift-diffusiondevice physics

Live page →Repository

1.0 to 1.25W m⁻¹ K⁻¹ propagation threshold

4680 thermal-runaway propagation in COMSOL

A 20-cell 5s4p pack of 4680 cells built on COMSOL's validated propagation model: 25 Ah and 110 kJ per cell, 80 °C trigger. Twelve transient one-hour studies over base cooling from 0 to 2,000 W m⁻² K⁻¹ locate a sharp threshold in through-layer (radial) conductivity between 1.0 and 1.25 W m⁻¹ K⁻¹, show the threshold is a property of the cell rather than the cooling, and identify internal conduction as the controlling resistance. Reduced-order model and tested scaling analysis in the repository.

COMSOL Battery Design Modulereduced-order modelpytest

Live page →Repository

Toolkit

Modelling, measurement and the statistics that connect them.

OpenFOAM · C++ boundary conditionsCOMSOL Multiphysics · Battery Design ModulePyBaMMJMP · DOE and response surfacesPython · NumPy · pandas · scikit-learn · SciPy · SHAPDFT · Quantum ESPRESSOSCAPS-1DNAMD · VMDDOE · SPC · Cpk · Monte Carlo tolerance analysisAspen HYSYSMATLAB · LaTeX · Linux · HPCBio-Logic VMP-300 · CV · GCD

Chemical process intern, Lubrikote Specialities (2025)DOE and SPC on a die-casting release-agent line; high-temperature formulation, SOPs, KPI dashboards.

Process engineering intern, Lupin, GMP API plant (2023)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 under ISO 22000, ISO 9000 and HACCP.

Ongoing research, Rappé group (University of Pennsylvania)Berry-phase spontaneous polarization of MHy₂PbBr₄ computed at 5.6 µC cm⁻², within the 4.6 to 5.8 µC cm⁻² experimental range (DFT, Quantum ESPRESSO, collaboration with Oak Ridge CNMS).

Education and serviceUniversity of Pennsylvania, MS Chemical and Biomolecular Engineering, 2025 to 2027, GPA 3.45/4.0; Deputy Director to the President of GAPSA, Penn's graduate student government, which represents more than 12,000 students · Vellore Institute of Technology, B.Tech Chemical Engineering, 2021 to 2025, GPA 3.88/4.0.

Publications, patents, awards

Structural Chemistry 35, 1743–1753 (2024)Biswas R., Banerjee P., Kavathekar S. S., "Molecular dynamics studies on interfacial interactions between imidazolium-based ionic liquids and carbon nanotubes". doi 10.1007/s11224-024-02323-3

ChemRxiv preprint; under revision at Phys. Chem. Chem. Phys. (2026)Kavathekar S., CathodeAI: structure-aware degradation screening of lithium-ion cathodes. doi 10.26434/chemrxiv.15010709/v1

Design registrations, 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 application on the fabrication method under review.

Best Poster Award61st Annual Convention of Chemists (ACC 2024), Indian Chemical Society.