PyChemEngg is a python-based framework to promote problem solving and critical thinking in chemical engineering.
A Python package for styrene reactor simulation
Kinetics-Constrained Neural Ordinary Differential Equations (KCNODE) that can be trained even with small data
Physics-based microkinetic and surrogate modeling framework linking periodic DFT energetics to regime-dependent catalytic performance, apparent activation energy, and extrapolation-aware rate control analysis.
Compilation of material for chemical engineering IIT KGP
Engineering research in process systems engineering through modelling, simulation, technical investigation, and validation.
Reproducible Fischer–Tropsch product-distribution and ASF analysis
Interactive chemical reaction engineering simulator — define custom multi-species kinetics and watch Batch, CSTR and PFR reactors solve them live in 3D. A TypeScript port of a MATLAB App Designer app.
Modular MATLAB toolbox for chemical thermodynamics, non-ideal VLE (UNIFAC & Virial), petroleum refining, reaction kinetics, and unit operations.
Unit-aware reaction metrics and QC for catalytic reactor and GC data.
Python-based reactor performance analysis tool for computing conversion, estimating reaction rates, comparing reactor operating scenarios, and generating engineering visualizations from synthetic kinetic datasets.
Open-source chemical reactor digital twin for batch, CSTR, and PFR simulation, calibration, validation, uncertainty, sensitivity, and constrained optimization.
Reaction-Diffusion Kinetics — MATLAB animated simulation of HCl diffusion into NaOH with Fick's law (CHE213, IITK)
Numerical sensitivity analysis of thermal runaway, pressure-drop effects, and oxygen model-form effects in a model o-xylene packed-bed reactor.
Chemical engineering R&D project for reaction modelling, thermodynamic analysis, DWSIM simulation, validation, and optimization of biomass gasification for syngas production.
Pyomo-based framework for mechanistic modeling and dynamic optimization of enzymatic cascades immobilized in porous particles, featuring reaction-diffusion modeling, enzyme deactivation kinetics, and flexible spatial immobilization distributions.
Vendor-neutral catalytic reactor gas-feed planning with MFC constraints.
Cheatsheet for graduate level course Reaction Engineering
Rachel Gaines' academic portfolio / website
Explicit transport-limitation screening for heterogeneous catalytic kinetics
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