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
Open-source chemical reactor digital twin for batch, CSTR, and PFR simulation, calibration, validation, uncertainty, sensitivity, and constrained optimization.
Engineering research in process systems engineering through modelling, simulation, technical investigation, and validation.
Reproducible Fischer–Tropsch product-distribution and ASF analysis
Modular MATLAB toolbox for chemical thermodynamics, non-ideal VLE (UNIFAC & Virial), petroleum refining, reaction kinetics, and unit operations.
Python-based reactor performance analysis tool for computing conversion, estimating reaction rates, comparing reactor operating scenarios, and generating engineering visualizations from synthetic kinetic datasets.
Unit-aware reaction metrics and QC for catalytic reactor and GC data.
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.
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.
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.
Chemical engineering R&D project for reaction modelling, thermodynamic analysis, DWSIM simulation, validation, and optimization of biomass gasification for syngas production.
Cheatsheet for graduate level course Reaction Engineering
Rachel Gaines' academic portfolio / website
Vendor-neutral catalytic reactor gas-feed planning with MFC constraints.
Explicit transport-limitation screening for heterogeneous catalytic kinetics
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