Water-gas shift membrane reactor (WGS-MR) modeling and optimization in Pyomo. This repository contains scripts for reproducing results in a manuscript submitted for publication.
If you find this useful, consider citing us as: Agi DT, Abu El Hawa HW, Dowling AW, Hawley K. Techno-economic Analysis and Optimization of Water-Gas Shift Membrane Reactors for Blue Hydrogen Production. ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-9cjzc-v2 This content is a preprint and has not been peer-reviewed.
The scripts in this repository build the WGS-MR model via Pyomo and solve it using Ipopt with linear solver ma27, distributed as part of the Institute for the Design of Advanced Energy Systems Process Systems Engineering Framework (IDAES PSE). See this knowledge article on how to install idaes: IDAES Installation.
The content of this repository is highlighted below:
membrane_reactor_v2: model library containing functions to create and initialize the WGS-MR model and some helper functions for sensitivity analysis and visualization.
input: contains input data used to make plots
- blending_data.csv: levelized cost of hydrogen (LCOH) as a function of feedstock blend.
- cost_contribution.csv: percentage contribution of various factors to LCOH.
- seperation_data.csv: LCOH as a function of feed utilization efficiency.
- tea_summary_data.json: LCOH and feed utilization efficiency data.
- tornado_data.json: LCOH data for 5% perturbations in seven factors.
output: containing folder to save figures generated from running the codes in this repository
effect-of-temperature-on-conversion: plot of the effect of temperature on the performance of a hypothetical WGS-MR with thermally isolated reaction chamber and membrane (Fig. 6 in manuscript).
GHSV-temperature-tensitivity-contours: make contour plots for WGS-MR performance as a function of GHSV and reactor temperature (Figs. 7 and S5).
pressure_and_sweep_sensitivities: a) plot CO conversion and H2 recovery as functions of feed pressure at various reactor temperatures (Fig. 5) b) plot CO conversion and H2 recovery as functions of sweep-to-feed ratio at various reactor temperatures (Fig. S4).
simulations_all_data: simulate WGS-MR, inspect simulation results, visualize retentate (or permeate) side concentration profiles (Figs. 4 & S3).
staged-reactor-optimization: optimize a staged-temperature WGS-MR (Figs. S6 & S7).
tea_plots: make technoeconomic analysis result plots using imported data (Figs. 8, 9, 10, & S8)
README: this file.
WGSMR_data_PCI-H2A: model input based on bench-scale WGS-MR laboratory data and industrial-relevant operating conditions (Table 3 in associated paper).