Awesome list of open source / freely available tools that help treat, understand, disseminate or simulate adsorption and adsorption-based processes in porous materials.
What it does NOT contain:
- Proprietary / closed source programs or datasets
- Databases of structures of adsorbent materials
- General atomistic simulation software and related tools
- Stuff that you know and use but have not yet added here!
Go ahead and submit a PR if you found something interesting!
Disclaimer: I am the main maintainer of the pyGAPS package.
- Free resources for learning about adsorption
- Adsorption data standardization
- Databases of adsorption data
- Adsorption data treatment and material characterization
- Multicomponent adsorption
- Process design
- Adsorption-specific molecular simulation
- Interfaces with adsorption devices
- Interactive Module from University of Colorado Boulder: excellent resource containing videos of annotated lecture slides, simple equilibrium simulations and multiple choice questions.
- Adsorption Information Format: A universal file format for gas adsorption experiments, similar to a crystallographic CIF file.
- NIST ISODB: A centralized database of pure and multicomponent adsorption isotherms from experimental published data.
- Bison 20: A collection of multicomponent adsorption isotherms. Some has been integrated in the NIST ISODB.
- MOFX-DB: An online computational database for pure and multicomponent adsorption in MOFs and zeolites.
- pyGAPS: General purpose adsorption data treatment, characterization and isotherm fitting, including specific surface area, pore size distributions, isosteric enthalpy, isotherm model fitting and more.
- pyGAPS-gui: Graphical user interface for pyGAPS, offering interactive simple-to-use access to all its functionality.
- BETSI-gui: BET Surface Identification, an interactive graphical program for determining BET area using a statistical multiple region fit approach in combination with the Rouquerol criteria.
- BEaTmap: BET surface area analysis from adsorption data implementing the Rouquerol criteria and offering useful visualisations. An interactive Web App version exists allowing for easy use.
- SESAMI, a script to estimate surface areas of porous materials using either/both the BET and excess sorption work model and later extended with machine learned (ML) estimations of monolayers as SESAMI ML. One may find the interfaces from the Kulik group useful for the web and for a GUI.
- Micromeritics-provided various adsorption calculations and other support tools for their instruments.
- pyPUC: pyPUC (Python Porosity Uptake Correlator) determines the optimum pore size range of some type of material for gas uptake in a pressure range. The calculation uses experimental data and a brute force first principles calculation.
- pyIAST: predicts mixed-gas adsorption isotherms in a nanoporous material from pure-component gas adsorption isotherms using the Ideal Adsorbed Solution Theory (IAST).
- pyGAPS and pyGAPS-gui: integrate functionality of pyIAST and alongside providing other IAST functions, like selectivity vs. pressure and bulk to adsorbed fractional composition graphs.
- IASTpp: graphical software written in C++ for Ideal Adsorbed Solution Theory Calculations.
- MPTA: Numerical implementation of the Multicomponent Potential Theory of Adsorption in Python
- MCIAST: A numerical code on breakthrough curve modelling for multicomponent gas mixtures based on Ideal Adsorption Theory.
- GraphIAST: Graphical User Interface Software for the pyIAST Ideal Adsorption Solution Theory code.
- RUPTURA: Command-line simulation package to fit pure component isotherms, then compute breakthrough curves and IAST mixture predictions.
- CADET: A modular, fast, and accurate simulation framework for (column) liquid chromatography breakthrough curves.
- MAPLE (Machine-assisted Adsorption Process Learner and Emulator) and PANACHE (Physics-based artificial neural network framework for adsorption and chromatography emulation), two neural network based codes that assist in simulating adsorption processes with and without requiring isotherm parameters.
- RASPA: Classical molecular simulation code, particularly geared towards simulating adsorption and diffusion in nanoporous materials.
- PorousMaterials.jl A pure-Julia package for classical molecular modeling of adsorption in porous crystals.
- NuMAT 3flex driver: a python package for interfacing with the Micromeritics 3Flex.