pyGAPS

pyGAPS processes adsorption isotherm data and computes adsorption-derived material properties for adsorption-based material characterization.

Key Features:

• High-Throughput Data Processing: Processes volumetric and gravimetric adsorption isotherm data for rapid analysis.
• Comprehensive Characterization Methods: Implements BET (Brunauer–Emmett–Teller) and Langmuir surface area calculations; t and α plots; pore size distribution models including BJH (Barrett-Joyner-Halenda), Dollimore-Heal, Horvath-Kawazoe, and DFT/NLDFT kernel fitting; isosteric heat of adsorption calculations; Ideal Adsorbed Solution Theory (IAST) for mixture adsorption; and isotherm modeling.
• Data Import and Storage: Supports import and storage of data in Excel, CSV, JSON, and SQLite formats.

Scientific Applications:

• Material Characterization: Determines specific surface area, pore size distribution, and surface energetics from adsorption isotherms.
• Predictive Modeling: Predicts mixture adsorption behavior using isotherm modeling and IAST for applications such as gas separation.

Methodology:

pyGAPS employs a range of computational techniques to analyze adsorption data, including routine characterizations and complex dataset processing as demonstrated for materials such as UiO-66(Zr) and commercial carbon (Takeda 5A).