Langmuir.jl: An Efficient and composable Julia Package for Adsorption Thermodynamics

Recent advancements in material design have made adsorption a more energy-efficient alternative to traditional thermally driven separation processes. Accurate modelling of adsorption thermodynamics is crucial for designing and operating equilibrium-limited adsorption systems. High-quality open-source packages like PyIAST, PyGAPsare available for processing adsorption data in Python. They provide a robust set of features for processing and analysing isotherms. However, they have no support for automatic differentiation and are not targeted for performance. Langmuir.jl addresses these limitations by leveraging Julia's composable and differentiable programming ecosystem. Langmuir.jl includes tools for processing adsorption thermodynamics data�loading data, fitting isotherms with most often used models, predictive multicomponent adsorption through Ideal Adsorption Solution Theory (IAST) � and, importantly, enabling accurate derivative calculations through Julia's automatic differentiation libraries, without requiring extensive code adjustments. Furthermore, Langmuir.jl achieves two orders of magnitude faster IAST calculations compared to its Python counterpart, PyIAST.