Ideal adsorbed solution theory (IAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform IAST calculations for an arbitrary number of components. pyIAST supports several common analytical models to characterize the pure-component isotherms from experimental or simulated data. Alternatively, pyIAST can use numerical quadrature to compute the spreading pressure for IAST calculations by interpolating the pure-component isotherm data.

Cory M. Simon

Berend Smit

Maciej Haranczyk

Computer Physics Communications

CPC 的重点是当代计算方法和技术及其实施，其有效性通常由作者在物理学中的实质性问题的背景下证明。在此设置中，CPC 发布了两种类型的论文。物理学中的计算机程序 (CPIP) 这些论文描述了重要的计算机程序，这些计算机程序将被存档在 MENDELEY 数据存储库中的 CPC 程序库中。提交的软件必须由经批准的开源许可证覆盖。特别鼓励论文和相关的计算机程序解决当前软件无法解决的当代物理学问题。计算物理论文（CP）这些是研究论文，但不限于以下跨计算物理学和相关学科。数学和数值方法和算法；计算模型，包括与实验设计、控制和分析相关的模型；和代数计算。每个通常都包括软件实现和性能细节。理想情况下，软件实现应可通过 GITHUB、ZENODO 或机构存储库获得。此外，有关高级计算机体系结构和专用计算机对物理科学计算的影响的研究论文以及与，可以考虑物理科学。

The focus of Computer Physics Communications is on contemporary computational methods and techniques and their implementation, which are typically validated in the context of significant problems in physics. In this context, Computer Physics Communications publishes two types of papers: Computer Program Papers (CPIP), which describe important computer programs that will be archived in the CPC program library within the MENDELEY data repository. Submitted software must be covered by an approved open-source license. Papers and related computer programs that address contemporary physics problems that current software cannot solve are particularly encouraged. Computational Physics Papers (CP) are research papers that cover computational physics and related disciplines, including mathematics and numerical methods, algorithms, computational models (including models related to experimental design, control, and analysis), and algebraic computations. Each typically includes software implementation and performance details. Ideally, software implementations should be available through GITHUB, ZENODO, or institutional repositories. Additionally, research papers on the impact of advanced computer architectures and dedicated computers on computational physics may also be considered.

《Computer Physics Communications》的重点是当代计算方法和技术及其实施，通常通过在物理学中的重要问题背景下进行验证。在此背景下，《Computer Physics Communications》发布两种类型的论文：计算机程序论文（CPIP），这些论文描述了重要的计算机程序，这些程序将被存档在MENDELEY数据存储库中的CPC程序库中。提交的软件必须遵循经批准的开源许可证。特别鼓励论文和相关计算机程序解决当前软件无法解决的当代物理学问题。计算物理论文（CP）是研究论文，涵盖计算物理学及相关学科，包括数学和数值方法、算法、计算模型（包括实验设计、控制和分析相关的模型）以及代数计算。每篇论文通常包括软件实现和性能细节。理想情况下，软件实现应可通过GITHUB、ZENODO或机构存储库获得。此外，关于高级计算机体系结构和专用计算机对物理科学计算影响的研究论文也会被考虑。

pyIAST: Ideal adsorbed solution theory (IAST) Python package

An open-source, user-friendly Python package, pyIAST, to perform IAST calculations for an arbitrary number of components, and supports several common analytical models to characterize the pure-component isotherms from experimental or simulated data.

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物理与天体物理	2
物理与天体物理, 物理数学物理	2
物理与天体物理, 计算机跨学科应用	3

pyIAST: Ideal adsorbed solution theory (IAST) Python package

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