The osmotic framework adsorbed solution theory: predicting mixture coadsorption in flexible nanoporous materials

Literature Information

Publication Date 2010-07-26
DOI 10.1039/C003434G
Impact Factor 3.676
Authors

François-Xavier Coudert


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Abstract

Predictive analytical methods are crucial tools in the design of adsorptive gas separation processes. While they are widely used for rigid nanoporous solids, there is a lack of flexible materials, including the very topical and promising dynamic metal–organic frameworks (MOFs), which display such eye-catching phenomena as gate opening and breathing. We present here the osmotic framework adsorbed solution theory (OFAST), which predicts the evolution of structural transitions and selectivity upon adsorption of fluid mixtures in flexible nanoporous solids, using as a sole input experimental pure component isotherms.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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