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[Analysis Case] CO2 Adsorption Simulation on MOF using GCMC Method

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[Analysis Case] CO2 Adsorption Simulation on MOF using GCMC Method

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The adsorption properties of nano-porous materials such as MOF and zeolite can be predicted!

MOFs (Metal-Organic Frameworks) are attracting attention as nano-porous materials with potential applications in separation processes, catalysis, and gas storage. The combinations of MOF topology, linkers, and metal nodes are vast, and the types of synthesizable MOFs are virtually limitless. Therefore, prior screening and understanding of the structure, function, and properties are crucial for the development of new MOF materials. In this case study, we predicted the CO2 adsorption amounts for various MOFs using the GCMC (Grand Canonical Monte Carlo) method and examined the factors affecting the adsorption characteristics.

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Measurement method: Computational science, AI, data analysis Product fields: Polymer materials, environment Analysis purpose: Impurity evaluation, distribution evaluation

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[Analysis Case] CO2 Adsorption Simulation on MOF (Metal-Organic Framework) Using GCMC Method_C0734

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