CO 2 adsorption-induced anisotropic mechanical response in an 8-fold interpenetrated diamondoid metal–organic framework

Key Points

• The research investigates how CO2 adsorption affects the mechanical properties of a specific metal-organic framework (MOF).
• Applied hybrid Monte Carlo and molecular dynamics simulations.
• Examined structural transitions upon CO2 adsorption.
• Focused on flexible MOF characteristics.
• CO2 adsorption leads to significant structural transitions.
• The mechanical response becomes anisotropic (direction-dependent).
• Findings suggest potential applications in gas storage and separation.