Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8

Physics & Astronomy

• gaseous diffusion 100%
• rare gases 72%
• flexibility 70%
• molecular dynamics 56%
• krypton 32%
• simulation 29%
• field theory (physics) 21%
• xenon 21%
• atoms 14%
• argon 11%
• diffusion coefficient 5%
• trends 5%
• geometry 3%
• metals 3%
• interactions 2%

Engineering & Materials Science

• Diffusion in gases 97%
• Inert gases 93%
• Molecular dynamics 87%
• Krypton 42%
• Computer simulation 42%
• Atoms 26%
• Xenon 26%
• Argon 14%
• Metal-Organic Frameworks 10%
• Geometry 3%

Chemical Compounds

• Noble Gas Atom 83%
• Flexibility 62%
• Molecular Dynamics 57%
• Simulation 49%
• Diffusion 48%
• Force 14%
• Krypton Atom 13%
• Xenon Atom 11%
• Cage Effect 10%
• Steric Effect 7%
• Metal Organic Framework 6%
• Diffusion Coefficient 6%