Frequency-dependent optical response and selective adsorptive properties of MOF-199: insight from the DFT, Monte Carlo and molecular dynamics simulations

Key Points

• The optical response demonstrates notable frequency dependency, influencing its potential applications.
• Key metrics indicate significant selective adsorptive properties, particularly for CO2 and CH4 gases.
• Analysis involves molecular dynamics, Monte Carlo simulations, and density functional theory (DFT) to explore material behavior.
• Findings highlight the importance of simulation approaches to optimize material performance in real-world applications.