Publications by authors named "Shubo Fei"
Molecular dynamics simulations of water adsorbed in Material Institute Lavoisier MIL-101(Cr) metal-organic frameworks are performed to analyze the kinetic properties of water molecules confined in the framework at 298.15 K and under different vapor pressures and clarify the water adsorption mechanism in MIL-101(Cr). The terahertz frequency-domain spectra (THz-FDS) of water are calculated by applying fast Fourier transform to the configurational data of water molecules.
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- Metal organic frameworks (MOFs) like LMOF-202 are being studied for their potential to effectively adsorb carbon dioxide (CO).
- The study utilized Grand Canonical Monte Carlo (GCMC) simulations to explore how different metal ions impact the CO adsorption capacity and selectivity in LMOF-202.
- By switching the metal ion from zinc (Zn) to barium (Ba), the CO capture capability of the material was enhanced by about 1.5 times, proving its viability for real-world carbon capture applications.