Fig. 2: MD simulations of the CH4, O2, H2O2, and water diffusion within the pores of MOF membrane.
a Mass density profiles of CH4 in gas-solid and liquid-solid systems along the gas diffusion (gas-solid system) or water flow (liquid-solid system) direction under 160 ps simulation. In the gas-solid system, gas-phase CH4, O2, and water were continuously introduced across the MOF (NH2-UiO-66) membrane. In the liquid-solid system, liquid water containing dissolved CH4 and O2 molecules flowed through the MOF membrane. b Mass density profiles of O2 in gas-solid and liquid-solid systems along the gas diffusion (gas-solid system) or water flow (liquid-solid system) direction under 160 ps simulation. Two-dimensional mass density distribution maps of the H2O2 molecules under different simulation times for the liquid-solid system (c), as well as the gas-solid systems at ambient (d) and elevated (e) temperatures. Several hydrogen peroxide molecules are placed near the Zr-O nodes inside the MOF pores to simulate the in situ generated H2O2. Snapshots of the water molecule distribution in the gas-solid system at ambient (f) and elevated (g) temperatures under 40 and 199 ps simulation. Water molecules are highlighted as yellow sticks.
