Adsorption and Diffusion Properties of Functionalized MOFs for CO2 Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation.

The capture of carbon dioxide (CO2) from fuel gases is a significant method to solve the global warming problem. Metal-organic frameworks (MOFs) are considered to be promising porous materials and have shown great potential for CO2 adsorption and separation applications. However, the adsorption and diffusion mechanisms of CO2 in functionalized MOFs from the perspective of binding energies are still not clear. Actually, the adsorption and diffusion mechanisms can be revealed more intuitively by the binding energies of CO2 with the functionalized MOFs. In this work, a combination of molecular dynamics simulation and density functional theory calculation was performed to study CO2 adsorption and diffusion mechanisms in five different functionalized isoreticular MOFs (IRMOF-1 through -5), considering the influence of functionalized linkers on the adsorption capacity of functionalized MOFs. The results show that the CO2 uptake is determined by two elements: the binding energy and porosity of MOFs. The porosity of the MOFs plays a dominant role in IRMOF-5, resulting in the lowest level of CO2 uptake. The potential of mean force (PMF) of CO2 is strongest at the CO2/functionalized MOFs interface, which is consistent with the maximum CO2 density distribution at the interface. IRMOF-3 with the functionalized linker -NH2 shows the highest CO2 uptake due to the higher porosity and binding energy. Although IRMOF-5 with the functionalized linker -OC5H11 exhibits the lowest diffusivity of CO2 and the highest binding energy, it shows the lowest CO2 uptake. Accordingly, among the five simulated functionalized MOFs, IRMOF-3 is an excellent CO2 adsorbent and IRMOF-5 can be used to separate CO2 from other gases, which will be helpful for the designing of CO2 capture devices. This work will contribute to the design and screening of materials for CO2 adsorption and separation in practical applications.

A Study of Manufacturing Processes of Composite Form-Stable Phase Change Materials Based on Ca(NO3)2-NaNO3 and Expanded Graphite.

The fabrication of form-stable phase change materials (FS-PCMs) usually involves four manufacturing processes: mixing, immersion, stabilization, and sintering. In each process, the operation parameters could affect the performance of the fabricated PCM composite. To gain an efficient and low-cost method for large-scale production of the molten salts/expanded graphite (EG) composite FS-PCMs, the effects of different operating parameters were investigated, including the stirring speed, evaporation temperature, melt-impregnation, cold-pressing pressure, and sintering temperature on the densification, microstructure, and thermophysical properties of the composite FS-PCMs. It was found that the microstructure, the morphology and durability, and the thermophysical properties such as thermal conductivity and specific heat enthalpy depended highly on the operating parameters. The following optimal operating parameters of the Ca(NO3)2-NaNO3/EG composite FS-PCMs are suggested: the stirring speed of 20 rpm, the evaporation temperature of 98 °C, the melt-impregnation temperature of 280 °C, the cold-pressing pressure of 8 MPa, and the sintering temperature of 300 °C. The results of the present work can provide valuable insights for the large-scale production of the composite FS-PCMs.