Study on the Ways to Improve the CO2-H2O Displacement Efficiency in Heterogeneous Porous Media by Lattice Boltzmann Simulation.

To improve the efficiency of CO2 geological sequestration, it is of great significance to in-depth study the physical mechanism of the immiscible CO2-water displacement process, where the influential factors can be divided into fluid-fluid and fluid-solid interactions and porous media characteristics. Based on the previous studies of the interfacial tension (capillary number) and viscosity ratio factors, we conduct a thorough study about the effects of fluid-solid interaction (i.e., wettability) and porous media characteristics (i.e., porosity and non-uniformity of granule size) on the two-phase displacement process by constructing porous media with various structural parameters and using a multiphase lattice Boltzmann method. The displacement efficiency of CO2 is evaluated by the breakthrough time characterizing the displacement speed and the quasi-steady state saturation representing the displacement amount. It is shown that the breakthrough time of CO2 becomes longer, but the quasi-steady state saturation increases markedly with the increase in CO2 wettability with the surface, demonstrating an overall improvement of the displacement efficiency. Furthermore, the breakthrough time of CO2 shortens and the saturation increases significantly with increasing porosity, granule size, and non-uniformity, showing the improvement of the displacement efficiency. Therefore, enhancing the wettability of CO2 with the surface and selecting reservoirs with greater porosity, larger granule size, and non-uniformity can all contribute to the efficiency improvement of CO2 geological sequestration.

Molecular Vises for Precisely Positioning Ligands near Catalytic Metal Centers in Metal-Organic Frameworks.

We report the construction of a molecular vise by pairing a tritopic phenylphosphorus(III) linker and a monotopic linker in opposite positions within a metal-organic framework. The angle between these linkers at metal sites is fixed upon changing the functionality in the monotopic linker, while the distance between them is precisely tuned. This distance within the molecular vise is accurately measured by 1H-31P solid-state nuclear magnetic resonance spectroscopy. This unveils the impact of the distance on catalytic performance without interference from electrostatic effects or changes in the angle of the ligand, which is unprecedented in classic organometallic complexes.

Metal-organic frameworks for precise inclusion of single-stranded DNA and transfection in immune cells.

Effective transfection of genetic molecules such as DNA usually relies on vectors that can reversibly uptake and release these molecules, and protect them from digestion by nuclease. Non-viral vectors meeting these requirements are rare due to the lack of specific interactions with DNA. Here, we design a series of four isoreticular metal-organic frameworks (Ni-IRMOF-74-II to -V) with progressively tuned pore size from 2.2 to 4.2 nm to precisely include single-stranded DNA (ssDNA, 11-53 nt), and to achieve reversible interaction between MOFs and ssDNA. The entire nucleic acid chain is completely confined inside the pores providing excellent protection, and the geometric distribution of the confined ssDNA is visualized by X-ray diffraction. Two MOFs in this series exhibit excellent transfection efficiency in mammalian immune cells, 92% in the primary mouse immune cells (CD4+ T cell) and 30% in human immune cells (THP-1 cell), unrivaled by the commercialized agents (Lipo and Neofect).