Controlled fusion energy is considered to be one kind of sustainable energy source with clean and green properties. The fusion process requires a large number of lithium isotopes, but the naturally stable lithium isotopes 6 Li and 7 Li cannot be directly applied to the fusion process and must be further enriched. In this paper, a system for the separation of lithium isotopes by extraction was investigated, which mainly consists of bromobenzene-15-crown-5 and ionic liquids. The effects of ionic liquids, lithium salts, crown ether concentration, and temperature on the separation performance of lithium isotopes were explored. It was found that 6 Li was enriched in the organic phase and the single-stage separation factor reached 1.032. It was proved by the temperature experiment that the exchange of lithium isotopes was a spontaneous and exothermic process. The complexation ratio of crown ether and lithium ions was 1:1. The optimized complexation model and the interaction of crown ether and lithium ions were calculated by DFT and Multiwfn. Lithium ions were weakly bonded to the crown ether and strongly bonded to the water molecule as demonstrated by the non-bonded interactions and Mayer bond order of Li-O. Meanwhile, the mechanism of lithium isotope separation with crown ether was clarified by mutual verification of experiment and theoretical calculations.
Previous researches investigated the adsorption properties and mechanism of clay minerals on antibiotic pharmaceuticals and personal care products (PPCPs) via batch adsorption experiments and X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR) characterization, but many PPCPs exhibit different ionization states under different pH conditions; the research on the microscopic mechanism of different ionized PPCPs species adsorbed by clay minerals is very scarce. In this work, as a typical PPCPs contaminant, the common tetracycline (TC) was chosen as the study target; the adsorption micro mechanism of montmorillonite (MMT) on different TC species in aqueous solution was explored in details. Especially outstanding, for the first time, with the help of Multiwfn wavefunction program, quantitative analysis of molecular surface analysis and basin analysis were applied to quantitatively investigate the electrostatic interaction between MMT and different TC species, the possible positions of lone pair electrons. Independent gradient model (IGM) analysis and Hirshfeld surface analysis including local surface analysis were integrated to visualize the binding sites, interaction types, and relative strength between MMT and TC +/− or TC +/2− species, which can insight into the interaction essence from the microscopic perspective at the atomic level.
危险品化学品经营许可证（带存储）