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Theoretical Study on Adsorption of Halogenated Benzenes on Montmorillonites Modified With M(I)/M(II) Cations.

J Comput Chem

January 2025

Institute of Soil Science and Soil Conservation, Research Centre for BioSystems, Land Use and Nutrition (iFZ), Justus Liebig University Giessen, Giessen, Germany.

Halogenated benzenes (HBs) are hydrophobic organic chemicals belonging to persistent organic pollutants. Owing to their persistence, they represent a serious problem in environmental contamination, specifically of soils and sediments. One of the most important physical processes determining the fate of HBs in soils is adsorption to main soil components such as soil organic matter and soil minerals.

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In the typical ionothermal synthesis of crystalline carbon nitride (CCN), alkali metal halides are usually used in large amounts. Here, we report a new method for synthesizing poly (heptazine imide) (PHI) using only a trace amount of NaF, which is 20 times less than the amount of NaCl typically required to achieve the PHI structure. Different from the prevailing view that salts function primarily as templates and chelating agents during polymerization, our research revealed the unique role that NaF plays in the polymerization of PHI.

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Electrolytic manganese residue (EMR) is a solid waste generated during the production of electrolytic manganese metal through wet metallurgy, accumulating in large quantities and causing significant environment pollution. Due to its high sulfate content, EMR can be utilized to prepare supersulfate cement when combined with Ground Granulated Blast furnace Slag (GGBS). In this process, GGBS serves as the primary raw material, EMR acts as the sulfate activator, and CaO powder, along with trace amounts of cement, functions as the alkali activator.

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To investigate the influence of alkali metal compounds in different forms on the sintering mineralization process of iron ore, the basic sintering characteristics of iron ore with alkali metal contents ranging from 0 to 4% were measured using the micro-sintering method, and the influence mechanism was analyzed using thermodynamic analysis and first-principles calculations. The results showed that (1) the addition of KCl/NaCl increased the lowest assimilation temperature (LAT) and the index of liquid-phase fluidity (ILF), while that of KCO/NaCO decreased the LAT but increased the ILF of iron ore. (2) The pores formed by the volatilization of KCl/NaCl suppressed the diffusion of Fe and Ca, which inhibited the formation of silico-ferrite of calcium and aluminum (SFCA).

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