Naphthalene, as one of the representative polycyclic aromatic hydrocarbons, widely exists in contaminated sites and is a potential threat to human health due to its high mobility in soil. The interaction between naphthalene and clay minerals is of great significance to the environmental behavior of naphthalene and the design of remediation technology. In this study, montmorillonite and kaolinite were selected as representative clay minerals. Naphthalene adsorption behavior on mineral surfaces and water-wet kaolinite surfaces was investigated using molecular dynamics (MD) simulation. The interaction energy was calculated to represent the interaction between naphthalene and soil fractions, and the relative concentration and density distribution of naphthalene was analyzed to describe the distribution of naphthalene on the clay surfaces. The self-diffusion coefficient of naphthalene was obtained to represent its mobility under different water content. The electron density calculation was performed to reveal the different adsorption behavior of naphthalene on different surfaces of kaolinite. The simulation results show that montmorillonite had a stronger interaction with naphthalene due to larger electrostatic interaction energy compared to kaolinite, and naphthalene distributed more intensively on the montmorillonite surface. With regards to kaolinite, naphthalene tended to be absorbed on the alumina octahedral surface rather than the silicon tetrahedral surface due to the weak hydron bond interaction. The results indicate that water impeded the adsorption of naphthalene, and the optimal initial thickness of water film, which was 10 Å, was put forward for the application of thermal remediation technology. Furthermore, the average interaction energies between water and mineral surfaces largely depended on the water content, and the competitive adsorption between water and naphthalene only occurred under absorbed and bound water conditions. Overall, the knowledge of naphthalene–soil fractions interaction gained in this study is critical to the understanding of the environmental behavior of naphthalene and the reference for remediation technology.

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Adsorption of Naphthalene on Clay Minerals: A Molecular Dynamics Simulation Study

https://doi.org/10.1016/j.jclepro.2022.135416

Insight into core -shell microporous zinc silicate adsorbent to eliminate antibiotics in aquatic environment under the COVID-19 pandemic

Biomineralized nanoparticles for the immobilization and degradation of crude oil-contaminated soil

Coupling few-layer MXene nanosheets with NiFe layered double hydroxide as 3D composites for the efficient removal of Cr(VI) and 1-naphthol

With the increasing applications of nuclear technology, radiation protection has become very important especially for the environment and the personnel close to radiation sources. Natural clays can be used potentially for shielding the X-ray radiations. In this study, the correlation between structural parameters and radiation shielding performance of natural clay extracted from Algerian Sahara (Adrar, Reggan, and Timimoune) was investigated. Phase composition and structural parameters (lattice parameters, average crystallite size, and microstrain) were determined by the Rietveld refinements of X-ray diffraction patterns in the frame of HighScore Plus software. The obtained results showed that the studied clays are nanocrystalline (nano-clay) since the calculated crystallite size was ≈3 nm for the feldspar phase. FTIR spectra confirmed the presence of all phases already detected by XRD analysis besides Biotite (around the band at 3558 cm−1). The remaining bands corresponded to absorbed and adsorbed water (3432 cm−1 and 1629 cm−1, respectively) and atmospheric CO2 (2356 cm−1). The shielding properties (mass absorption coefficient—µ/ρ and radiative attenuation rate—RA) for (green-yellow, green, and red) clays of Adrar, (red, white, and white-red) clays of Reggan, and red clay of Timimoune at same energy level were examined. The results of clay samples were compared with each other. The obtained results indicated that the green clay of Adrar exhibited the superior radiation shielding, i.e., 99.8% and 243.4 cm2/g for radiative attenuation rate and mass absorption coefficient, respectively.

/pdf/structural-study-of-nano-clay-and-its-effectiveness-in-12uj1o55.pdf

Quanwei Song

Papers

A simple empirical model for phenanthrene adsorption on soil clay minerals