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This study reports the application of hydrated lime for the effective adsorption of the heavy mercury metal from the aqueous phase solutions. Initially, hydrated lime was subjected to structural characterization and thermal stability analysis. The FT-IR spectrum analysis revealed that the existence of the O–H bonds as a confirmation of hydrated lime formation. Subsequently, the XRD powder-based analysis demonstrated that most of the hydrated lime is pure crystalline material known as Portlandite while a small amount of calcite is also present in the structure of the hydrated lime. The thermal stability analysis revealed that the hydrated lime is highly thermally stable under harsh conditions without decomposing at higher temperatures up to 500 °C. Furthermore, the hydrated lime was subjected to the selective adsorption of heavy metal mercury to investigate the potential influence of the adsorbent particle size and loading on adsorption capacity. The results demonstrated that the decrease in the adsorbent particle size leads to the improvement in the mercury adsorption attributing to the rise in specific surface area. The enhancement in the loading of the adsorbent resulted in a reduction in mercury adsorption directing to the fact that already adsorbed metal ions onto the adsorbent surface lead to hindrance for the adsorption of other ions of heavy metal. These results lead to a significant impact on modern in inventing different adsorbents with promising water treatment efficiency for more industrial applications and the related recovery of mercury. [Display omitted] • Batch experimentation for mercury removal via hydrated lime reported. • The hydrated lime characterization has been discussed. • Uptake capacity reduced with increase in loading and particle size. • Adsorption isotherms study revealed that adsorption process is appropriate. [ABSTRACT FROM AUTHOR]

• DFT and molecular dynamic studies of liver cirrhosis biomarker volatiles. • PTN_Ga@AlNNT and LMN_Ga@AlNNT possessed the highest and least energy gap. • PTN_Ga@AlNNT have the highest fraction of electronic transfer for the studied systems. • In@ AINNT have the highest stabilization energy. • Molecular dynamic show that the nanomaterials induced conformational changes. In the realm of scientific curiosity, the quest to develop groundbreaking biosensor technology and materials that cater to the urgent societal demands in healthcare, environment, food safety, and beyond has reached unprecedented heights. In this study, we delve into the captivating world of cutting-edge research, harnessing the power of density functional theory (DFT) at the B3LYP-GD3(BJ)/def2-SVP level of theory to investigate the adsorption, conductivity, reactivity, and dynamical stability of biomarker volatiles of liver cirrhosis: limonene (LMN), methanol (MTN), and pentanone (PTN) on aluminum nitride nanotube (AlNNT) and its metals doped Indium (In) and Gallium (Ga) designed surfaces. From the evolution in band gap analysis, PTN_Ga@AlNNT was noticed to have obtained least energy gap of 3.035 eV whereas, LMN_Ga@AlNNT system had the highest energy gap of 4.330 eV. The calculated fraction of electronic transfer for the studied systems were observed as thus; −2.48936, −0.798342 and −6.321428571 for LMN_Ga@AlNNT, MTN_Ga@AlNNT and PTN_Ga@AlNNT respectively. The perturbation energy analysis presents an increasing stabilization energy of Aluminum nanotube doped with Gallium (Ga) and indium (In) surface to followed the trend; In@ AINNT > Ga@ AINNT. Results from the Molecular Dynamic simulation suggest that the nanomaterials studied induced conformational changes in all six complexes during the simulation, as evidenced by the changes in energy and temperature. Also, from the UV– Vis analysis, the excited states in all three instances are single-A states, which implies they have spin quantum number S = 0. We hope this research work will contribute to the development efficient biosensor materials. [ABSTRACT FROM AUTHOR]

• DFT study for the detection and adsorption of buprofezin insecticide. • Heteroatoms doped on a Pt-coordinated graphitic carbon nitride (Pt@C 3 N 4). • Negative adsorption energies observed for interacting surfaces doped with B, N, P, S and Si. • Strong chemisorption was observed in the BPF_S_Pt@C 3 N 4 which had highest adsorption. • Heteroatom doping of Pt@C 3 N 4 materials for maintaining environmental sensing applications. As global agriculture seeks to reduce the reliance on conventional insecticides with potentially harmful effects for modern agriculture and insect-pest control practices, we improve the appeal of buprofezin as a safe and sustainable pest control option. Herein, we conducted theoretical investigations to explore the adsorption efficacy, sensibility, and reactivity of heteroatoms (B, N, P, S and Si) doped on a custom-engineered platinum-encapsulated graphitic carbon nitride (Pt@C 3 N 4) as enhanced sensor materials for the adsorption of buprofezin (BPF) insecticide within the framework of density functional theory (DFT) computation at the B3LYP-GD3BJ/def2svp level of theory. Consequently, the notable variations observed in the energy gap of the studied surfaces when interacted with buprofezin accounted for the reactivity, stability, conductivity, work function, and overall adsorption potentials of the sensor material which projects the doped surfaces as a suitable sensor material for sensing buprofezin (BPF). More so, the negative adsorption energies observed for interacting surfaces doped with B, N, P, S and Si suggest the strong propensity to trap buprofezin molecule better as a considerably strong chemisorption was observed especially in the BPF_S_Pt@C 3 N 4 which had highest adsorption of -51.355 kcal/mol. With firm conviction, this research study will be helpful and provide useful knowledge as background research for future study and experimental researchers to uncover the potentials in heteroatom doping of Pt@C 3 N 4 materials for maintaining ecological balance and environmental sensing applications. [Display omitted] [ABSTRACT FROM AUTHOR]

This study addresses the critical issue of removing copper(II) ions from water using an eco-friendly approach with natural biomaterials. Alginate, a natural polysaccharide, is employed as the primary adsorption material. The study involves the conversion of alginate into nanoparticles, and a ternary blend is prepared by mixing alginate nanoparticles with carboxymethyl cellulose and polyethylene glycol (AL-NPs/CMC/PEG). The blend's morphological and structural transformations have been comprehensively investigated using techniques such as DLS, FT-IR, XRD, TGA, and SEM. Batch experiments were conducted systematically to investigate crucial parameters, such as contact time (60–300 min), initial copper concentration (62.5 ppm–1000 ppm), solution pH (2–8), and adsorbent dosage (1–5 g). The results obtained are highly encouraging, revealing an impressive 80.9 % efficiency in the removal of copper ions. The acquired experimental data were then subjected to analysis with Langmuir and Freundlich, isotherm, as well as pseudo-first and pseudo-second-order kinetics studies. The outcomes from these isotherm and kinetics models indicated a favorable fit with the Freundlich isotherm, suggesting a strong affinity between the adsorbent and the metal ions. Furthermore, the kinetic studies revealed that the adsorption process closely adheres to pseudo-second-order kinetics, underlining the efficiency and reliability of the adsorption process. From desorption studies, 0.1 M HCl was an extremely effective eluant when compared to HNO 3 and EDTA. It could be reused three time with appreciate efficiency. The research underscores the potential for an environmentally sustainable solution to address the persistent environmental challenge posed by copper ion contamination. [Display omitted] • Impressive 388.45 mg g−1 Cu(II) adsorption capacity. • Exceptional thermal stability for heavy metal removal. • Eco-friendly and cost-effective with efficient desorption. [ABSTRACT FROM AUTHOR]

Abstract Novel smart polystyrene-poly(N -isopropylmethacrylamide-acrylic acid) [PSt@p(NIPMAM-Aac] core/shell gel particles were prepared by two step precipitation polymerization method and used as adsorbent for removal of heavy metal ions such as Pb(II), Cu(II), Cd(II) and Cr(III) from aqueous medium. The adsorption capacity of gel particles for Pb(II), Cu(II), Cd(II) and Cr(III) ions was found as 555.6, 526.3, 476.2 and 434.8 mg/g, respectively. Adsorption process was also studied under different adsorption conditions such as adsorbent dose, metal ions concentration, agitation time, pH and temperature. Adsorption isotherms study was performed for heavy metal ions removal under optimum adsorption conditions. Langmuir and Freundlich adsorption isotherms were employed to evaluate the mechanism of adsorption process. Kinetic study showed the adsorption process followed pseudo second order kinetics. Thermodynamic study enlightens the nature of adsorption process on the basis of thermodynamic parameters such as standard Gibbs energy change (ΔG°), enthalpy change (ΔH°) and entropy change (ΔS°). Fourier transform infrared (FTIR) spectroscopy was used to elucidate the characteristics of gel and metal ions loaded gel particles. pH sensitivity and size of gel particles were evaluated by dynamic light scattering (DLS) and transmission electron microscopy (TEM), respectively. Recoverability and reusability of gel particles for Pb(II) ions removal were also studied to investigate the repeated usage of our reported adsorbent for removal of pollutants from aqueous medium. Graphical abstract Unlabelled Image Highlights • Core/shell polymer particles with narrow size distribution were successfully synthesized. • Core/shell microgel particles have excellent ability to extract heavy metals from aqueous medium. • Langmuir adsorption isotherm model best interprets the metal ions adsorption process. • The adsorbent system has high stability and recoverability and can be re-used. [ABSTRACT FROM AUTHOR]