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• 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]

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]