Activated carbon and their nanocomposites derived from vegetable and fruit residues for water treatment.

Water pollution remains a pressing environmental issue, with diverse pollutants such as heavy metals, pharmaceuticals, dyes, and aromatic hydrocarbon compounds posing a significant threat to clean water access. Historically, biomass-derived activated carbons (ACs) have served as effective adsorbents for water treatment, owing to their inherent porosity and expansive surface area. Nanocomposites have emerged as a means to enhance the absorption properties of ACs, surpassing conventional AC performance. Biomass-based activated carbon nanocomposites (ACNCs) hold promise due to their high surface area and cost-effectiveness. This review explores recent advancements in biomass-based ACNCs, emphasizing their remarkable adsorption efficiencies and paving the way for future research in developing efficient and affordable ACNCs. Leveraging real-time communication for ACNC applications presents a viable approach to addressing cost concerns.

Poly-NIPAM/Fe3O4/multiwalled carbon nanotube nanocomposites for kerosene removal from water.

Multiwalled carbon nanotubes (MWCNTs) were oxidized using a mixture of H2SO4 and HNO3, and the oxidized MWCNTS were decorated with magnetite (Fe3O4). Finally, poly-N-isopropyl acrylamide-co-butyl acrylate (P-NIPAM) was added to obtain P-NIPAM/Fe/MWCNT nanocomposites. The nanosorbents were characterized by various techniques, including X-ray diffraction, transmission electron microscopy, scanning electron microscopy, thermogravimetric analysis, and Brunauer-Emmett-Teller analysis. The P-NIPAM/Fe/MWCNT nanocomposites exhibited increased surface hydrophobicity. Owing to their higher adsorption capacity, their kerosene removal efficiency was 95%; by contrast, the as-prepared, oxidized, and magnetite-decorated MWCNTs had removal efficiencies of 45%, 55%, and 68%, respectively. The P-NIPAM/Fe/MWCNT nanocomposites exhibited a sorbent capacity of 8.1 g/g for kerosene removal from water. The highest kerosene removal efficiency from water was obtained at a process time of 45 min, sorbent dose of 0.005 g, solution temperature of 40 °C, and pH 3.5. The P-NIPAM/Fe/MWCNTs showed excellent stability after four cycles of kerosene removal from water followed by regeneration. The reason may be the increase in the positive charge of the polymer at pH 3.5 and the increased adsorption affinity of the adsorbent toward the kerosene contaminant. The pseudo second-order model was found to be the most suitable model for studying the kinetics of the adsorption reaction.

V2O5, CeO2 and Their MWCNTs Nanocomposites Modified for the Removal of Kerosene from Water.

In this paper, the application of multiwalled carbon nanotubes (MWCNTs) based on metal oxide nanocomposites as adsorbents for the removal of hydrocarbons such as kerosene from water was investigated. Functionalized MWCNTs were obtained by chemical oxidation using concentrated sulfuric and nitric acids. V2O5, CeO2, and V2O5:CeO2 nanocomposites were prepared using the hydrothermal method followed by deposition of these oxides over MWCNTs. Individual and mixed metal oxides, fresh MWCNTs, and metal oxide nanoparticle-doped MWCNTs using different analysis techniques were characterized. XRD, TEM, SEM, EDX, AFM, Raman, TG/DTA, and BET techniques were used to determine the structure as well as chemical and morphological properties of the newly prepared adsorbents. Fresh MWCNTs, Ce/MWCNTs, V/MWCNTs, and V:Ce/MWCNTs were applied for the removal of kerosene from a model solution of water. GC analysis indicated that high kerosene removal efficiency (85%) and adsorption capacity (4270 mg/g) after 60 min of treatment were obtained over V:Ce/MWCNTs in comparison with fresh MWCNTs, Ce/MWCNTs and V/MWCNTs. The kinetic data were analyzed using the pseudo-first order, pseudo-second order, and intra-particle diffusion rate equations.

How Substitution Combines with Non-Covalent Interactions to Modulate 1,4-Naphthoquinone and Its Derivatives Molecular Features-Multifactor Studies.

Substitution is well-known to modulate the physico-chemical properties of molecules. In this study, a combined, multifactor approach was employed to determine a plethora of substitution patterns using -Br and -O-H in 1,4-naphthoquinone and its derivatives. On the basis of classical Density Functional Theory (DFT), 25 models divided into three groups were developed. The first group contains 1,4-naphthoquinone and its derivatives substituted only by -Br. The second group consists of compounds substituted by -Br and one -O-H group. As a result of the substitution, an intramolecular hydrogen bond was formed. The third group also contains -Br as a substituent, but two -O-H groups were introduced and two intramolecular hydrogen bonds were established. The simulations were performed at the ωB97XD/6-311++G(2d,2p) level of theory. The presence of substituents influenced the electronic structure of the parent compound and its derivatives by inductive effects, but it also affected the geometry of the 2 and 3 groups, due to the intramolecular hydrogen bonding and the formation of a quasi-ring/rings. The static DFT models were applied to investigate the aromaticity changes in the fused rings based on the Harmonic Oscillator Model of Aromaticity (HOMA). The OH stretching was detected for the compounds from groups 2 and 3 and further used to find correlations with energetic parameters. The evolution of the electronic structure was analyzed using Hirshfeld atomic charges and the Substituent Active Region (cSAR) parameter. The proton reaction path was investigated to provide information on the modulation of hydrogen bridge properties by diverse substitution positions on the donor and acceptor sides. Subsequently, Car-Parrinello Molecular Dynamics (CPMD) was carried out in the double-bridged systems (group 3) to assess the cooperative effects in double -O-H-substituted systems. It was determined that the -O-H influence on the core of the molecule is more significant than that of -Br, but the latter has a major impact on the bridge dynamics. The competitive or synergic effect of two -Br substituents was found to depend on the coupling between the intramolecular hydrogen bridges. Thus, the novel mechanism of a secondary (cooperative) substituent effect was established in the double-bridged systems via DFT and CPMD results comparison, consisting of a mediation of the bromine substitutions' influence by the cooperative proton transfer events in the hydrogen bridges.

Naphthazarin Derivatives in the Light of Intra- and Intermolecular Forces.

Our long-term investigations have been devoted the characterization of intramolecular hydrogen bonds in cyclic compounds. Our previous work covers naphthazarin, the parent compound of two systems discussed in the current work: 2,3-dimethylnaphthazarin (1) and 2,3-dimethoxy-6-methylnaphthazarin (2). Intramolecular hydrogen bonds and substituent effects in these compounds were analyzed on the basis of Density Functional Theory (DFT), Møller-Plesset second-order perturbation theory (MP2), Coupled Clusters with Singles and Doubles (CCSD) and Car-Parrinello Molecular Dynamics (CPMD). The simulations were carried out in the gas and crystalline phases. The nuclear quantum effects were incorporated a posteriori using the snapshots taken from ab initio trajectories. Further, they were used to solve a vibrational Schrödinger equation. The proton reaction path was studied using B3LYP, ωB97XD and PBE functionals with a 6-311++G(2d,2p) basis set. Two energy minima (deep and shallow) were found, indicating that the proton transfer phenomena could occur in the electronic ground state. Next, the electronic structure and topology were examined in the molecular and proton transferred (PT) forms. The Atoms In Molecules (AIM) theory was employed for this purpose. It was found that the hydrogen bond is stronger in the proton transferred (PT) forms. In order to estimate the dimers' stabilization and forces responsible for it, the Symmetry-Adapted Perturbation Theory (SAPT) was applied. The energy decomposition revealed that dispersion is the primary factor stabilizing the dimeric forms and crystal structure of both compounds. The CPMD results showed that the proton transfer phenomena occurred in both studied compounds, as well as in both phases. In the case of compound 2, the proton transfer events are more frequent in the solid state, indicating an influence of the environmental effects on the bridged proton dynamics. Finally, the vibrational signatures were computed for both compounds using the CPMD trajectories. The Fourier transformation of the autocorrelation function of atomic velocity was applied to obtain the power spectra. The IR spectra show very broad absorption regions between 700 cm-1-1700 cm-1 and 2300 cm-1-3400 cm-1 in the gas phase and 600 cm-1-1800 cm-1 and 2200 cm-1-3400 cm-1 in the solid state for compound 1. The absorption regions for compound 2 were found as follows: 700 cm-1-1700 cm-1 and 2300 cm-1-3300 cm-1 for the gas phase and one broad absorption region in the solid state between 700 cm-1 and 3100 cm-1. The obtained spectroscopic features confirmed a strong mobility of the bridged protons. The inclusion of nuclear quantum effects showed a stronger delocalization of the bridged protons.

Graphite films/carbon fiber fabric/ polyurethane composites with ultrahigh in-plane thermal conductivity and enhanced mechanical properties.

Thermally conductive composites have attracted great attention in virtue of their crucial role in thermal management. In this work, laminated composites were prepared by laying graphite films (GF) and carbon fiber fabrics (CF) in a certain order, then penetrating thermoplastic polyurethane (TPU), finally hot-pressing. In order to enhance the inter-layer strength, the graphite films were perforated with arrays of 1 mm holes in diameter which have intervals of 4 mm and permit the seeping of liquid TPU through them. The in-plane thermal conductivity (TC) of composite reaches 242 W m-1 K-1 with the loading of 25 vol% GF and 60 vol% CF, which is 1210 times that of pure TPU. The great improvement of TC is ascribed to the thermal conductive pathways formed by continuous GF with ultrahigh TC. The addition of CF enhances markedly the mechanical properties of composites. Bending strength and modulus of composites are 5.56 and 17.09 times that of pure TPU, respectively. The proposed design and manufacture method are facile and effective to obtain polymeric composites simultaneously with high TC and good mechanical properties.

Nontronite and intercalated nontronite as effective and cheap absorbers of electromagnetic radiation.

The paper presents the thermal, structural and dielectric properties of natural nontronite and nontronite intercalated with DMSO, ethylene glycol and formamide. These materials were tested for the electromagnetic wave absorption ability. It was shown that nontronite and its intercalates were better absorbers than the materials previously obtained from kaolinite and halloysite.