Role of Solvent Polarity on Dispersion Quality and Stability of Functionalized Carbon Nanotubes

Dispersion of carbon nanotubes (CNT) in solvents and/or polymers is essential to reach the full potential of the CNTs in nanocomposite materials. Dispersion of CNTs is especially challenging due to the van-der-Waals attraction forces between the CNTs, which let them tend to re-bundle and/or re-aggregate. This paper presents a brief analysis of the quality and stability of functionalized multiwalled carbon nanotubes (fMWCNT) dispersion on polar solvents. A comparative study of functionalized CNT dispersion in water, methyl, and alcohol-based organic solvents has been carried out and the dispersion has been characterized by UV-VIS spectroscopy, electrochemical characterization such as cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). Visual analysis of the dispersion has been investigated for up to 14 days to assess the dispersion’s stability. Based on the material characterization, it was observed that the degree of affinity fMWCNT with -COOH group highly depends on the polarity of the solvent, where the higher the polarity, the better the interaction of fMWCNT with solvents.

Molecular Dynamic (MD) Simulations of Organic Modified Montmorillonite

This study complements the knowledge about organobentonites, which are intended to be new binders in foundry technology. In the developed materials, acrylic polymers act as mineral modifying compounds. Modification of montmorillonite in bentonite was carried out in order to obtain a composite containing a polymer as a lustrous carbon precursor. The polymer undergoes thermal degradation during the casting process, which results in the formation of this specific carbon form, ensuring the appropriate quality of the casting surface without negative environmental impact. The present paper reports the results of computational simulation studies (LAMMPS software) aimed at broadening the knowledge of interactions of organic molecules in the form of acrylic acid and acrylate anions (from sodium acrylate) near the montmorillonite surface, which is a simplified model of bentonite/acrylic polymer systems. It has been proven that the –COOH group promotes the adsorption of acrylic acid (AA) to the mineral surface, while acrylate ions tend to be unpredictably scattered, which may be related to the electrostatic repulsion between anions and negatively charged clay surfaces. The simulation results are consistent with the results of structural tests carried out for actual organobentonites. It has been proven that the polymer mainly adsorbs on the mineral surface, although it also partially intercalates into the interlayer spaces of the montmorillonite. This comprehensive research approach is innovative in the engineering of foundry materials. Computer simulation methods have not been used in the production of new binding materials in molding sand technology so far.

Decoding the Structure of Non-Proteinogenic Amino Acids: The Rotational Spectrum of Jet-Cooled Laser-Ablated Thioproline

The broadband rotational spectrum of jet-cooled laser-ablated thioproline was recorded. Two conformers of this system were observed and identified with the help of DFT and ab initio computations by comparison of the observed and calculated rotational constants and 14N quadrupole coupling constants as well as the predicted energies compared to the observed relative populations. These conformers showed a mixed bent/twisted arrangement of the five-membered ring similar to that of the related compound thiazolidine with the N–H bond in axial configuration. The most stable form had the COOH group in an equatorial position on the same side of the ring as N-H. The arrangement of the C=O group close to the N-H bond led to a weak interaction between them (classified as type I) characterized by a noncovalent interaction analysis. The second form had a trans-COOH arrangement showing a type II O–H···N hydrogen bond. In thioproline, the stability of conformers of type I and type II was reversed with respect to proline. We show how the conformation of the ring depends on the function associated with the endocyclic N atom when comparing the structures of isolated thioproline with its zwitterion observed in condensed phases and with peptide forms.

Adsorption of Pb(II) from Aqueous Solutions onto Humic Acid Modified by Urea-Formaldehyde: Effect of pH, Ionic Strength, Contact Time, and Initial Concentration

Humic acid (HA) and urea-formaldehyde (UF) have been frequently reported as heavy metal adsorbents. However, the literature has never written HA modification by UF to improve the adsorbent’s performance. In this study, a new adsorbent of humic acid-urea formaldehyde (HA-UF) was synthesized. The reaction of the conducted the formation of HA-UF –COOH group of HA with the –NH2 group of UF was evidenced by decreasing total acidity from 549.26 cmol/kg (in HA) to 349.30 cmol/kg (in HA-UF). The success of HA-UF formation was characterized by attenuated total reflection-infrared (ATR-IR), energy dispersive X-Ray (EDX), and X-ray diffraction (XRD). The high stability of HA-UF was shown by 96.8% remaining in solid form at pH 12.4. Adsorption behavior of Pb(II) onto HA-UF was influenced by the ionic strength and pH, which were mainly driven by the ion exchange mechanism (EDR = 9.75 kJ/mol). The higher ionic strength will affect decreasing adsorbed Pb(II) at the optimum pH of 5.5. The effect of initial Pb(II) concentration (isotherm) shows that the data fitted well with the Langmuir-b isotherm model indicated the monolayer adsorption of Pb(II) onto homogenous surfaces of the HA-UF with the adsorption capacity of 2.26 × 10–4 mol/g (which is higher than its original HA of 1.12 × 10–4 mol/g). The Ho (pseudo-second-order) kinetics model represented the effect of contact time (kinetics) was represented by the Ho kinetics model. The synthesized adsorbent is also reusable, with 88.59% of adsorption capacity remaining in the fifth recycle run. Therefore, the adsorbent of HA-UF is suggested to be a promising candidate for adsorption applications.

Surface adsorption and survival of SARS-CoV-2 on frozen meat

The first case of a severe acute respiratory syndrome caused by coronavirus-2 was reported in December 2019 in China. The disease spread globally quickly, causing the 2019–2021 COVID-19 pandemic. The meat industry became concerned over the possibility of transmitting the virus in the slaughterhouse environment. The level of air exchange strongly affects the distribution of SARS-CoV-2 aerosols within the slaughterhouses. The adsorption of the SARS-CoV-2 virus on the surface of the frozen meat is dictated mainly by the interplay of electrostatic forces between the virion and tissue (pH) and environmental conditions (temperature and humidity) in the vicinity of adsorption micro-location. Suppose the virus contaminates the meat surface, whereby pH is 5.5 or less. In that case, it firmly adsorbs due to bonds established by protonated amine group and a hydrogen bond between the COOH group of the viral protein and oxygen in hydroxyl groups present on meat surfaces. The meat surface, coated with a thin water film, interacts with the SARS-CoV-2 virions by establishing strong hydrogen bonds. Although there is no proof of COVID-19 contraction by food consumption, the strong surface adsorption and ability of SARS-CoV-2 to survive meat freezing indicate a potential risk of virus transmission by meat.

DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO2 Nanoparticle

Raman spectroscopy is an important method for studying the configuration of Ru bipyridyl dyes on TiO2. We studied the [Ru(II)(4,4′-COOH-2,2′-bpy)2(NCS)2)] dye (N3) adsorbed on a (TiO2)5 nanoparticle using Density Functional Theory, DFT, to optimize the geometry of the complex and to simulate normal Raman scattering, NRS, for the isolated N3 and the N3–(TiO2)5 complex. Two configurations of N3 are found on the surface both anchored with a carboxylate bridging bidentate linkage but one with the two NCS ligands directed away from the surface and one with one NSC tilted away and the other NCS interacting with the surface. Both configurations also had another –COOH group hydrogen bonded to a Ti-O dangling bond. These configurations can be distinguished from each other by Raman bands at 2104 and 2165 cm−1. The former configuration has more intense Normal Raman Scattering, NRS, on TiO2 surfaces and was studied with Time-Dependent Density Functional Theory, TD-DFT, frequency-dependent Raman simulations. Pre-resonance Raman spectra were simulated for a Metal to Ligand Charge Transfer, MLCT, excited state and for a long-distance CT transition from N3 directly to (TiO2)5. Enhancement factors for the MLCT and long-distance CT processes are around 1 × 103 and 2 × 102, respectively. A Herzberg–Teller intensity borrowing mechanism is implicated in the latter and provides a possible mechanism for the photo-injection of electrons to titania surfaces.

The Study of pH Effects on Phase Transition of Multi-Stimuli Responsive P(NiPAAm-co-AAc) Hydrogel Using 2D-COS

The temperature and mechanism of phase transition of poly(N-isopropylacrylamide-co-acrylic acid) [P(NiPAAm-co-AAc)], which is one of the multi-stimuli responsive polymers, were investigated at various pHs using infrared (IR) spectroscopy, two-dimensional (2D) gradient mapping, and two-dimensional correlation spectroscopy (2D-COS). The determined phase transition temperature of P(NiPAAm-co-AAc) at pH 4, 3, and 2 based on 2D gradient mapping and principal component analysis (PCA) showed that it decreases with decreasing pH, because COOH group in AAc changes with variation of pH. The results of 2D-COS analysis indicated that the phase transition mechanism of P(NiPAAm-co-AAc) hydrogel at pH4 is different from that at pH2 due to the effect of COOH group of AAc.

Isolation, Characterization and Application of Humin From Sumatran Peat Soils as Adsorbent for Naphtol Blue Black and Indigosol Blue Dyes

Isolation, characterization and application of humin as adsorbent for naphtol blue black (NBB) and indigosol blue (IB) dyes has been carried out. Humin application in this study aims to obtain the optimum pH conditions and kinetics model for adsorption NBB and IB dyes onto humin. Humin was isolated from peat soils originating from Riau, Sumatra. The isolation method used was the alkaline extraction method and the characterization of humin using FTIR spectrophotometer. The total acidity, carboxylic groups and –OH phenolic groups of humin were determined quantitatively using the acid-base titration method. FTIR characterization indicated the presence of an –OH group which was indicated by the appearance of absorption at a wavelength of 3425.3 cm-1 and a stretching vibration of C=O from the –COOH group at a wavelength of 1705 cm-1. The quantitative calculation of the total acidity value, the content of the carboxylic group and the -OH group phenolics of humin were 508.47 cmol kg-1, 289.42 cmol kg-1 and 219.05 cmol kg-1, respectively. The optimum pH conditions for adsorption NBB and IB onto humin occurred at pH 5 and pH 2, respectively. The adsorption kinetics model of NBB and IB on humin followed the Ho kinetics model.

Bactericidal Properties of Rod-, Peanut-, and Star-Shaped Gold Nanoparticles Coated with Ceragenin CSA-131 against Multidrug-Resistant Bacterial Strains

Background: The ever-growing number of infections caused by multidrug-resistant (MDR) bacterial strains requires an increased effort to develop new antibiotics. Herein, we demonstrate that a new class of gold nanoparticles (Au NPs), defined by shape and conjugated with ceragenin CSA-131 (cationic steroid antimicrobial), display strong bactericidal activity against intractable superbugs. Methods: For the purpose of research, we developed nanosystems with rod- (AuR NPs@CSA-131), peanut-(AuP NPs@CSA-131) and star-shaped (AuS NPs@CSA-131) metal cores. Those nanosystems were evaluated against bacterial strains representing various groups of MDR (multidrug-resistant) Gram-positive (MRSA, MRSE, and MLSb) and Gram-negative (ESBL, AmpC, and CR) pathogens. Assessment of MICs (minimum inhibitory concentrations)/MBCs (minimum bactericidal concentrations) and killing assays were performed as a measure of their antibacterial activity. In addition to a comprehensive analysis of bacterial responses involving the generation of ROS (reactive oxygen species), plasma membrane permeabilization and depolarization, as well as the release of protein content, were performed to investigate the molecular mechanisms of action of the nanosystems. Finally, their hemocompatibility was assessed by a hemolysis assay. Results: All of the tested nanosystems exerted potent bactericidal activity in a manner resulting in the generation of ROS, followed by damage of the bacterial membranes and the leakage of intracellular content. Notably, the killing action occurred with all of the bacterial strains evaluated, including those known to be drug resistant, and at concentrations that did not impact the growth of host cells. Conclusions: Conjugation of CSA-131 with Au NPs by covalent bond between the COOH group from MHDA and NH3 from CSA-131 potentiates the antimicrobial activity of this ceragenin if compared to its action alone. Results validate the development of AuR NPs@CSA-131, AuP NPs@CSA-131, and AuS NPs@CSA-131 as potential novel nanoantibiotics that might effectively eradicate MDR bacteria.