Search

Paper chromatography is a low-cost and facile analytical method traditionally used to analyze hydrophilic substances. For the application to substances with lower polarity, we prepared a stationary phase based on filter paper modified with phenyl isocyanate (PI-FP), bearing phenyl carbamate moieties for hydrophobic, π-π, and electrostatic interactions. The preparation and chromatographic methods were established by selecting papers, comparing different chemical structures, optimizing the modification procedure, investigating eluents, and quantitatively parameterizing the separation behavior based on the character of the analytes. PI-FP exhibited better separation performance than esterified FPs and enabled chromatographic analysis of various dyes with both positive and negative clogP (calculated water-octanol partition coefficient). We also demonstrated an application of this system for a preparative separation of dyes using thread-like paper modified with PI. [ABSTRACT FROM AUTHOR]

[Display omitted] • Bilayered V 2 O 5 nH 2 O xerogel constructed 2D nanopapers were synthesized. • The V 2 O 5 nH 2 O Xerogel combines oxygen defect engineering. • Oxygen defect improves Zn2+/Mg2+ insertion/extraction kinetics. Aqueous zinc ion batteries (AZIBs) and aqueous magnesium ion batteries (AMIBs) offer powerful alternatives for large-scale energy storage because of their high safety and low cost. Consequently, the design of high-performance cathode materials is essential. In this paper, we present a simple strategy that combines oxygen defect (O d) engineering with a 2D-on-2D homogeneous nanopape-like bilayer V 2 O 5 nH 2 O xerogel (BL-HVO d NPS). This strategy employs O d to improve Zn2+/Mg2+insertion/extraction kinetics and reduce irreversible processes for high-performance AZIBs/AMIBs. And interlayer water molecules serve as an effective spacer to stabilize the expanded interlayer gap in BL-HVO d NPS, thereby providing extended diffusion channels for Zn2+/Mg2+ during insertion/extraction. The interlayer water molecules help shield the electrostatic interaction between Zn2+/Mg2+ and BL-HVO d NPS lattice, which improves diffusion kinetics during repeated. In addition, electrochemical characterization results indicate that the BL-HVO d NPS can effectively the surface adsorption and internal diffusion of Zn2+/Mg2+. More importantly, the successfully prepared unique 2D-on-2D homogenous nanopaper structure enhances electrolyte/electrode contact and reduces the migration/diffusion path of electrons/Zn2+ and Mg2+, thus greatly improving rate performance. As a result, the BL-HVO d NPS as AZIBs/AMIBs electrodes offer better reversible capacity of 361.8 and 162.8 mA h g−1 (at 0.2 A g−1), while displaying impressively long cycle lifes. This method provides a way to prepare advanced xerogel cathode materials for AZIBs and AMIBs. [ABSTRACT FROM AUTHOR]

• PNFs are tightly wound around GO nanosheets through strong electrostatic interaction, forming a nacre like microstructure. • Chemical crosslinking and hydrogen bonding synergize with interlayer entanglement effect among different PNFs. • Nacre-inspired PBO papers exhibits excellent tensile strength and toughness as high as 338.3 MPa and 16.04 MJ/m3. • The paper exhibits excellent fatigue resistance, extreme temperature resistance (−196～300 °C), and chemical stability. In extreme environments, it is difficult to balance the strength and toughness of ultra-thin film materials. To address this problem, we propose a promising strategy to build ultra strong, tough and extreme environments resistant Poly(p-phenylene-2,6-benzobisoxazole) (PBO) papers with a nacre-like structure constructed by synergistic electrostatic interaction and interlayer entanglement through the sol–gel-film method and hot press orientation. Highly interconnected PBO nanofibres （PNFs） with positive charges are tightly wound around the anisotropic graphene oxide (GO) nanosheets with negative charges through strong electrostatic interaction, forming a nacre like microstructure. The addition of Fe (Ⅲ) can form a coordination bond with the amino group on PNFs. Chemical crosslinking and hydrogen bonding synergize with interlayer entanglement effect among different PNFs，which can effectively dissipate interlayer energy and alleviate the conflict between strength and toughness. The resultant tensile strength and toughness are as high as 338.3 MPa and 16.04 MJ/m3，which are 197.7 % and 425.4 % of those of the intrinsic PBO paper, respectively. Additionally, after 5000 folding-unfolding cycles, the tensile strength retention and toughness retention of the PBO/GO/Fe (PGFe) paper were still 85.4 % and 71.9 %, respectively. Moreover, the paper exhibits excellent tolerance to extreme temperature environments and showed extremely strong chemical stability. [ABSTRACT FROM AUTHOR]

Irregular expression of MicroRNA-21 (miRNA-21) is considered as a promising biomarker for early cancer diagnosis. In this paper, a new genosensor based on paper and nanozyme activity of cysteamine-capped gold nanoparticles (Cys/AuNPs) was developed to detect picomolar concentrations of miRNA-21. Such nanozyme catalyzes the colorimetric reaction of hydrogen peroxide (H2O2) and 3,3′,5,5′ tetramethylbenzidine (TMB), to produce a blue color measurable by a smartphone. Due to their positive charge, Cys/AuNPs were attached to the negative phosphate groups of the DNA strand backbone via electrostatic interactions, leading to the quantitative determination of miRNA-21 concentration by the peroxidase-like activity of Cys/AuNPs. Furthermore, a paper-based assay was carried out on nylon disk devices to allow fast immobilization of DNAprobe. After performing the paper-based assay, a good linear range was observed between 1 pM and 1 nM (Y = 0.080 [MiRNA-21]/pM + 13.846, R2 = 0.993) with a detection limit of 0.5 pM. The developed method was effective, selective, and sensitive for the miRNA-21 detection. The application of the proposed method for miRNA-21 detection was examined in a human serum sample, and a recovery rate of 90.0–97.6% was obtained showing the acceptable accuracy of the developed approach. [ABSTRACT FROM AUTHOR]

Polydiacetylenes (PDAs) are a family of highly conjugated polymers that generate optical response sensitively if exposed to stimuli, the color would change from blue to red. PDAs with reusability and color reversibility are at the central of current research efforts generously. They enhance the electrostatic interaction between cations and the negatively charged carboxylate head groups to increase the rigidity and decrease the energy barrier by introducing Ni2+ into the side chains of PDAs. The amphiphilic 10,12‐pentacosadiynoic acid (PCDA) molecules with the hydrophilic and hydrophobic group are dispersed into Ni2+ aqueous solution and self‐assembled in situ into nanoparticles. Transferring the solution onto a paper base to yield a precisely controlled thickness of PDAs thermal paper. The thermal paper undergoes UV‐induced topological chemical polymerization and further cross‐linking to form stably blue. Because of the reduced energy barrier, red thermal paper after thermal stimulation can undergo color reduction under UV light irradiation. Increasing the photopolymerization time from 5 s to 600 s leads to the rising of the color change temperature from approximately 76.4 °C to 105.4 °C. The polydiacetylene/Ni2+ (PDA/Ni2+) thermal paper can be available for green printing, thermal history recording, and temperature visualization. [ABSTRACT FROM AUTHOR]

Flameproof modification of paper can improve safety and application performance. However, traditional paper is prone to moisture absorption, resulting in significant reduction in flame retardant performance, even complete failure, greatly limiting the application environment. In order to achieve long-term flame retardant properties of paper, while avoiding the loss of physical properties caused by the introduction of flame retardants, in this work, a plant acid/phosphate and melamine formaldehyde coating (PyA/PA-MF) is prepared through electrostatic self-assembly for durable flame retardant performance of cellulose paper. Due to the electrostatic interaction, the paper surface become greatly rough with introduction of PyA/PA-MF, a uniform microsphere structure is formed on the surface of the paper cellulose, which effectively fix the phosphorus-containing groups. The oxygen index reaches 33 % and the carbon length was only 6.3 ± 0.2 cm, the pHRR and THR are decreased by 80 % and 73 %, respectively. After being immersed for 72 h, the oxygen index is still 31.4 % and carbon length is no more than 12 cm. mechanical property of modified paper is significant increased in the tensile strength (2.4 MPa) compared to the blank paper (1 MPa), as well as that the whiteness of the surface of the modified paper will not change. In summary, PyA/PA-MF endows paper long-term flame retardant performance while maintaining its basic performance. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • New biocathode including BOD, 4-APA, and BP electrode (BP/4-APA/BOD is suggested. • The biocathode is prepared by electrografting method. • Membraneless paper type EBFCs using this biocathode are fabricated. • This paper type EBFC is well operated even in a condition of living body fluid. • OCV/MPD of this paper type EBFC are 0.612 ± 0.002 V/92.025 ± 0.892 μW cm−2. A new biocathode consisting of bilirubin oxidase (BOD), 4-aminophthalic acid (4-APA) and buckypaper (BP) electrode is suggested for enzymatic biofuel cells (EBFCs). Here, to enhance the electron transfer rate of BOD, electrografting method is imported. When this method and 4-APA are utilized, BP surface has negative charges by the polarity arrangement of 4-APA, forming BP/4-APA structure. With the modification of surface charge, T1 active site within BODs having positive charges are strongly bonded with the negative charges of BP/4-APA in neutral pH condition, while the orientation of T1 site is well aligned by electrostatic interaction. This treatment increases both reactivities of cathodic reaction and EBFC performance. To prove that, the performance of membraneless paper-type EBFCs using the new flexible BP/4-APA/BOD biocathode is investigated. According to the evaluations, their maximum power density and open circuit voltage are 92.025 ± 0.892 μW cm−2 and 0.612 ± 0.002 V with injection of 10 mM glucose which is a condition of living body fluid. Such performances are far better than those of other membraneless EBFCs and are large enough to be utilized as a power source of implantable devices for the human body. [ABSTRACT FROM AUTHOR]

Due to the rapid industrialization, heavy metals contamination in the aquatic environment has become more serious. Thus, it is urgent to develop enhanced removal technology for heavy metals. Graphene oxide (GO) based composite paper-like materials have been widely applied for adsorption of heavy metals from wastewater. Herein, we fabricated for the first time an advanced, highly-ordered and homogenous PVC/PPD/GO paper-like material using a resin-infiltration technique. This process is complimentary to layer-by-layer assembly, where the assembling components are required to interact strongly (e.g., via hydrogen bonding or electrostatic attraction). The results showed that the composite papers could achieve high removal efficiency of the heavy metals from water. The amount of Pb(II) adsorbed at equilibrium as achieved by GO, PVC/GO-0.05, PVC/GO-0.08, PVC/PPD/GO-0.05 and PVC/PPD/GO-0.08 buckypapers were 17.61, 22.17, 25.41, 33.57 and 44.80 mg g−1, respectively. In addition, the effects of experimental factors (e.g. GO content, ionic strength of heavy metal ions, temperature and solution pH) on heavy metal adsorption were discussed. Furthermore, the as-prepared PVC/PPD/GO-0.08 composite papers exhibited superior stability and could be recycled more than 900 h based on their 15 regeneration cycles. The improved heavy metal removal efficiency was attributed to the enhanced morphology and the formation of micro- and nano-channels created by the entangled PPD/GO. The findings indicated that the PVC/PPD/GO composite buckypapers could be used as promising materials for the adsorption of heavy metals from wastewater. [Display omitted] • Novel PVC/PPD/GO and PVC/GO composite papers were prepared and characterized. • The p-Phenylenediamine acts as a functional agent and nitrogen dopant. • The PVC/PPD/GO composite papers could remove Pb(II), Cu(II), Ni(II), Co(II), Zn(II) and Cd(II). • The adsorption of heavy metal ions occurs via electrostatic interactions. • The PVC/PPD/GO composite papers exhibited superior reusability after repeated cycles. [ABSTRACT FROM AUTHOR]

Peter Politzer (1937–2022) grew up with no doubt in his mind that he would pursue a career in chemistry. His research interests ranged from theoretical concepts such as electronegativity and chemical hardness to applications of electrostatic potentials and average local ionization energies to molecular interactive behavior and bonding, as well as to the study of chemical reactions and the reaction force in a variety of disciplines, including energetic materials. He will be remembered as a world-renowned leader in halogen bonding and other σ-hole bonding interactions and other areas of theoretical and computational chemistry, with over 520 research publications in scientific journals and books, leaving quite a legacy, with a marked tendency toward simplicity. [ABSTRACT FROM AUTHOR]

The detection and quantification of antioxidant molecules is an important task in food science, the fine chemical industry and healthcare. Antioxidants help in preventing the deterioration of nutrition and healthcare products, while eliminating over-the-limit exogenic reactive species, which may lead to illnesses. In our contribution, an inexpensive and rapid method to determine the concentration of various molecular antioxidants was developed. The principle of the analysis relies on the cupric ion reducing antioxidant capacity (CuPRAC) method, which is based on the color-changing reduction of chelated Cu2+ ions. This complex was successfully immobilized on an alginate-functionalized layered double hydroxide (dLDH) nanosheet via electrostatic interactions. The synthesis conditions of alginate (NaAlg) and the cupric complex were optimized, and the optimized composite was fabricated on cellulose paper to obtain a sensing platform. The paper-based sensor was superior to the ones prepared without the dLDH support, as the limit of detection (LOD) values decreased, and the linearity ranges broadened. The results offer a single-point measurement to evaluate the antioxidant efficiency in a cuvette-based method. The superior ability of the sensor was assigned to the presence of solid dLDH particles, as they offer adsorption sites for the dissolved antioxidant molecules, which contributes significantly to the decrease of the diffusion limitation during the detection process. [ABSTRACT FROM AUTHOR]

Heparin and protamine are two therapeutically significant biomolecules utilized in surgeries and extracorporeal therapy. Hence, real time monitoring of their concentration levels in body fluids is quite requisite. Herein, we developed, Bovine Serum Albumin stabilized carbon dots by a microwave‐assisted synthesis for the detection of heparin and protamine. Heparin has sulfate and carboxy groups that can interact with the positively charged surface amino groups of protamine through electrostatic interactions and hydrogen bonds. The blue fluorescence exhibited by BSA‐Carbon dots shows decrease in fluorescence emission on addition of negatively charged heparin. When cationic protein protamine is introduced to this system, the fluorescence is recovered due to electrostatic interaction with heparin. The system shows a Limit of detection (LOD) of 0.014 mM and 0.053 mM on addition of heparin and protamine respectively. The probe exhibited positive results with good selectivity and sensitivity towards other coexisting biomolecules and ions that appear in body fluids. The study was extended in biological matrix such as human serum and urine and found good recovery percentage in between 90–120%. The practical applicability was analyzed using a paper strip assay. Hence, a sensitive "turn‐off‐on" probe was effectively developed for the detection of heparin and protamine on a clinical basis. [ABSTRACT FROM AUTHOR]

The paper industry is constantly seeking innovative ways to improve paper quality, increase process efficiency and reduce environmental impact. The unique properties of cationic modification of hemicellulose provide an opportunity to achieve these goals. Herein, eucalyptus hemicellulose was modified with quaternary ammonium groups to yield cationic hemicellulose (CH), which was used to elaborate structural and functional interactions between CH and cellulose nanofibrils (CNFs). These interactions were quantitatively monitored by a quartz crystal microbalance with dissipation (QCM-D). We empirically studied bonding motifs between CNFs and hemicellulose by forming films. The degree of substitution (DS) of CH was made between 0.095 and 0.254 by varying the molar ratio of the reaction, leading to a gamut of positive charges in hemicellulose. The adsorption of CH to a CNF surface was related to electrostatic interactions. The high DS of CH had higher adsorption rate and larger adsorption capacity within the CNF-surface, while CH as a reinforcing agent significantly increased the tensile strength of the film by hydrogen bonding, which was 71% higher than that of unmodified hemicellulose. The strong binding between CH and nanocellulose may highlight a platform to develop paper additives and nanocellulose composites for high-value applications. [ABSTRACT FROM AUTHOR]

Periodic structures are a type of metamaterial in which the physical properties depend not only on the details of the unit cell but also on how unit cells are arranged and interact with each other. In conventional engineering structures, each unit cell interacts with adjacent cells. Methods developed for vibrational and wave propagation analysis in periodic engineering structures consider only nearest-neighbor interactions. The dispersion curves of such systems, in which only adjacent cells interact, have been extensively studied. Metamaterial properties depend on the interactions of a unit cell with other cells. Further interactions, and specifically, interactions beyond the closest neighbors, imply a more complex band structure and wave behavior. In this paper, an example class of such structures, in which electrostatic forces are the driving force, has been investigated. In this paper, properties affecting these periodic structures, such as elastic forces, have been investigated. An attractive property of such structures is that the band structures of such metamaterials can be tuned by changing electric voltages. [ABSTRACT FROM AUTHOR]

Many state-of-the art machine learning (ML) interatomic potentials are based on a local or semi-local (message-passing) representation of chemical environments. They, therefore, lack a description of long-range electrostatic interactions and non-local charge transfer. In this context, there has been much interest in developing ML-based charge equilibration models, which allow the rigorous calculation of long-range electrostatic interactions and the energetic response of molecules and materials to external fields. The recently reported kQEq method achieves this by predicting local atomic electronegativities using Kernel ML. This paper describes the q-pac Python package, which implements several algorithmic and methodological advances to kQEq and provides an extendable framework for the development of ML charge equilibration models. [ABSTRACT FROM AUTHOR]

We report on the first development of a simple distance-based β-amyloid (Aβ) protein quantification using a paper-based device (dPAD) to screen for Alzheimer's disease (AD) and to subsequently follow up on its influence, i.e., clinical dementia. This sensor method is based on the transformation of a free acid form and its binding with a basic form of bromocresol purple (BCP) through its electrostatic interaction with an Aβ protein. This sensor can measure the length of color change from yellow to blue-green on a paper strip, with this change proportional to the amount of Aβ protein level. We found that the linearity for Aβ protein monitoring was in the range from 0.50 to 10.0 ng mL−1, and the subsequent naked-eye detection limit for Aβ was 0.20 ng mL−1. This system also provided high reproducibility and with no apparent interference effect for Aβ protein analysis in human urine samples. Furthermore, our developed dPAD constituted an accurate and effective device to precisely determine an Aβ protein concentration in real samples, with percentage recoveries in the range of 97–103%, and with the highest relative standard deviation of 5.41%. Subsequently, the validation of our assay was assessed by comparison with a commercial ELISA approach, with favorable results. Finally, the proposed dPAD was successfully applied to the determination of an Aβ protein in human urine samples and showed more benefits for the unskilled user, such as cost-efficiency, simplicity, low reagent usage, and low time consumption. It is also suitable for point-of-care monitoring. [ABSTRACT FROM AUTHOR]

The excitation energy transfer (EET) process for photosynthetic antenna complexes consisting of subunits, each comprised of multiple chromophores, remains challenging to describe. The multichromophoric Förster resonance energy transfer theory is a popular method to describe the EET process in such systems. This paper presents a new time-domain method for calculating energy transfer based on the combination of multichromophoric Förster resonance energy transfer theory and the Numerical Integration of the Schrödinger Equation method. After validating the method on simple model systems, we apply it to the Light-Harvesting antenna 2 (LH2) complex, a light harvesting antenna found in purple bacteria. We use a simple model combining the overdamped Brownian oscillators to describe the dynamic disorder originating from the environmental fluctuations and the transition charge from the electrostatic potential coupling model to determine the interactions between chromophores. We demonstrate that with this model, both the calculated spectra and the EET rates between the two rings within the LH2 complex agree well with experimental results. We further find that the transfer between the strongly coupled rings of neighboring LH2 complexes can also be well described with our method. We conclude that our new method accurately describes the EET rate for biologically relevant multichromophoric systems, which are similar to the LH2 complex. Computationally, the new method is very tractable, especially for slow processes. We foresee that the method can be applied to efficiently calculate transfer in artificial systems as well and may pave the way for calculating multidimensional spectra of extensive multichromophoric systems in the future. [ABSTRACT FROM AUTHOR]

Global changes and drug abuse are forcing humanity to face various disease problems, and alternative therapies with safe natural substances have important research value. This paper combines various techniques in quantum chemical calculations and molecular simulations to provide molecular-level insight into the dynamics of the self-assembly of N-isopropylacrylamide (NIPAM) for loading curcumin (CUR). The results indicate that increasing the chain length of NIPAM molecules reduces their efficiency in encapsulating and locking CUR, and electrostatic interactions and van der Waals interactions are the main driving forces behind the evolution of system configurations in these processes. The isopropyl groups of NIPAM and the two phenolic ring planes of CUR are the main contact areas for the interaction between the two types of molecules. The thermosensitive effect of NIPAM can alter the distribution of isopropyl groups in NIPAM molecules around CUR. As a result, when the temperature rises from ambient temperature (300 K) to human characteristic temperature (310 K), the NIPAM-CUR interactions and radial distribution functions suggest that body temperature is more suitable for drug release. Our findings offer a vital theoretical foundation and practical guidance for researchers to develop temperature-sensitive drug delivery systems tailored for CUR, addressing its clinical application bottleneck. Curcumin is a natural substance with beneficial pharmacological properties, but its poor solubility, instability and poor absorption hinder its use as a therapeutic agent in the body. Here, the authors use quantum chemical calculations and molecular simulations to explore the self-assembly of N-isopropylacrylamide for its use in the loading and release of curcumin. [ABSTRACT FROM AUTHOR]

Organic–inorganic hybrids represent a good solution to improve the solubility and dissolution rates of poorly soluble drugs whose number has been increasing in the last few years. One of the most diffused inorganic matrices is hydroxyapatite (HAP), which is a biocompatible and osteoconductive material. However, the understanding of the hybrids' functioning mechanisms is in many cases limited; thus, thorough physicochemical characterizations are needed. In the present paper, we prepared hybrids of pure and Mg-doped hydroxyapatite with meloxicam, a drug pertaining to the Biopharmaceutical Classification System (BCS) class II, i.e., drugs with low solubility and high permeability. The hybrids' formation was demonstrated by FT-IR, which suggested electrostatic interactions between HAP and drug. The substitution of Mg in the HAP structure mainly produced a structural disorder and a reduction in crystallite sizes. The surface area of HAP increased after Mg doping from 82 to 103 m2g−1 as well as the pore volume, justifying the slightly high drug amount adsorbed by the Mg hybrid. Notwithstanding the low drug loading on the hybrids, the solubility, dissolution profiles and wettability markedly improved with respect to the drug alone, particularly for the Mg doped one, which was probably due to the main distribution of the drug on the HAP surface. [ABSTRACT FROM AUTHOR]

Nano-switch structures are important control elements in nanoelectromechanical systems and have potential applications in future nanodevices. This paper analyzes the effects of surface effects, geometric nonlinearity, electrostatic forces, and intermolecular forces on the nonlinear bending behavior and adhesion stability of nano-switches. Based on the Von Karman geometric nonlinearity theory, four types of boundary conditions for the nano-switch structure were specifically calculated. The results show that surface effects have a significant impact on the nonlinear bending and adhesion stability of nano-switches. Surface effects increase the adhesion voltage of the nano-switch and decrease its adhesion displacement, and as the size of the nano-switch structure increases, the impact of surface effects decreases. A comparative analysis of the linear theory and the nonlinear theory results shows that the adhesion voltage predicted by the linear theory is smaller than that predicted by the nonlinear theory. The effect of geometric nonlinearity increases as the size of the nano-switch structure increases, as the distance between the electrodes increases, and as the aspect ratio of the nano-switch structure increases. These findings provide theoretical support and reference for the design and use of future nanodevices and nanoelectromechanical systems. [ABSTRACT FROM AUTHOR]

Van der Waals heterostructures with incommensurate contact interfaces show excellent tribological performance, which provides solutions for the development of new solid lubricants. In this paper, a facile electrostatic layer-by-layer self-assembly (LBL) technique was proposed to prepare multi-layer van der Waals heterostructures tungsten disulfide/hexagonal boron nitride (vdWH WS2/h-BN). The h-BN and WS2 were modified with poly (diallyldimethylammonium chloride) (PDDA) and sodium dodecyl benzene sulfonate (SDBS) to obtain the positively charged PDDA@h-BN and the negatively charged SDBS@WS2, respectively. When the mass ratio of PDDA to h-BN and SDBS to WS2 were both 1:1 and the pH was 3, the zeta potential of PDDA@h-BN and SDBS@WS2 were 60.0 mV and −50.1 mV, respectively. Under the electrostatic interaction, the PDDA@h-BN and SDBS@WS2 attracted each other and stacked alternately along the (002) crystal plane forming the multi-layer (four-layer) vdWH WS2/h-BN. The addition of the multi-layer vdWH WS2/h-BN (1.0 wt%) to the base oil resulted in a significant reduction of 33.8% in the friction coefficient (0.104) and 16.8% in the wear rate (4.43 × 10−5 mm3/(N·m)). The excellent tribological property of the multi-layer vdWH WS2/h-BN arose from the lattice mismatch (26.0%), a 15-fold higher interlayer slip possibility, and the formation of transfer film at the contact interface. This study provided an easily accessible method for the multi-layer vdWH with excellent tribological properties. [ABSTRACT FROM AUTHOR]

In this paper, the responses of assembled behaviors of block polyelectrolytes (PEs) to the strength of electrostatic interactions are studied through molecular dynamic simulations. The results show that the assembled structures closely depend on the electrostatic strength. It should be noted that PE coacervation can outweigh the nucleation of hydrophobic blocks and invert the micelle structures at strong electrostatic strengths, leading to the formation of inverted micelles of PE cores and hydrophobic coronas. In the poor solvent condition for neutral block, diverse anisotropic micelles are presented; candy-like conventional micelles of hydrophobic cores and PE patches coexist with inverted candy-like micelles of PE cores and hydrophobic patches and with Janus micelles of semi-neutral aggregate and semi-PE cluster in the presence of divalent and trivalent counterions. The formation of conventional or inverted micelle is largely determined by the type of micellar fusion, which results from the nucleation competition between electrostatic correlation and hydrophobic interaction. The merge of micelles mediated by hydrophobic attraction leads to conventional hydrophobic cores, and the fusion induced by electrostatic correlations results in PE cores micelles. At strong electrostatic strengths, the PE chains exhibit rich conformations at trivalent counterions, ranging from a fully collapsed state to a rod-like state, and parallel alignment of PE chains is found. [ABSTRACT FROM AUTHOR]

An electrostatic lattice is composed of many micro-scale traps. It is a powerful tool for manipulating cold polar molecules on a chip with the help of the interaction between the dipole moment and the inhomogeneous electric field. To the best of our knowledge, the existing electrostatic lattice still suffers the nonadiabatic transition that will lead to the escape of molecules from the electrostatic trap. In the paper, we skillfully design the electrode structure to avoid the zero-field zone at the center of every single microtrap, and the nonadiabatic transitions can be prevented. First, we numerically calculate the distribution of the spatial electrostatic field. Then, the influences of voltages on the electric field intensity and the height of the trap center are investigated. We simulate of the trajectory of molecules using the Monte Carlo method and figure out the factors impacting the loading efficiency of our electrostatic lattice. At last, we discuss how the voltages and the loading positions affect the positional distribution of trapped molecules. [ABSTRACT FROM AUTHOR]

Bio-orthogonal chemistry provides a powerful tool for drug delivery systems due to its ability to generate therapeutic agents in situ, minimizing off-target effects. Bio-orthogonal transition metal catalysts (TMCs) with stimuli-responsive properties offer possibilities for controllable catalysis due to their spatial-, temporal-, and dosage-controllable properties. In this paper, we fabricated a stimuli-responsive bio-orthogonal catalysis system based on an enhanced green fluorescent protein (EGFP)–nanozyme (NZ) complex (EGFP-NZ). Regulation of the catalytic properties of the EGFP-NZ complex was directly achieved by modulating the ionic strength of the solution. The dielectric screening introduced by salt ions allows the dissociation of the EGFP-NZ complex, increasing the access of substrate to the active site of the NZs and concomitantly increasing nanozyme activity. The change in catalytic rate of the NZ/EGFP = 1:1 complex was positively correlated with salt concentration from 0 mM to 150 mM. [ABSTRACT FROM AUTHOR]

The plasma weak turbulence theory is a perturbative nonlinear theory, which has been proven to be quite valid in a number of applications. However, the standard weak turbulence theory found in the literature is fully developed for highly idealized unmagnetized plasmas. As many plasmas found in nature and laboratory are immersed in a background static magnetic field, it is necessary to extend the existing discussions to include the effects of ambient magnetic field. Such a task is quite formidable, however, which has prevented fundamental and significant progresses in the subject matter. The central difficulty lies in the formulation of the complete nonlinear response functions for magnetized plasmas. The present paper derives the nonlinear susceptibilities for weakly turbulent magnetized plasmas up to the third order nonlinearity, but in doing so, a substantial reduction in mathematical complexity is achieved by the use of Bessel function addition theorem (or sum rule). The present paper also constructs the weak turbulence wave kinetic equation in a formal sense. For the sake of simplicity, however, the present paper assumes the electrostatic interaction among plasma particles. Fully electromagnetic generalization is a subject of a subsequent paper. [ABSTRACT FROM AUTHOR]

Copyright of China Pulp & Paper is the property of China Pulp & Paper Magazines Publisher and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

The combination of electrogenerated chemiluminescence (ECL) and aptamer‐gated indicator delivering (gAID) magnetic mesoporous silica nanoparticles embedded into glass fibre paper functionalised with poly(ethyleneglycol) and N‐(3‐triethoxysilylpropyl)diethanolamine allowed the development of a rapid test that detects penicillin directly in diluted milk down to 50±9 ppt in <5 min. Covalent attachment of the aptamer "cap" to the silica scaffold enabled pore closure through non‐covalent electrostatic interactions with surface amino groups, while binding of penicillin led to a folding‐up of the aptamer thus releasing the ECL reporter Ru(bpy)32+ previously loaded into the material and letting it be detected after lateral flow by a smartphone camera upon electrochemical excitation with a screen printed electrode inserted into a 3D‐printed holder. The approach is simple, generic and presents advantages with respect to sensitivity, measurement uncertainty and robustness compared with conventional fluorescence or electrochemical detection, especially for point‐of‐need analyses of challenging matrices and analytes at ultra‐trace levels. [ABSTRACT FROM AUTHOR]

Paper fiber functionalization by modification with DNA molecules expands the applicability and specificity of paper-substrate analytical devices such as microfluidic paper-based analytical devices (µPADs). In this study, a simple amide condensation reaction was performed on 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO)-oxidized pulp fibers to covalently immobilize oligo DNA chains. The fluorescently labeled DNA with confocal laser scanning microscopy, revealed DNA immobilization on the pulp fiber surface and inside the pulp fiber wall. This immobilized DNA sequence-selectively recognized the complementary strand at concentrations of 10−8 M and above. This DNA duplex formation was also explored in terms of the negative charges on the pulp surface. With greater concentrations of carboxyl groups on the pulp material, DNA duplex formation efficiency was lowered. This is proposed to be due to the negatively charged surface imposing a repulsive electrostatic interaction with the negatively charged DNA. In addition, duplex formation and melting on the pulp surface was shown to be temperature-dependent and reversible. [ABSTRACT FROM AUTHOR]

Considering the increased dye contamination in water bodies, an attempt has been made to utilize waste biomaterials as an eco-friendly dye treatment option. In this paper, we show how to employ a waste material called Tricosanthes cucumerina, popularly known as snake gourd (SG), to remove methylene blue (MB) from water. FTIR, proximate analysis, powder XRD, and SEM images were used to characterize SG. FTIR suggests the presence of poly-phenolic –OH moieties. Powder XRD shows a broad cellulosic hump at 22–24°. pH-Dependent adsorption was seen and maximum adsorption capacity was found to be 48 mg/g at pH 7. Adsorption follows Freundlich model (R2 = 0.997, n = 1.208) and pseudo-second-order kinetics (R2 = 0.999) which suggests a multi-layer, heterogeneous adsorption with partial chemisorption. Heavy metals such as lead and mercury moderately interfere with the adsorption efficiency. About 88% regeneration was achieved with a dilute hydrochloric acid and can be reused. The mechanism was proposed to be a combination of electrostatic interaction, hydrogen bonding, and π-π stacking. Abundant availability, water stability, high removal efficiency, and re-usability recommend SG as a potential choice for MB removal from water. [ABSTRACT FROM AUTHOR]

This paper investigated the antibacterial mechanism of spermidine-capped carbon dots (S-PCDs) against Staphylococcus aureus. The results showed that there were a large number of amino groups on the surface of S-PCDs and they had a high positive charge (+47.06 mV), which could be adsorbed on the negatively charged bacterial surface through electrostatic interaction and changed the permeability of the bacterial cell membrane. The extracellular protein and nucleic acid contents of S. aureus treated with S-PCDs were 5.4 and 1.2 times higher than those of the control group, respectively. The surface folds and defects of the bacterial cell membrane, and the leakage of cell contents were observed using SEM and TEM. The expression of metabolic oxidation regulatory genes dmpI, narJ and narK was upregulated and the intracellular ROS generation was induced, causing bacterial oxidative stress and eventually bacterial death. S-PCDs can effectively inhibit biofilm formation and had low cytotoxicity. The S-PCD treatment successfully inhibited microbial reproduction when pasteurized milk was stored at 25 °C and 4 °C. These results provide important insights into the antimicrobial mechanism of S-PCDs and lay the foundation for their application in the food field as a potentially novel bacteriostatic nanomaterial. [ABSTRACT FROM AUTHOR]

The paper presents the results of an experimental study of the local polarization reversal and creation of domains by a biased tip of scanning probe microscope (SPM) in lithium niobate single crystals of congruent composition with a surface layer modified by soft proton exchange (SPE). The depth dependence of H + ions concentration in the SPE-modified layer measured by confocal Raman microscopy demonstrates a sufficient composition gradient. The creation of isolated domains and stripe domain structures has been done by two switching modes: (1) point switching by field application in separated points and (2) line scanning switching by motion of the biased tip being in contact with the sample surface. For point switching for pulse durations less than 10 s, the logarithmic dependence of the domain diameter on the pulse duration was observed. The change of the dependence to a linear one for pulse duration above 10 s has been attributed to the transition from the stochastic step generation at the domain wall to the deterministic one at the domain vertexes. The periodical structure of stripe domains was created in SPE CLN planar waveguides by scanning at elevated temperature. The revealed switching regime suppresses electrostatic interaction of neighboring domains and leads to a significant improvement of the domain structure regularity. The creation of the stable periodical domain structure with submicron periods in SPE CLN planar waveguides was demonstrated. [ABSTRACT FROM AUTHOR]

Polyelectrolyte complexes (PECs) are used as drainage and retention aids to improve dewatering of cellulose fibers as they form networks during paper web formation. While the appropriate addition of PECs to standard pulp fibers has shown improved dewatering, more work is needed to understand how they may impact the dewatering of cellulose nanofibers (CNFs). In this fundamental study, we show how the selection of polycations in a PEC system and the electrostatic interactions influence dewatering of CNF and PEC networks, through water retention value (WRV) testing. We examine three readily available polyamines and complex them with the polyanion polyacrylic acid at conditions where the electrostatic interactions between these polymers are tuned by changing the salt concentration or the charge ratio. At low salt concentrations, the presence of PECs can prevent dewatering and formation of a fiber pad, resulting in WRVs higher than a CNF control, but at high-salt concentrations, reduced electrostatic interactions allow for improved WRVs, below the CNF only control. By understanding how polycation selection and PEC phase behavior influences WRVs of CNF-PEC networks in the context of tuning electrostatic interactions, we provide scientific insights that may be applied to improve dewatering during fiber mat formation. [ABSTRACT FROM AUTHOR]

The extensive use of sulfonamide antibiotics (SAs) proved to be harmful to humans and the environment; thus, the treatment of SAs in water is imminent. In this work, mesoporous SBA-15 silicon was modified using N-[3-(trimethoxysilyl)propyl]ethylenediamine (AAPTMS) through the formation of AAPTMS-SBA-15. The adsorption performance of AAPTMS-SBA-15 toward sulfamethizole (SIZ) was investigated in the absence and presence of various metal ions, and the results reveal that the introduction of Ni2+ substantially improved the adsorption capacity for SIZ. To maximize the adsorption performance toward SIZ, AAPTMS-SBA-15 was then combined with the heavy metal Ni2+ to prepare Ni-AAPTMS-SBA-15. Subsequently, the adsorption performance and behavior of Ni-AAPTMS-SBA-15 were studied in terms of pH, adsorbent dosage, kinetics, isothermal adsorption, and thermodynamics. SIZ exhibited spontaneous and exothermic adsorption on Ni-AAPTMS-SBA-15, which rapidly reached equilibrium within 2 min; the maximum adsorption capacity was 188.68 mg g−1 at pH = 5.0 and adsorbent dosage of 8 mg. The effective adsorption of SIZ was attributed to the combined mechanisms of electrostatic interaction, complexation and pore-filling. [ABSTRACT FROM AUTHOR]

In this paper, the Klopman–Salem model developed in the 1960s is completed within the paradigm of conceptual DFT. The Klopman–Salem model states that a chemical reaction is either controlled by charge–charge interaction (electrostatic control) or by charge transfer (so-called covalent control). It is shown that a third kind of interaction, initially overlooked, can play an important role, namely, density polarization. Thus, a local function characterizing the polarization is put forward illustrated by some examples in which polarization seems to control chemical selectivity. [ABSTRACT FROM AUTHOR]

This document is a back cover of the journal "Analyst" featuring research conducted by Professor Keqi Tang from Ningbo University in China. The research focuses on a strategy for simultaneously enriching N- and O-glycopeptides from complex biological samples using hydrophilic and electrostatic interactions. The article provides further details on this strategy and its successful application. Additionally, the back cover mentions another research paper in the same journal issue that discusses the use of breath volatile organic compounds for monitoring the progression of chronic kidney disease. [Extracted from the article]

Asymmetric propargylic substitution (APS) reactions play a crucial role in synthesizing the fundamental structural units found in natural drug molecules and macromolecules. However, achieving both high yield and enantioselectivity in the synthesis of asymmetric alkynyl propyl compounds remains a formidable challenge. In this study, we present a comprehensive computational study of asymmetric alkynyl propyl hydroxyaminations catalyzed by a chiral phosphine–nickel complex. The entire catalysis can be outlined as three stages: (i) activation of propargylic carbonate 1a by the (S)-L1/Ni(0) catalyst results in Ni(II)-intermediate IM2A. (ii) Decarboxylation of IM2A, leading to Ni(II)-complex IM5A. (iii) Asymmetric propargylic substitution of IM5A with N-hydroxyphthalimide 2a to give the more stable Ni(0)-complex IM7A, followed by product (S)-3a liberation and IM1A regeneration for the next catalytic cycle with the assistance of another equiv 1a. The asymmetric propargylic substitution step, with a barrier of 21.4 kcal mol−1, should be the rate-determining step and enantioselectivity-determining step during the whole catalysis. EDA–NOCV analysis revealed that the origins of the enantioselectivity of product (S)-3a lie in the combined effects of the ligand–substrate electrostatic interactions, orbital interactions, Pauli repulsions, and dispersion interactions. Based on mechanistic study, a new biaryl bisphosphine ligand (i.e., (S)-L6) affording higher enantioselectivity was designed, which will help to improve current catalytic systems and facilitate the development of new Ni-catalyzed asymmetric alkynyl propyl hydroxyaminations. [ABSTRACT FROM AUTHOR]

The increasing CO2 emissions and their direct impact on climate change due to the greenhouse effect are environmental issues that must be solved as soon as possible. Metal–organic frameworks (MOFs) are one class of crystalline adsorbent materials that are thought to have enormous potential in CO2 capture applications. In this research, the effect of changing the metal center between Zr(IV), Ce(IV), and Hf(IV), and the linker between BDC and PDC has been fully studied. Thus, the six UiO-66 isoreticular derivatives have been synthesized and characterized by FTIR, PXRD, TGA, and N2 adsorption. We also report the BET surface area, CO2 adsorption capacities, kinetics, and the adsorption isosteric heat (Qst) of the UiO-66 derivatives mentioned family. The CO2 adsorption kinetics were evaluated using pseudo-first order, pseudo-second order, Avrami's kinetic models, and the rate-limiting step with Boyd's film diffusion, interparticle diffusion, and intraparticle diffusion models. The isosteric heats of CO2 adsorption using various MOFs are in the range 20–65 kJ mol−1 observing differences in adsorption capacities between 1.15 and 4.72 mmol g−1 at different temperatures due to the electrostatic interactions between CO2 and extra-framework metal ions. The isosteric heat of adsorption calculation in this report, which accounts for the unexpectedly high heat released from Zr-UiO-66-PDC, is finally represented as an increase in the interaction of CO2 with the PDC linker and an increase in Qst with defects. [ABSTRACT FROM AUTHOR]

Reduction of nitroarenes to aminoarenes using novel and selective catalysts is an important and desirable approach in green chemistry. In this work, a new heterogeneous nanocatalyst, POM-PPPh3/L/Ni, was designed and prepared via functionalizing a Keggin-type polyoxometalate (H3PMo12O40) with (3-bromopropyl)triphenylphosphonium bromide (BPPPh3Br) through strong electrostatic interactions to prepare [PMo12O40][PPPh3]3 (denoted as POM-PPPh3). The obtained compound was modified via nucleophilic attack of the nitrogen donor of a multidentate Schiff base ligand (L) on its propyl chain to produce [PMo12O40][PPPh3/L]2 (denoted as POM-PPPh3/L), which was finally metallated with nickel cations to achieve [PMo12O40][PPPh3/L/Ni]2 (denoted as POM-PPPh3/L/Ni). After full characterization of the prepared material with various physicochemical methods, its catalytic behavior was investigated in the catalytic nitroarene reduction. The influence of various factors on catalytic conversion and selectivity was considered. The synthesized nanocatalyst showed excellent performance in the reduction of nitroarenes in aqueous media in the presence of NaBH4 as a reducing agent. Mild reaction conditions and a short reaction time (10 min) are the prominent features of this new nanocatalyst. In addition, the catalyst was recovered and reused for up to four cycles of catalytic reduction without any significant loss of conversion. [ABSTRACT FROM AUTHOR]

The controllable synthesis of high-performance multicolor light-emitting carbon quantum dots (CQDs) that present photoinduced charge transfer and reservoir is of great concern for advancing their optical physics with versatile functions. In view of the incorporation of conjugated structures into phenylpropanoid building blocks, renewable lignin with abundant functional groups (e.g., hydroxyl, carboxyl, and methoxyl) is well-suited to prepare polycyclic aromatic CQDs. Herein, we propose a universal acidic approach to fabricating multicolor lignin-derived CQDs with heteroatom-doping for double-edged water decontamination involving switchable metal-ions sensing and photocatalytic antibiotic abatement. The N,S co-doped multicolor CQDs with a size distribution of 3.84–5.85 nm facilitate the selective identification abilities of the intricate metal-ion systems of Fe3+, Ag+, Cu2+, and/or Co2+ in a broad response range with excellent accuracy and the limit of detection of 0.55–2.77 μM. The tunable factors of quantum size, surface potential, electrostatic attraction, molecular state, and cation–π interactions that endow the unique CQDs with optical–structure–performance relationships provoked by lignin-oxidized cleavage are underlined. Taking advantage of the Fe-modified yellow-emitting CQDs with high yield, an efficient photocatalytic persulfate activation is proposed to mineralize tetracycline (∼80% removal efficiency at an ultrahigh concentration of 50 mg L−1) under visible-light irradiation. Benefitting from the successful armoring of Fe into the sp2 graphitic CQD structure with the Fe–OH and Fe–N complexes, the electron transition can be expedited via available light-harvesting behavior, enhanced photoactive sites, and Fe-ion durability. The synergetic photoredox manner of extracting electrons/holes maneuvers the generation of free radicals and singlet-oxygen, wherein the produced ˙O2− and surface charge migration-dominant photocatalytic reaction. With the perspective of achieving waste-treats-pollutant, this work not only delivers the rationally engineered lignin valorization but also highlights the well-defined CQDs in multifunctional water purification. [ABSTRACT FROM AUTHOR]

Deep eutectic solvents (DESs) and ionic liquids (ILs) are potential solvents for lignocellulosic biomass fractionation. In this study, the rice straw pretreatment efficiency of four cholinium-based solvents (DESs and ILs) prepared from the same sources (lactic acid and lysine) were comparatively investigated at 110 °C for 4 h. The lignin removal rate correlated well with the saccharification efficiency of the pulps. Quantum chemical (QC) calculations and molecular dynamics (MD) simulations focused on the microscopic structure and non-covalent interactions of the solvents and lignin model molecules (guaiacylglycerol-β-guaiacyl ether, GG) were carried out, and the results indicate that anions of the solvent systems play a leading role (through strong hydrogen bonds or electrostatic interactions) in establishing interactions with GG, supported by cations (via van der Waals interactions). There were clear positive relationships between the total interaction energies (IEs) and lignin removal, cellulose digestibility and glucose yields. In particular, [Ch][Lys] with a low self-interaction energy is able to free some active sites to form strong hydrogen bonds and electrostatic interactions with lignin, thus resulting in lignin dissolution and excellent delignification. For cholinium cations, an ideal partner system provides low self-IEs for solvent molecules and strong IEs between solvents and lignin, which are determined by the type and number of functional groups and the alkyl chain length of the partner components. This work provides ideas about tailoring suitable partner systems for cholinium cations to build solvents for efficient biomass deconstruction. [ABSTRACT FROM AUTHOR]

Copyright of Food Research & Development is the property of Food Research & Development Editorial Department and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

As a reinforcement phase to form metal matrix composites, graphene has attracted more and more attention due to its excellent properties i.e. optical, electrical and mechanical properties. However, the dispersion of graphene has always been an important factor that significantly effects its development. This paper mainly summarizes the physical methods to improve the dispersion of graphene and analyzes its internal mechanism, moreover the advantages and disadvantages of these methods are depicted and compared. Finally, the improvement of the dispersion of graphene and its future applications are prospected. [ABSTRACT FROM AUTHOR]

Copyright of Shipin Kexue/ Food Science is the property of Food Science Editorial Department and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In this work, a novel composite material (HPU-24@Ru) has been prepared by combining a blue-emission Cd-based metal-organic framework (MOF, [Cd2(TCPE)(DMF)(H2O)3]n, HPU-24) with a red-emission tris (2,2′-bipyridine) dichlororuthenium(II) hexahydrate ([Ru(bpy)3]2+) molecule for ratiometric fluorescence sensing of Al3+ ions in aqueous medium and high-level dynamic anticounterfeiting application. The luminescence measurement results indicated that the fluorescence intensity of HPU-24 at 446 nm showed a red shift in the presence of Al3+ ions, and the new peak appeared at 480 nm and continued to increase with an increase in Al3+ ion concentration. Meanwhile, the fluorescence intensity of [Ru(bpy)3]2+ almost showed no change. The detection limit was calculated as 11.63 μM, which was better than that for the MOF-based Al3+ ions in some reported examples in aqueous media and achieved through strong electrostatic interactions between HPU-24@Ru and Al3+ ions. Moreover, owing to the particularity of the tetrastyryl structure in HPU-24, HPU-24@Ru showed intriguing temperature-dependent emission behavior. This unique structure provides the composite material HPU-24@Ru with attributes for high-level information encryption that make it difficult for counterfeiters to identify all of the right decryption measures. [ABSTRACT FROM AUTHOR]

In this paper, EFKA FA 4663 (EFKA) dispersant was used for the first time in the alumina slurries tert-butyl alcohol-based freeze-casting and compared to the commonly used anionic dispersant citric acid (CA). The comparison of both dispersants was analyzed at the beginning of the process at different ultra-low freezing temperatures (− 170 to − 130 °C). The monoliths obtained with EFKA presented promising properties due to its stabilization of alumina particles by both electrostatic interactions and steric impediment, a considerable improvement when compared to the CA that promotes the stabilization of alumina particles only by electrostatic interaction. The use of different dispersants, as well as the control of freezing temperature, significantly influenced the microstructural properties of the monoliths. The monoliths exhibited prismatic pore geometry with high connectivity, forming a complex pore channel with total porosity up to 64.7%, and open porosity up to 48.5%. Results confirmed that the modification of the type of dispersant led to a difference in the grain size (up to 23.1%) and pore size (up to 30.5%) obtained in the materials. The monoliths produced with EFKA dispersant presented a considerable compressive strength resistance up to 11.7 MPa due to its dispersion mechanism that provided the thickening of the walls, confirming that the type of dispersion has a strong influence on the final properties of the materials. Therefore, the type of dispersant proved to be another parameter that allows the refinement of alumina monoliths properties, highlighting the use of EFKA as a promising alternative in the system studied. [ABSTRACT FROM AUTHOR]

The significant threat to human health and the social economy posed by bacterial infections underscores the pressing need to develop safe and effective methods for detecting and combating bacteria. The design of appropriate nanomaterials is an effective strategy for facilitating the diagnosis and eradication of bacteria. Among nanoparticles, carbon dots (CDs) have garnered significant attention as potential nanomaterials because of their unique optical and physicochemical properties. In particular, the surface of CDs is structurally versatile and can be modified, providing a viable strategy for tailoring their surface to enhance interactions with bacterial cells and develop more potent applications. In this review, we will begin with a brief introduction to CDs. This is followed by an introduction to the targeting mechanisms between CDs and bacteria, including hydrophilic or hydrophobic interactions, electrostatic interactions, and ligand–receptor interactions. After clarifying the mechanisms, we will focus on various strategies for customizing the CDs for bacterial targeting. We then specifically focus on the research progress of surface modifications for the development of antibacterial CDs and the applications of CDs in bacterial bioimaging and sensing. Furthermore, the challenges and future directions of CDs are discussed, with the aim of providing comprehensive knowledge to clarify the structure–activity relationship of CDs for bacterial targeting. [ABSTRACT FROM AUTHOR]

N- and O-glycosylation modifications of proteins are closely linked to the onset and development of many diseases and have gained widespread attention as potential targets for therapy and diagnosis. However, the low abundance and low ionization efficiency of glycopeptides as well as the high heterogeneity make glycosylation analysis challenging. Here, an enrichment strategy, using Knoevenagel copolymers modified with polydopamine–adenosine (denoted as PDA–ADE@KCP), was firstly proposed for simultaneous enrichment of N- and O-glycopeptides through the synergistic effects of hydrophilic and electrostatic interactions. The adjustable charged surface and hydrophilic properties endow the material with the capability to achieve effective enrichment of intact N- and O-glycopeptides. The experimental results exhibited excellent selectivity (1 : 5000) and sensitivity (0.1 fmol μL−1) of the prepared material for N-glycopeptides from standard protein digest samples. Moreover, it was further applied to simultaneous capturing of N- and O-glycopeptides from mouse liver protein digests. Compared to the commercially available zwitterionic hydrophilic interaction liquid chromatography (ZIC-HILIC) material, the number of glycoproteins corresponding to all N- and O-glycopeptides enriched with PDA–ADE@KCP was much more than that with ZIC-HILIC. Furthermore, PDA–ADE@KCP captured more O-glycopeptides than ZIC-HILIC, revealing its superior performance in O-glycopeptide enrichment. All these results indicated that the strategy holds immense potential in characterizing N- and O-intact glycopeptides in the field of proteomics. [ABSTRACT FROM AUTHOR]

Perfluorohalogenated naphthalenes (PFXNaPs) are unique small molecules with great potential to exhibit a new type of σ-hole and π-hole bonding, owing to the incorporation of multiple F atoms onto the naphthalene ring. In this study, we develop a synthetic protocol for PFXNaPs, conduct crystal engineering investigations, and explore the intermolecular interactions of PFXNaPs through π-hole and σ-hole bondings. We successfully synthesise PFXNaPs using Mg amide-mediated halogenation reactions of electron-deficient F7 and F6 naphthalenes, achieving good to excellent yields. Crystal structure analyses of 3,6-I2F6 naphthalene unveil intermolecular π-hole stacking between two C atoms in the naphthalene ring, involving cooperation with the σ-hole bonding of two I atoms. This intermolecular interaction mode has not been classified in previous reports. Computational studies show that the π-hole bonding in PFXNaPs is substantially enhanced compared to corresponding benzene molecules without diminishing the σ-hole bonding. The unique stacked interaction in PFXNaPs is primarily governed by electrostatic interaction and dispersion correction energies, with the contribution of C⋯C contacts being 10 times greater than that in benzene analogs. The results enable further applications of PFXNaPs in the fields of perfluorohalogenated arenes and organic crystalline materials. [ABSTRACT FROM AUTHOR]

Context: To explore the impact of OGs (OGs) on formaldehyde (HCHO) adsorption by modified activated carbon, this paper studied the influence of OGs on HCHO adsorption characteristics, varying the groups including ester, carboxyl, and hydroxyl. Employing density functional theory (DFT), the effects of various OGs on the structure of N-doped activated carbon through GGA-PBE exchange-correlation functionals by Materials Studio combined with Gaussian software. The types of weak interactions during the adsorption process were calculated by RDG, elucidating the mechanism through which the three OGs affect HCHO adsorption on N-doped activated carbon. The dynamic adsorption process of HCHO was simulated by molecular dynamics (MD). The influence and proportion of OGs on HCHO adsorption were subsequently analyzed using van der Waals and electrostatic interactions, determining differences in formaldehyde adsorption effects across OG types. The carboxyl group exhibits the most robust synergistic adsorption effect on the modified activated carbon. There is a notable alteration in the position and distribution of electrostatic potential extremes observed following carboxyl modification. The calculation results show that the adsorption energy of hydroxyl groups on modified activated carbon is the highest, at −5.07 kcal/mol, with a transfer charge of 0.014 e. Following the introduction of carboxyl groups, the proportion of electrostatic interactions escalated from the initial 24% to 38%. This study will provide new ideas for guiding the design of activated carbon for efficient adsorption of formaldehyde. Methods: The modified activated carbon fragments of three OGs were constructed by Materials Studio and Gaussian software, and the surface electrostatic potential polarity and area distribution, charge change, adsorption energy, and transferred charge of each molecular fragment were calculated. Moreover, cell models of OGs with the same dimensions were constructed to simulate the adsorption amount, heat of adsorption, interaction energy, radial distribution function, and hydrogen-bonding interactions for methane at room temperature and pressure. The results were consistent with the DFT simulations. [ABSTRACT FROM AUTHOR]