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Wet-strength paper production is of great significance due to its prominent importance in everyday consumer activities. Recently, market demands for paper with specific properties and purposes are increasing. Production of these paper types is very challenging for the manufacturer since they have to meet very specific demands. Wet-strength paper products include bags that come in contact with moisture and wet products, hygienic and kitchen towels, paper towels, packaging products (packages for liquids, aseptic dishes, and a variety of packaging for food), and other special purposes items (tea bags, coffee filters, paper money, etc.) Throughout this research, the focus was on the effects a wetstrength agent has on the tensile strength of paper. The wet strength property of paper is the ratio between the strength of paper in the wet and dry state. The strength in the dry state comes from the hydrogen bonds present in natural cellulose, while the strength of paper in the wet state requires waterproof (covalent) bonds created by the use of a wet strength agent. The wet strength agent used is a cationic PAE resin. The aim of the work is to determine the optimal amount of agent needed in relation to the required value of the tensile strength property of the paper. The investigation of these influences was carried out on Semi Extensible Standard Kraft type of paper in Natron-Hayat. [ABSTRACT FROM AUTHOR]

In this study, we examined the effects of cationic starch（CS） as a reinforcing agent and a binary reinforcement system with nanocellulose（NC） on the reinforcement of recycled paper produced from old corrugated cartons（OCC）. To determine an appropriate dosage of CS, we examined the effects of CS dosage on the performance of OCC recycled paper. Further, using the optimal dosage identified, the effects of its addition on the performance of OCC recycled paper were investigated by adding NC to form a binary reinforcement system. The strengthening mechanism of the CS-NC binary composite system was examined based on a combination of Fourier transform infrared spectroscopy（FTIR）, field emission scanning electron microscopy（SEM）, and thermogravimetric（TG） analyses. The results revealed that CS（1.5%） had the best enhancement effect on OCC recycled paper, with burst, tensile, and tear strengths of hand sheets being increased by 17.62%, 18.18%, and 22.93%, respectively, and air permeability being decreased by 28.55%, compared with the control group. Furthermore, we found that combined treatments with 1.5% CS and NC all enhanced the performance of OCC, with optimal effects being observed when NC was added at a 1% concentration. Compared with the improvements obtained with the sole addition of 1.5% CS, the combined treatment was found to increase the burst, tensile, and tear strengths of OCC recycled paper by a further 5.11%, 11.54%, and 13.46%, respectively, and reduced air permeability by 12.58%. The findings of FTIR analysis revealed that CS can bind to pulp fibers, and that the addition of NC increases the number of hydrogen bonds, thereby facilitating a tighter bonding between fibers. Moreover, SEM observations of the microscopic morphology of the surface of recycled paper indicated that the CS-NC binary system can contribute to a more compact and tighter inter-fiber bonding. In addition, the TG analysis results revealed that by enhancing fiber cross-linking, the CS-NC treatment could increase thermal degradation of the remaining residue of OCC recycled paper to up to 600°C. Our findings in this study indicate that treatment with a combination of CS and NC can significantly enhance the performance of OCC recycled paper. We believe that our results would provide a valuable reference for the repeated recycling of OCC. [ABSTRACT FROM AUTHOR]

At present, the self-supporting paper-based electrode has some problems, such as low mechanical strength and insufficient flexibility, which restrict its application in flexible electronics. In this paper, FWF is used as the skeleton fiber, and the contact area and the number of hydrogen bonds of the fiber are increased by grinding the fiber and adding nanofibers to bridge it, and a level three gradient enhanced skeleton support network structure is constructed, which effectively improves the mechanical strength and foldability of the paper-based electrodes. The tensile strength of FWF15-BNF5 paper-based electrode is 7.4 MPa, the elongation at break is increased to 3.7%, the electrode thickness is as low as 66 μm, the electrical conductivities is 5.6 S cm−1, and the contact angle to electrolyte as low as 45°, which has excellent electrolyte wettability, flexibility, and foldability. After three-layer superimposed rolling, the discharge areal capacity reached 3.3 mAh cm−2 and 2.9 mAh cm−2 at the rate of 0.1 C and 1.5 C, respectively, which was superior to the commercial LFP electrode, it had good cycle stability, and the areal capacity was 3.0 mAh cm−2 and 2.8 mAh cm−2 after 100 cycles at the rate of 0.3 C and 1.5 C. [ABSTRACT FROM AUTHOR]

Alkyl ketene dimer (AKD) and rosin sizing are used in papermaking to decrease paper's tendency to absorb liquid water. Earlier information regarding the effects of internal sizing on paper dry strength is not consistent. In the present laboratory study, AKD sizing of handsheets made from Nordic bleached softwood pulp (NBSK), and rosin sizing of handsheets made from Nordic hardwood chemi-thermomechanical pulp (CTMP) were done via an internal sizing method, and by immersing handsheets in aqueous sizing agent dispersion. In the study, AKD sizing had no significant effect on the dry strength of NBSK handsheets. The result corresponds to practical experiences of papermakers. However, both AKD sizing methods resulted in a substantial and long-lasting increase of handsheet wet-strength. Unlike internal AKD sizing of NBSK handsheets, rosin internal sizing of CTMP handsheets resulted in decreased handsheet dry strength. The decrease indicates that, under the conditions present during the experiment, rosin sizing agents interfered with interfiber hydrogen bonding of CTMP fibers. Given that, in practice, no such undesired effects have been commonly linked to rosin sizing, the observed effect may be specific to sheet-making conditions. However, the effect of rosin sizing on strength properties and their variation cannot be ruled out completely. [ABSTRACT FROM AUTHOR]

Starches have been used as the surface sizing or coating material to enhance the strength and surface properties of paper. The main mechanisms behind their performance are physical and chemical interactions between cellulosic fibres and starches. In this study, the usage of glyoxal in an oxidized starch-based sizing mixture was studied to improve the chemical crosslinking due to the additional hydrogen and acetal bonds. The performance of glyoxal on starch sizing formula containing oxidized starch, styrene acrylate and polyaluminium chloride were studied in terms of water resistance and mechanical properties of paper. The results showed that the water absorption values (Cobb60) decreased by 32% when adding glyoxal to paper coated with the reference solution, which contained only a styrene acrylate copolymer. Additionally, with this newly formulated surface sizing application, the tensile strength of the papers increased by about 16% compared with the reference. [ABSTRACT FROM AUTHOR]

The objective of this work was to investigate the influence of hydrogen bonds between fibres on static and dynamic strength properties of paper. A commercial bleached pinewood kraft pulp was soaked in water, refined in a PFI, and used to form paper webs in different solvents, such as water, methanol, ethanol, n-propanol and n-butanol, to determine the effect of their dipole moment on static and dynamic strength properties of resulting paper sheets. Paper which was formed in water, being the solvent of the highest dipole moment among the tested ones, showed the highest breaking length and tear resistance. When paper webs were formed in n-butanol, which was the least polar among the solvents, these parameters were reduced by around 75%. These results provide evidence of the importance of water in paper web formation and strong impact of hydrogen bonds between fibres on strength properties of paper. [ABSTRACT FROM AUTHOR]

• Nano-modified natural ester- paper cellulose interface can adsorb more H 3 O+. • Acids in paper cellulose is significantly reduced after nano-modification. • Nano-modification enhanced the ageing resistance of natural ester- paper cellulose system. The oil-paper insulation system will be affected by the synergistic effects of moisture and acids during long-term stable operation of the transformer. The moisture in the oil can be combined with the H+ionized from the acid molecules in the form of H 3 O+ by coordination, thus changing the proportion of acid distribution in the insulating oil and paper cellulose. Natural ester insulating oil, as a new development trend to replace mineral oil, can be significantly improved by adding nanoparticles to them. The diffusion behavior of H 3 O+ in paper cellulose and nano-SiO 2 -modified soybean oil-based natural ester insulating oil insulating system has been investigated using molecular dynamics in this article. The results indicate that the incorporation with nanoparticles is effective in mitigating the impact of temperature on the diffusion behavior of H 3 O+ in oil-paper insulation. Compared with the unmodified model, the nano-modified model results in a significant reduction in the concentration distribution of H 3 O+ in paper cellulose. The hydroxyl and ether bonds in paper cellulose will interact with H 3 O+ to generate hydrogen bonds and destroy its original hydrogen bonding network, while nanoparticles can inhibit diffusion by adsorbing H 3 O+ through hydroxyl oxygen atoms. [ABSTRACT FROM AUTHOR]

Cellulose nanopaper consists of a dense fibrous self-binding network composed of cellulose nanofibres connected by physical entanglements, hydrogen bonding, etc. Compared with conventional printing paper, cellulose nanopaper has higher strength and modulus because of stronger fibres and inter-fibre bonding. The aim of this paper is to investigate the fracture properties of cellulose nanopaper using double edge notch tensile tests on samples with different notch lengths. It was found that strength is insensitive to notch length. A cohesive zone model was used to describe the fracture behaviour of notched cellulose nanopaper. Fracture energy was extracted from the cohesive zone model and divided into an energy component consumed by damage in the material and a component related to pull-out or bridging of nanofibres between crack surfaces which was not facilitated due to the limited fibre lengths for the case of nanopapers. For comparison, printing paper which has longer fibres than nanopaper was tested and modelled to demonstrate the importance of fibre length. Buckypaper, a fibrous network made of carbon nanotubes connected through van der Waals forces and physical entanglements, was also investigated to elaborate on the influence of inter-fibre connections. [ABSTRACT FROM AUTHOR]

Internal sizing agents make it possible to prepare water-resistant paper from an aqueous suspension comprising water-loving fibers and an emulsified hydrophobic agent. Why doesn’t the hydrophobic treatment get in the way of inter-fiber bonding? The answer appears to involve the order in which nano-scale events happen during the manufacture of paper. It appears that the inter-fiber bonded areas develop first. Molecular distribution of the hydrophobic agents appears to happen later, especially during the later stages of evaporative drying. The topic seems to be crying out for someone to carry out appropriate experiments to shed more light on the mechanism.

In this work, a robust and flexible bilayered MXene/cellulose paper sheet with superhigh electrical conductivity was prepared via vacuum-assisted filtration and a subsequent hot-pressing process for electromagnetic interference (EMI) shielding applications. By tightly assembling few-layered MXene (f-Ti 3 C 2 T x) on the cellulose substrate via hydrogen bonds, an effective and interconnected conductive network was constructed in the paper sheet, resulting in a high electrical conductivity of 774.6–5935.4 S m−1 at various f-Ti 3 C 2 T x loadings. The highly conductive MXene layer can promptly reflect a great amount of incident EM waves, a process which preceded the transmission of EM waves in the cellulose matrix. Owing to the highly efficient reflection-dominated EMI shielding mechanism, the resultant bilayered MXene/cellulose paper sheets exhibit excellent EMI shielding effectiveness of 34.9–60.1 dB and specific EMI shielding efficiency of 290.6–600.7 dB mm−1. Moreover, the MXene/cellulose paper sheets demonstrated improved mechanical strength (up to 25.7 MPa) and flexibility due to the mechanical frame effect acted by the cellulose substrate. Consequently, the robust and flexible bilayered MXene/cellulose paper sheet is a promising candidate for application in next-generation electric devices. [ABSTRACT FROM AUTHOR]

The influence of the thermal field of a transformer during operation on the thermal stability of meta-aramid insulation paper was studied through molecular dynamics simulations. Models of the crystalline and amorphous regions of meta-aramid fibers were constructed using known parameters. The model of the crystalline area was verified by comparing X-ray diffraction results with experimental data. The reasonableness of the simulation results was judged by the variation of energy, temperature, density, and cell size in relation to the dynamic time. The molecular dynamics simulations revealed that the modulus values in the crystalline regions were two to three times higher than those in the amorphous regions at various temperatures. In addition, the incompressibility, rigidity, deformation resistance, plasticity, and toughness of the crystalline regions were obviously higher than those of amorphous regions, whereas the toughness of the amorphous regions was better than that of the crystalline regions. The mechanical parameters of both the crystalline and amorphous regions of meta-aramid fibers were affected by temperature, although the amorphous regions were more sensitive to temperature than the crystalline regions. The molecular chain motion in the crystalline regions of meta-aramid fibers increased slightly with temperature, whereas that of the amorphous regions was more sensitive to temperature. Analyzing hydrogen bonding revealed that long-term operation at high temperature may destroy the structure of the crystalline regions of meta-aramid fibers, degrading the performance of meta-aramid insulation paper. Therefore, increasing the crystallinity and lowering the transformer operating temperature may improve the thermal stability of meta-aramid insulation paper. However, it should be noted that increasing the crystallinity of insulation paper may lower its toughness. These study results lay a good foundation for further exploration of the ways to improve the performance of meta-aramid insulation paper.

The objective of this study was to investigate the influence of acetylation on properties of paper made using the chemi-mechanical pulp (CMP) process. Industrial unbleached CMP pulp was provided (before and after refining), and paper handsheets were made. After drying, the specimens were acetylated on a heated cylinder at 120 °C, with acetic anhydride without catalyst. Physical and mechanical properties including water absorption, porosity, printability, brightness, D-folding, breaking length, tear resistance, and burst strength of samples were measured and compared between treated samples and the controls. The results showed that acetylation intensity was increased by increasing reaction time. Water absorption exhibited a significant reduction due to acetylation. Brightness, D-folding, and burst showed an increasing trend as a function of the degree of acetylation. Tear resistance was decreased by acetylation. The refining process improved acetylation and decreased porosity. The results indicated that most of the important factors were significantly influenced and improved by both acetylation and the refining process. [ABSTRACT FROM AUTHOR]

In this study, aiming to characterize the dynamic polarization behavior of water molecules affected by hydrogen bonding with oil-paper insulation, we performed dielectric spectroscopy on oil-paper insulation with moisture contents of 0.4–4.7% in the terahertz band (0.3–3.3 THz). A relaxation-resonance integrated polarization model considering water-participant hydrogen bond (WHB) effects is established to describe the complex dielectric constant of oil-paper insulation with moisture. The theoretical model is in good agreement with the experimental results. By analyzing the relationship between the polarization parameters and moisture content, three states of WHBs are found. The WHB type, strength and disorder show different characteristics with increased moisture. Furthermore, molecular simulation studies are carried out, and the calculation results provided a persuasive argument for the analysis of terahertz dielectric spectroscopy. This research reveals an important new strategy for studying the polarization behavior of water molecules affected by oil-paper insulation as an experimental supplement to molecular simulation. The proposed test and analysis method render effective and sustainable progress in practical applications of rapid nondestructive evaluation and 2D imaging of moisture content distributed in oil-paper insulation. [ABSTRACT FROM AUTHOR]

Thermodynamic properties of cellulose insulation paper are vital factors affecting the life of a transformer; in order to obtain cellulose insulation paper with better thermodynamic properties, three types of silane coupling agents—3-aminopropyltriethoxy silane (KH550), 3-glycidoxypropyltrimethoxy silane (KH560), and 3-methacryloyloxypropyltrimethoxy silane (KH570)—were grafted on the surface of nano-SiO2, and thermodynamic properties of cellulose modified with nano-SiO2 were explored. The molecular dynamics method was used to establish a composite model of nano-SiO2/cellulose. Also, different silane coupling agent grafted nano-SiO2/cellulose models were established to explore the effect of mechanical properties, interaction energy, free volume, and hydrogen bonds on thermodynamic properties. The results showed that KH550 was the best modification of the nano-SiO2/cellulose system among the three grafted silane coupling agents because KH550 grafted on the surface of nano-SiO2 formed more hydrogen bonds in the cellulose system. The interfacial bonding strength between the nano-SiO2 and the cellulose chains can effectively improve the thermal stability of the cellulose insulating paper. [ABSTRACT FROM AUTHOR]

Wide‐bandgap, layered hexagonal boron nitride (h‐BN) possesses excellent electrical insulation and ultrahigh thermal conductivity simultaneously, offering a perfect candidate for the growing demands of heating dissipations in modern chip industries and power electronics. Hybrids of h‐BN with polymers fulfill the thermal management materials (TMMs) requirement of flexibility, while the composite poses severe challenges in the interfacial bonding and excess thermal resistance. To date, the practical bonding between h‐BN intrinsic surfaces and polymer matrices remains elusive. This work reports on the effective alignment of h‐BN micro‐lamellae by introducing nitrogen‐atoms‐containing polymers as inter‐lamellae bridging mediums. Based on theoretical calculations the hydrogen bonding between polymer chains and the BN surface is revealed by differential charge densities mapping. It is shown experimentally that the neuron‐like polymer bundles strongly bonding surfaces of two neighboring h‐BN platelets as direct, microscopic evidence of the structure models. An extra alignment of h‐BN induced by this strong interfacial interaction leads to a higher degree of h‐BN stacking order, boosting the thermal conduction by eight times. These results reveal one unprecedented method to non‐covalently functionalize the h‐BN surface and expand the TMMs family in the dimension of the filler size, paving the way for exploring the larger‐sized ceramic TMMs. [ABSTRACT FROM AUTHOR]

• Multi-ways responses for fluorine anion was achieved by the judicious choice of charge-transfer by apt substitution. • 1H-NMR and other data unveil that the sensing mechanism involves H-bonding and deprotonation at the N H (urea) moiety. • Colorimetric strip-detection reported with minimum detection limit upto 1 and 3 ppm in DMSO and H 2 O/DMSO 1:1, respectively. • It is a low-cost method, as it does not require any instruments including UV lamp and no chemical treated paper. • High selectivity was achieved including common interfering anions such as acetate and phosphate. A simple color change detection by the naked-eye using paper-strip for a biologically relevant fluorine (F–) anion in water is a challenge. New non-planar push–pull chromophore involving intramolecular charge-transfer (ICT) from urea donor in 2,3-disubstituted-1,1,4,4-tetracyanobuta-1,3-diene (TCBD) turns out to be an efficient system for detecting F– ion giving various output signals. But, replacing phenyl (Ph) at C 3 -position with 4-(dimethylamino)phenyl (DMA) as well as hydrogen (H) have led to the absence of colorimetric and fluorometric detections due to the masking and quenching nature of the ICT by the DMA. NMR and electrochemical studies revealed that the sensing mechanism is governed by H-bonding as well as the deprotonation of N H attached with TCBD moiety which reduces the HOMO–LUMO gap and causes the dramatic color change. Coupled with excellent sensitivity (3 ppm) and specificity towards F–, a successful demonstration of cheap tissue paper-based visual strip-detection in aqueous phase is presented. [ABSTRACT FROM AUTHOR]

Seven composite models of meta-aramid fibers with different moisture contents were studied using molecular dynamics simulation. The effects of moisture on the thermal stability and mechanical properties of the fibers and their mechanisms were analyzed, considering characteristics such as hydrogen bonding, free volume, mean square displacement, and mechanical parameters. The simulation results showed that the large number of hydrogen bonds between water molecules and meta-aramid fibers destroyed the original hydrogen-bond network. Hydrogen bonds between the molecular chains of meta-aramid fibers were first destroyed, and their number decreased with increasing moisture content. The free volume of the fibers thereby increased, the interactions between fiber chains weakened with increasing moisture content, and the fiber chain movement intensified accordingly. The ratio of diffusion coefficients of the water molecules to moisture contents of the composite models increased linearly, and the water molecule diffusion increased, which accelerated the rate of damage to the original hydrogen-bond network of the meta-aramid fibers and further reduced their thermal stability. In general, the mechanical properties of the composites were negatively related to their moisture content. [ABSTRACT FROM AUTHOR]

Internal sizing agents make it possible to prepare water-resistant paper from an aqueous suspension comprising water-loving fibers and an emulsified hydrophobic agent. Why doesn't the hydrophobic treatment get in the way of inter-fiber bonding? The answer appears to involve the order in which nano-scale events happen during the manufacture of paper. It appears that the inter-fiber bonded areas develop first. Molecular distribution of the hydrophobic agents appears to happen later, especially during the later stages of evaporative drying. The topic seems to be crying out for someone to carry out appropriate experiments to shed more light on the mechanism. [ABSTRACT FROM AUTHOR]

The dynamic mechanical responses of Scots pine, paper, PA6, cellophane, PVAc and PUR samples subjected to changes in the relative humidity of the surrounding air from 5 to 85% and vice versa have been analysed semiquantitatively on the basis of coupled non-linear rate equations for the moisture concentration in the sample as a function of the time. Important characteristics of the diffusion of moisture into and out of the samples have been studied by measuring the sample weight as a function of time. Moisture sorption results in sample swelling in Scots pine, paper, PA6, cellophane and PUR, for all of which mechanical loss peaks were detected. For PVAc, which does not bind moisture at load-bearing hydrogen bonding sites, no mechanical loss peak could be found. Characteristic of the mechanical loss at low vibration frequencies (0.01 to 1 Hz) is a peak immediately following a change in relative humidity for all studied sample materials except PVAc. This peak is almost certainly due to modulation of the number of load-bearing hydrogen bonds in the material. The relation between the width of the mechanical loss peak and the duration of the moisture sorption and desorption processes is interpreted according to an accepted model of two water molecule binding modes, one in which load-bearing hydrogen bonds are broken unimolecularly by water molecules and one in which further water molecules form clusters on the already unimolecularly bound water. © 1998 Chapman & Hall [ABSTRACT FROM AUTHOR]

[Display omitted] • Introduce the end-blocked structure into the water-based functional polyurethane segments applied as a "latent cross-linker" for surface sizing, • A novel compound sizing system containing water-based blocked polyurethane and polyvinyl alcohol, • Chemical bonding and hydrogen bonding between highly active isocyanate groups and paper fiber after unblocking, • Application of water-based blocked polyurethane in surface sizing of special paper. Efficient improvement of paper strength while optimized sizing technique remains challenging and fascinating since specialty paper are required to low-cost, high printing quality and environmental sustainability. Herein, a novel controlled reactivity polyester glycol-based cross-linker (TBPU) applied in paper surface sizing was exploited by simple two-steps polymerization and blending process. An end-blocked structure design strategy of containing densely distributed multiple soft segments and active hydrogen nucleophilic segments (Butanone oxime, MEKO as end closure units) in isocyanate dispersion was achieved to address the scarcity of mechanical properties and the inconvenient in surface-sizing progress. TBPU can block the NCO groups in IPDI segments at 60 °C, and NCO groups can be deblocked at the temperature higher than 110 °C, which endow TBPU with latent cross-linking property. Afterward, we took advantage of the structural feature of polyhydroxy compounds and the adhesion to cellulose via using polyvinyl alcohol (PVA) as a blending component to form TBPU/PVA emulsion. The organization of NCO groups react with hydroxyl groups, carbamate groups cross-linked with hydrogen bonds, and crystallized PCL segments generates phase-separated hierarchical domains. Serving as high-reactivity paper-sizing fillers capable of cross-linking and disintegration under an external change of temperature, the hierarchical domains can strengthen the specialty papers and enhance their water resistance and ink adhesion. The influences of TBPU content, PVA content and NCO/ OH molar ratio on the physicochemical properties of the resultant emulsions and sized paper have been investigated. As a result, the paper sized with TBPU-1.6/PVA emulsion exhibit a tensile index of ≈107.19 Nm/g, a tearing index of ≈11.79 m N • m2/g, a folding resistance of ≈4511 s, an optimum blending temperature of 70 °C and exceptional cooperation ratio with PVA and TBPU (4.0 wt%, 3.0 wt%), which are 1.649 times, 1.966 times, and 2.652 times than those of untreated papers (65 Nm/g, 6 m N • m2/g, 1701 s). Furthermore, sizing liquid can be conveniently applied and recycled due to their excellent environmental friendliness and Biodegradability, this work provides a promising solution for optimizing surface sizing technology. [ABSTRACT FROM AUTHOR]

Paper-based test strips with on-site visual detection have become a hot spot in the field of target detection. Yet, low specific surface area and uneven deposition limit the further application of test strips. Herein, a novel "turn-on" ratio of molecularly imprinted membranes (Eu@CDs-MIMs) was successfully prepared based on a Eu complex-doped polyvinylidene fluoride membrane for the selective, rapid and on-site visual detection of norfloxacin (NOR). The formation of surface-imprinted polymer-containing carbon dots (CDs) improves the roughness and hydrophilicity of Eu@CDs-MIMs. Fluorescence lifetimes and UV absorption spectra verified that the fluorescence enhancement of CDs is based on the synergistic effect of charge transfer and hydrogen bonding between CDs and NOR. The fluorescent test strip showed a linear fluorescent response within the concentration range of 5–50 nM with a limit of detection of 1.35 nM and a short response time of 1 min. In comparison with filter paper-based test strips, Eu@CDs-MIMs exhibit a brighter and more uniform fluorescent color change from red to blue that is visible to the naked eye. Additionally, the applied ratio fluorescent test strip was combined with a smartphone to translate RGB values into concentrations for the visual and quantitative detection of NOR and verified the detection results using high-performance liquid chromatography. The portable fluorescent test strip provides a reliable approach for the rapid, visual, and on-site detection of NOR and quinolones. [ABSTRACT FROM AUTHOR]

Most reported wearable electronic devices lack self-healing chemistry and flexible function to maintain stable energy output while irreversible damages and complex deformations. In this work, we report a dual-dynamic network electrolyte synthesized by micellar elastomers introduced into strong hydrogel matrix. The gel electrolyte is fabricated by physically cross-linking the borax-polyvinyl alcohol (B-PVA) network as tough matrix and poly (ethylene oxide) (PEO)-poly (propylene oxide) (PPO)-poly (ethylene oxide) (Pluronic) to frame elastic network, followed by immersion in potassium chloride solution. Under the action of dynamic borate ester bond and multi-network hydrogen bond, the as-prepared electrolyte exhibits high stretchability (1535%) and good self-healing efficiency. Based on the electrolyte, we assemble the interfacial compatible micro-supercapacitor (MSC) by multi-walled carbon nanotubes (MWCNT) interdigital electrode printed on cellulosic paper by direct ink writing (DIW) technique. Thanks to the large specific area and compressive deformation resistance of cellulosic paper, the MSC with tightly interfacial contact achieves high volumetric capacitance of 801.9 mF cm−3 at the current density of 20 μA cm−2. In the absence of stimulation of the external environment, the self-healing MSC demonstrates an ideal capacity retention (90.43%) after five physical damaged/healing cycles. Our research provides a clean and effective strategy to construct wearable MSC. [ABSTRACT FROM AUTHOR]

Cellulosic insulation paper is usually used in oil-immersed transformer insulation systems. In this study, the molecular dynamics method based on reaction force field (ReaxFF) was used to simulate the pyrolysis process of a cellobiose molecular model. Through a series of ReaxFF- Molecular Dynamics (MD) simulations, the generation path of ethanol at the atomic level was studied. Because the molecular system has hydrogen bonding, force-bias Monte Carlo (fbMC) is mixed into ReaxFF to reduce the cost of calculation by reducing the sampled data. In order to ensure the reliability of the simulation, a model composed of 20 cellobioses and a model composed of 40 cellobioses were respectively established for repeated simulation in the range of 500–3000 K. The results show that insulating paper produced ethanol at extreme thermal fault, and the intermediate product of vinyl alcohol is the key to the aging process. It is also basically consistent with others' previous experiment results. So it can provide an effective reference for the use of ethanol as an indicator to evaluate the aging condition of transformers. [ABSTRACT FROM AUTHOR]

In this study, hexagonal boron nitride nanosheets enriched with hydroxyl groups (h-BN-OH) were successfully grafted on the surface of cellulose fibers after the simple and effective exfoliation and oxidation of bulk h-BN. OH groups of h-BN-OH and the ones presented on the surface of cellulose fibers interacted via hydrogen bonding. Both spectroscopic (FT-IR, XRD) and microscopic (TEM, SEM, and atomic force microscopy (AFM)) methods results proved the successful functionalization of the cellulose fibers with the nanomaterial. Modified cellulose fibers were used to prepare paper sheets samples with different concentrations of the nanomaterial (1 wt %, 2 wt %, and 3 wt %). All the samples were tested for the antibacterial properties via the colony forming unit method and exhibited good performance against both Gram-negative (E. coli) and Gram-positive (S. epidermidis) model bacteria. Additionally, the influence of the volume of working bacterial suspension on the antibacterial efficiency of the obtained materials was examined. The results showed significantly better antibacterial performance when the volume of bacterial suspension was reduced. Mechanical properties of the paper samples with and without nanofiller were also characterized. Tensile strength, tearing strength, and bursting strength of the paper samples containing only 2 wt % of the nanofiller were improved by 60%, 61%, and 118% in comparison to the control paper samples, respectively. Furthermore, the nanofiller improved the thermal properties of the composite paper—the heat release rate decreased by up to 11.6%. Therefore, the composite paper can be further explored in a wide range of antibacterial materials, such as packaging or paper coatings [ABSTRACT FROM AUTHOR]

In many of its current and potential applications, technologists treat the surface of cellulose to render it more hydrophobic. By use of a variety of hydrophobic sizing treatment strategies, the bulk cellulose phase becomes covered up with a layer having lower polarity and less inclination to interact with water. Often, the goal is to use a relatively low amount of additive to cover up or change just the surface of the cellulosic material, while still benefiting from the strength, recyclability, relatively low cost, and other favorable features of the bio-based material. But what often gets forgotten is that the hydrophilic nature of pure cellulose is not very high, and there are ways to manipulate such characteristics without reacting the material or covering it up. Sometimes reacting the cellulose with hydrophobic substituent groups appears to make it more water-loving. So, when thinking broadly of processing options for new applications, there are several contrasting approaches to consider. [ABSTRACT FROM AUTHOR]

Nitrogen doped fluorescent carbon dots (N-CDs) with high quantum yield (QY=87. 76%) were synthesized by solvothermal method using diphenylamino-4-benzaldehyde and o-phenylenediamine as raw materials and ethanol as solvent. The optical properties of N-CDs in organic solvents and aqueous solutions were investigated, indicating that N-CDs have good solvent dependence and chemical stability. The addition of water constructed a hydrogen bonding grid in N-CDs, thereby achieving a redshift in emission wavelength, and the N-CDs solution changes from blue to yellow. Furthermore, based on the reversible color change from blue to yellow of N-CDs fluorescent test strips, a portable air humidity visualization detection test strip was prepared. In addition, N-CDs can also be used for fluorescent ink, writing paper, and fluorescent flexible films, which expanding their applications in information transmission, advanced anti-counterfeiting encryption, and solid-state fluorescence. [ABSTRACT FROM AUTHOR]

The properties of insulation paper immersed in ageing-retardant oil and mineral oil were studied through a 264 days ageing experiment. Measurements of the color of the oil, the furfural concentration in the oil, water concentration, the degree of polymerization, and the acid concentration in the paper were performed. The results show that the ageing-retardant oil cannot only resist the oxidation of the oil itself, but also the ageing of the paper immersed within. The relevant inhibition mechanisms were studied. This paper demonstrates the ageing-retardant oil is capable of bounding water molecules. In addition, the esterification, which can resist the hydrolysis of the insulation paper, was studied through infrared spectrum analysis. Furthermore, this paper proposes that the combination of esterification and the hydrogen bonds will contribute to the anti-ageing ability. [ABSTRACT FROM PUBLISHER]

This paper deals with the synergy between Nuclear Magnetic Resonance (NMR) spectroscopic investigations and DFT calculations, mainly of NMR parameters. Both the liquid and the solid states are discussed here. This text is a mix of published results supplemented with new findings. This paper deals with examples in which useful results could not have been obtained without combining NMR measurements and DFT calculations. Examples of such cases are tautomeric systems in which NMR data are calculated for the tautomers; hydrogen-bonded systems in which better XH bond lengths can be determined; cage compounds for which assignment cannot be made based on NMR data alone; revison of already published structures; ionic compounds for which reference data are not available; assignment of solid-state spectra and crystal forms; and the creation of libraries for biological molecules. In addition to these literature cases, a revision of a cage structure and substituent effects on pyrroles is also discussed. [ABSTRACT FROM AUTHOR]

The influence of the thermal field of a transformer during operation on the thermal stability of meta-aramid insulation paper was studied through molecular dynamics simulations. Models of the crystalline and amorphous regions of meta-aramid fibers were constructed using known parameters. The model of the crystalline area was verified by comparing X-ray diffraction results with experimental data. The reasonableness of the simulation results was judged by the variation of energy, temperature, density, and cell size in relation to the dynamic time. The molecular dynamics simulations revealed that the modulus values in the crystalline regions were two to three times higher than those in the amorphous regions at various temperatures. In addition, the incompressibility, rigidity, deformation resistance, plasticity, and toughness of the crystalline regions were obviously higher than those of amorphous regions, whereas the toughness of the amorphous regions was better than that of the crystalline regions. The mechanical parameters of both the crystalline and amorphous regions of meta-aramid fibers were affected by temperature, although the amorphous regions were more sensitive to temperature than the crystalline regions. The molecular chain motion in the crystalline regions of meta-aramid fibers increased slightly with temperature, whereas that of the amorphous regions was more sensitive to temperature. Analyzing hydrogen bonding revealed that long-term operation at high temperature may destroy the structure of the crystalline regions of meta-aramid fibers, degrading the performance of meta-aramid insulation paper. Therefore, increasing the crystallinity and lowering the transformer operating temperature may improve the thermal stability of meta-aramid insulation paper. However, it should be noted that increasing the crystallinity of insulation paper may lower its toughness. These study results lay a good foundation for further exploration of the ways to improve the performance of meta-aramid insulation paper. [ABSTRACT FROM AUTHOR]

Deinked pulp fibers produced by three kinds of deinking processes, alkaline deinking, neutral deinking, and enzymatic deinking, were studied by Scanning Electron Microscope (SEM), Fourier Transform Infrared Spectrometer (FTIR), X-ray Diffraction (XRD), and Cross-Polarization Magic Angle Spinning Carbon-13 Nuclear Magnetic Resonance (CP/MAS 13C-NMR). There were remarkable differences in both macroscopic and microscopic structure between the samples. SEM images showed that the effects of deinking processes on fiber morphology were obvious and the influences of alkaline deinking were the most apparent. FTIR analysis indicated that the content of intermolecular hydrogen bonds increased by 22.63%, 9.42%, and 14.40% after the alkaline deinking process, neutral deinking process, and enzymatic deinking process, respectively. XRD revealed that the average width of crystallite size in the (002) lattice plane was decreased after different deinking processes, in accordance with the change tendency of cellulose crystallinity. CP/MAS 13C NMR combined with spectral fitting demonstrated that the content of different cellulose polymorphs changed during deinking processes. The increase of WRV was attributed to changes in the hydrogen bonding patterns and cellulose supramolecular structure. [ABSTRACT FROM AUTHOR]

This review summarizes the proposed mechanisms for irreversible coalescence of cellulose microfibrils within fibers during various common industrial treatments for chemical pulp fibers as well as the methods to evaluate it. It is a phenomenon vital for cellulose accessibility but still under considerable debate. The proposed coalescence mechanisms include irreversible hydrogen bonding. Coalescence is induced by high temperature and by the absence of obstructing molecules, such as water, hemicelluloses, and lignin. The typical industrial processes, in the course of which nano-scale coalescence and possible aggregation of cellulose microfibrillar elements occurs, are drying and chemical pulping. Coalescence reduces cellulose accessibility and therefore, in several instances, the quality of cellulose as a raw material for novel products. The degree of coalescence also affects the processing and the quality of the products. For traditional paper-based products, the loss of strength properties is a major disadvantage. Some properties lost during coalescence can be restored to a certain extent by, e.g., beating. Several factors, such as charge, have an influence on the intensity of the coalescence. The evaluation of the phenomenon is commonly conducted by water retention value measurements. Other techniques, such as deuteration combined with FTIR spectroscopy, are being applied for better understanding of the changes in cellulose accessibility. [ABSTRACT FROM AUTHOR]

The present work involves experimental and computational investigations into the density of pure and mixed states of ethanolamine (ET) and 2-amino-2-methyl-1-propanol (AMP) under a pressure of 1 atm and temperatures ranging from 293.15 K to 333.15 K The density data were used to derive the excess molar volume, thermal expansion coefficient, and isothermal coefficient of pressure excess molar enthalpy. The Redlich-Kister equation was employed to calculate the excess molar and its accompanying coefficients. In the gas phase, density functional theory (DFT) was utilized to explore the most stable structures of ET … ET, AMP … AMP, and the ET … AMP mixture. Molecular dynamics simulation (MD) was used to calculate the structural properties of these mixtures in the liquid phase. Radial distribution function (RDFs) combined distribution function (CDF) and spatial distribution function (SDF) in different mole fractions calculated in the liquid phase. The intramolecular and intermolecular interactions of ethanolamine and AMP were obtained using the radial distribution function in different molar fractions. It was found that the ethanolamine molecule has a greater tendency to form intramolecular hydrogen bonds, while the AMP molecule has a greater tendency to form intermolecular hydrogen bonds., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)

The accurate discovering and monitoring of 3,4-methylenedioxymethamphetamine (MDMA) are especially important because of its substantial toxicity and potential harm to human and the ecological systems. Three types of polymerized deep eutectic solvents functionalized magnetic biochar (MBC@poly (AA/AAC/AAm-ChCl)) were successfully synthesized to adsorb MDMA. The isotherm and kinetic data confirmed that MBC@poly (AAm-ChCl) had the strongest adsorption capacity, and the order of adsorption capacity is as follow: MBC@poly(AAm-ChCl) > MBC@poly(AA-ChCl) > MBC@poly(MAA-ChCl), which also revealed that the adsorption was heterogeneous multi-layer chemisorption. The findings of the characterizations manifested that MBC@poly(AAm-ChCl) was the optimal adsorbent owning to its higher nitrogen content, resulting in the formation of a greater number of hydrogen bonds. Due to the strong hydrogen bonding effect of CO and -NH 2 functional groups, MBC@poly(AAm-ChCl) exhibited the high selectivity towards MDMA under the coexistence of multiple chemical substances, and excellent adsorption performance over the pH range of 4-11. Urea as a hydrogen bond inhibitor further confirmed MBC@poly(AAm-ChCl) had high-density active hydrogen bonding sites. Furthermore, utilizing density functional theory (DFT) for simulating adsorption both before and after the process verified that the high selectivity of MBC@poly(AAm-ChCl) attributed to the formation of the dual-configured hydrogen bonds. This study provides support for the production of highly selective biochar for use in pretreatment during drug detection., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

Aiming at shedding light on the molecular interactions in deep eutectic solvents (DESs), the DESs based on tetrabutylammonium bromide (TBAB) as hydrogen bond acceptor (HBA) and carboxylic acids (CAs) (formic acid (FA), oxalic acid (OA), and malonic acid (MA)) as hydrogen bond donor (HBD) were investigated by both experimental and theoretical techniques. The thermal behaviors of the prepared DESs were investigated by differential scanning calorimetry (DSC) method. In order to study the hydrogen bond formation between the DESs constituents, the FT-IR analysis was carried out. The large positive deviations of the iso solvent activity lines of ternary HBA + HBD + 2-propanol mixtures determined by the isopiestic technique from the semi-ideal behavior indicate that CAs interact strongly with TBAB and therefore they can form DESs. Molecular dynamics (MD) simulations were performed to present an atomic-scale image of the components and describe the microstructure of DESs. From the MD simulations, the radial distribution functions (RDFs), coordination numbers (CNs), combined distribution functions (CDFs), and spatial distribution functions (SDFs) were calculated to investigate the interaction between the components and three-dimensional visualization of the DESs. The obtained results confirmed the importance of hydrogen bonds in the formation of TBAB/CAs DESs., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)

Context: Amino acids are a highly effective and environmentally friendly adsorbent for SO 2 . However, there has been no comprehensive study of the binding modes between amino acids and SO 2 at the molecular level. In this paper, the binding modes of three amino acids (Asp, Lys, and Val) with SO 2 are studied comprehensively and in detail using quantum chemical calculations. The results indicate that each amino acid has multiple binding modes: 22 for Asp, 49 for Lys, and 10 for Val. Both the amino and carboxyl groups in amino acids, as well as those in side chains, can serve as binding sites for chalcogen bonds. The binding energies range from - 6.42 to - 1.06 kcal/mol for Asp, - 12.43 to - 1.63 kcal/mol for Lys, and - 7.42 to - 0.60 kcal/mol for Val. Chalcogen and hydrogen bonds play a crucial role in the stronger binding modes. The chalcogen bond is the strongest when interacting with an amino group, with an adiabatic force constant of 0.475 mDyn/Å. Energy decomposition analysis indicates that the interaction is primarily electrostatic attraction, with the orbital and dispersive interactions dependent on the binding mode., Methods: Amino acids and complexes of amino acids with SO 2 were used to do semi-empirical MD using Molclus combined with xtb at the GFN2 level. Optimization and frequency calculations of the structures were conducted using density-functional theory (DFT) B3LYP/6-311G* (with DFT-D3 correction). Single-point energy calculations were performed for all structures using DLPNO-CCSD(T)/aug-cc-pVTZ with tightPNO. Further analysis of the structures was conducted using ESP, AIM, IGMH, and sob-EDA to gain a deeper understanding of the interactions between amino acids and SO 2 ., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

TAT rhodopsin binds Ca 2+ near the Schiff base region, which accompanies deprotonation of the Schiff base. This paper reports the Ca 2+ -free and Ca 2+ -bound structures of TAT rhodopsin by molecular dynamics (MD) simulation launched from AlphaFold structures. In the Ca 2+ -bound TAT rhodopsin, Ca 2+ is directly coordinated by eight oxygen atoms, four oxygens of the side chains of E54 and D227, and four oxygens of water molecules. E54 is not involved in the hydrogen-bonding network of the Ca 2+ -free TAT rhodopsin, while flipping motion of E54 allows Ca 2+ binding to TAT rhodopsin with deformation of helices observed by FTIR spectroscopy. The hydrogen-bonding network plays a crucial role in maintaining the Ca 2+ binding, as mutations of E54, Y55, R79, Y200, E220, and D227 abolished the binding. Only T82V exhibited the Ca 2+ binding like the wild type among the mutants in this study. The molecular mechanism of Ca 2+ binding is discussed based on the present computational and experimental analysis.

The interactions of the micro-mechanism of hydroxymethanesulfonic acid (HMSA) with the typical small organic molecule in atmospheric (X = methanol, formaldehyde, formic acid, methyl formate, dimethyl ether, acetone) has been investigated by density functional theory (DFT), quantum theory of atoms in molecules (QTAIM), Generalized Kohn-Sham Enery Decomposition Analysis (GKS-EDA) and the atmospheric clusters dynamic code (ACDC). The results of DFT show that the stable six- to eight-membered ring structures are easily formed in HMSA-X clusters. According to the topological analysis results of the AIM theory and the IRI method, a strong hydrogen bonding interaction is present in the complex. GKS-EDA results show that electrostatic energy is the main contributor to the interaction energy as it accounts for 51 %-55 % of the total attraction energy. The evaporation rates of HMSA-HMSA and HMSA-HCOOH clusters were much lower than those of the other HMSA complexes. In addition, the Gibbs energy of formation (ΔG) of HMSA-X dimers is investigated under atmosphere temperature T = 217-298 K and p = 0.19-1.0 atm, the ΔG decreased with decreasing of the atmosphere temperature and increased with the decrease of atmospheric pressure, indicating that the low temperature and high pressure may significantly facilitate to the formation of dimers., Competing Interests: Declaration of competing interest First of all, thank you very much for your busy schedule to view the submitted manuscripts. I confirm that this manuscript has not been submitted to some other journal. There are no financial conflicts to declare, I guarantee that the above statement is true, and I shall bear corresponding responsibilities arising from any violation of the statement therefrom. All data is provided in full in the results section of this paper. I guarantee that the above statement is true, and I shall bear corresponding responsibilities arising from any violation of the statement therefrom., (Copyright © 2024 Elsevier Inc. All rights reserved.)

In this research, the wetting behavior of SiO 2 modified with dodecyltrimethoxysilane (DTMS) was explored using both experimental and molecular dynamics (MD) simulation approaches. The experimental results reveal that DTMS can chemically bond to the SiO 2 surface, and the contact angle (CA) reaches the maximum value of 157.7° when the mass of DTMS is twice that of SiO 2 . The different wetting behaviors caused by DTMS grafting were analyzed by CA fitting, ionic pairs, concentration distribution, molecule orientation, and interfacial interaction energy. The results demonstrate that a 25 % DTMS grafting rate resulted in a maximum CA of 158.2°, which is ascribed to the disruption of interfacial hydrogen bonding and changes in the hydration structure caused by DTMS grafting. Moreover, the above hydrophobic SiO 2 model shows a slight decrease in CA as the water temperature increases, which is consistent with the experimental findings. In contrast, an opposite change was observed for the pristine SiO 2 model. Although the higher water temperature enhances the diffusion capacity of water molecules in both models, the difference in interfacial interactions is responsible for the change in CA. We hope this finding will contribute to a deeper understanding of the wetting adjustment of SiO 2 ., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)

Deep eutectic solvents (DESs) composed of choline chloride (ChCl) and ascorbic acid (AA) were investigated using the molecular dynamics (MD) simulations. The analyses of the configuration, radial distribution function (RDFs), coordination number, spatial distribution function (SDFs), interaction energies, hydrogen bond number, and self-diffusion coefficient of the ChCl/AA binary systems of different concentrations showed that the stability of the hydrogen bond network and the mutual attraction between systems were the strongest at the experimental eutectic concentration (molar ratio of 2:1). In our simulated temperature range from 303.15 to 353.15 K, the hydrogen bonding network of ChCl/AA DES does not undergo considerable alterations, indicating that its stability was insensitive to temperature. In addition, the influence of the water content on the ChCl/AA DES system was further investigated. The simulated results revealed that the water molecules could disrupt the formation of the hydrogen bonding network by occupyin positions that are essential for the formation of hydrogen bonds within the DES system., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)

The impact of the chalcogen atomic electronegativity (O, S, and Se atoms) of new organic molecules on excited-state dynamical reactions is self-evident. Inspired by this kind of distinguished photochemical characteristic, in this work, we performed a computational investigation of chalcogen-substituted 3,6-bis(4,5-dihydroxyoxazo-2-yl)benzene-1,2-diol (BDYBD) derivatives (i.e., BDYBD-O, BDYBD-S, and BDYBD-Se). In this paper, we pay close attention to characteristic BDYBD derivatives that contain intramolecular double hydrogen bonds (O1–H2···N3 and O4–H5···N6). The main goal of this study was to explore how changes in atomic electronegativity affect the way hydrogen bonds interact and how excited molecules affect transfer protons. We go into further detail in the main text of the paper. By fixing our attention to geometrical variations and infrared (IR) vibrational spectra between the S0 and S1 states, exploring hydrogen bonding behaviors using the core-valence bifurcation (CVB) index, and simulating hydrogen bonding energy (EHB) via the atom in molecule (AIM) method, we clarified the photo-induced strengthened dual hydrogen bonding interactions that facilitate the excited-state dual-proton transfer (ESDPT) behavior of BDYBD derivatives. The reorganization of charge stemming from photoexcitation further verifies the tendencies of ESDPT reactions. We relied on constructing potential energy surfaces (PESs) by adopting a restrictive optimization approach, and herein, we finally clarify the gradual ESDPT mechanism of BDYBD derivatives. Particularly, we confirm that the variation in chalcogen atomic electronegativity has a regulatory effect on the ESDPT behavior of BDYBD derivatives; that is, the lower the atomic electronegativity, the more favorable it is for the gradual ESDPT reaction. [ABSTRACT FROM AUTHOR]