Surface Interactions Research Articles

Elastic mode expansion in smoothed particle hydrodynamics framework for hydroelasticity and validation with 3D hydroelastic wedge impact experiments

To perform an efficient hydroelastic simulation with violent free surface interactions, we extend δ+ SPH to elastic modes of a floating structure through GPU parallelization, which includes the correction of velocity divergence with the deformation and computation of the structure's strain. Free surface interaction is supplemented with a segmented particle shifting and tensile instability correction. We validate the developed hydroelastic simulation for experiments of elastic wedge impacts with aluminum and composite panels. Through comparative analysis with different deadrise angles and impact velocities, we find that the improved free surface interactions reduce early separation from the deforming panels, leading to better prediction of the wedge acceleration and reasonably well-matched profiles of the free surface and panel deformation. The marginal difference is attributable to the water passing through the gaps of the physical test model built in three dimensions, which is absent in the simulation setup. Comparing strain time series, measured at two locations on the elastic panels, through three sets of simulations in different dimensions of the simulation set-up and mode shapes, we see that three-dimensional simulation with correct mode shapes in three dimensions accurately predicts the strain time series at both locations as well as the wedge acceleration. The hydroelastic simulation through the modal expansion in GPU parallelization can be utilized to efficiently predict various hydroelastic phenomena with violent free surface interactions.

Structural proteomics defines a sequential priming mechanism for the progesterone receptor.

The progesterone receptor (PR) is a steroid-responsive nuclear receptor with two isoforms: PR-A and PR-B. Disruption of PR-A:PR-B signaling is associated with breast cancer through interactions with oncogenic co-regulatory proteins (CoRs). However, molecular details of isoform-specific PR-CoR interactions remain poorly understood. Using structural mass spectrometry, we investigate the sequential binding mechanism of purified full-length PR and intact CoRs, steroid receptor coactivator 3 (SRC3) and p300, as complexes on target DNA. Our findings reveal selective CoR NR-box binding by PR and unique interaction surfaces between PR and CoRs during complex assembly, providing a structural basis for CoR sequential binding on PR. Antagonist-bound PR showed persistent CoR interactions, challenging the classical model of nuclear receptor activation and repression. Collectively, we offer a peptide-level perspective on the organization of the PR transcriptional complex and infer the mechanisms behind the interactions of these proteins, both in active and inactive conformations.

New insight into pore characteristics for cake layers formed on nanocomposite membranes: Effect of membrane surface fractality

Over the past two decades, there has been extensive research that attempts to relate membrane's performance to its surface roughness. However, applicability of this approach to nanocomposite membranes is questionable, given the highly diverse membrane structures. In this study, three types of carbon nanotube composite membranes (CNT_S, CNT_M, and CNT_L) were prepared and used to filter fluorescent polystyrene particles under favorable surface interaction conditions. The resulting cake structures were imaged using laser confocal microscopy and analyzed for pore characteristics. It was found that cake layers with lower porosity and smaller average pore size also had more tortuous and complex pore channels, leading to lower water permeability. Moreover, simulations of the cake layers with a pore network model reveal that pore radius and throat length are key factors affecting water permeability. Further application of the machine learning (ML) model accurately predicts cake permeability based on the 3D fractal dimension (2.44–2.81), anisotropy (0.64–0.81) and porosity (0.3–0.71) of the pore space and R2 of the test set reaches 0.96. Finally, the Weierstrass-Mandelbrot equation is applied to describe the self-similar fractal surfaces possessed by the CNT membranes. The respective fractal dimensions of three membrane surfaces (Df) are 2.31, 2.11 and 2.57. At a Df value of 2.31, the cake layer exhibits greater pore homogeneity and connectivity, and thus higher water permeability. Overall, this study revealed the fractal nature of CNT membrane surface and its relevance to pore structure and water permeability of the cake layers.

Tailoring Wetting Ridge Dynamics on Hybrid Acrylic Polymers: The Impact of Mechanical Properties on Continuous Wetting.

This study examined the relationships among the wetting speed, the polymer mechanical properties, and the resulting deformation characteristics of various graft copolymers synthesized from acrylic monomers and acrylated l-lactide and ε-caprolactone macromonomers (MMs). The mechanical properties of the polymer films were manipulated with minimal impact on their static contact angles with water by varying their MM composition. The focus was on wetting speeds prior to the onset of stick-slip behavior, where ridges were smoothly pulled over the surfaces, thereby producing a transient deformation indicative of a wave pulse. The height of the propagated ridge structures quickly converged to a steady-state value, depending on the wetting speed and polymer properties, regardless of the initial size. The results show that the propagated ridge height correlates with the wetting speed, and the data are well fitted by the Kelvin-Voigt model, which yields two key parameters: the maximum ridge height at the limit of zero velocity and the characteristic wetting speed. Both parameters correlated linearly with the lactide content in the MMs, and the characteristic wetting speed correlated linearly with crossover frequencies from the rheological master curves of the polymers. Furthermore, the characteristic wetting speed was correlated with the peel force required to remove polymer films from the steel plates, establishing a connection between dynamic wetting and adhesive behavior. Our findings shed light on the interdependence between the material composition, mechanical properties, and wetting behavior. The insights presented offer significant potential for designing materials with controlled wetting properties, particularly for applications where capillary flow and surface interactions play critical roles.

Adaptive protein coevolution preserves telomere integrity.

Many essential conserved functions depend, paradoxically, on proteins that evolve rapidly under positive selection. How such adaptively evolving proteins promote biological innovation while preserving conserved, essential functions remains unclear. Here, we experimentally test the hypothesis that adaptive protein-protein coevolution within an essential multi-protein complex mitigates the deleterious incidental byproducts of innovation under pressure from selfish genetic elements. We swapped a single, adaptively evolving subunit of a telomere protection complex from Drosophila yakuba into its close relative, D. melanogaster . The heterologous subunit uncovered a catastrophic interspecies incompatibility that caused lethal telomere fusions. Restoring six adaptively evolving sites on the protein-protein interaction surface, or introducing the D. yakuba interaction partner, rescued telomere integrity and viability. Our in vivo , evolution-guided manipulations illuminate how adaptive protein-protein coevolution preserves essential functions threatened by an evolutionary pressure to innovate.

C2-Linked Arabinose-Functionalized Polystyrene Microbeads Selectively Target Staphylococcus aureus.

Carbohydrates play pivotal roles in the first stages of microbial infections and can be exploited as decoys to hijack the interactions between bacteria and the host cell. Multivalent glycan probes mimicking the natural presentation of glycans in living cells have been successfully employed to study fundamental carbohydrate/protein interactions in microbial systems; however, most pathogenic glycan receptors exhibit a shared specificity for commonly found sugars present in both healthy and pathogenic cells, posing a challenge for target selectivity. In this study, we report the synthesis of a small library of d-arabinose multivalent probes, a sugar absent in human physiology, and their evaluation in a bacteria agglutination assay using cluster analysis. Our findings reveal preferential binding to Staphylococcus aureus of C2-linked arabinose moieties over C1- or C5-linked probes, underscoring the importance of glycan presentation in targeting specificity. Furthermore, we demonstrate the selectivity of the C2-linked probe toward S. aureus across a panel of common bacterial pathogens. Additionally, these probes are able to disrupt biofilm formation in S. aureus SH1000, thereby further proving the cell surface interactions with S. aureus.

Nanoconfined multiscale heat transfer analysis of hybrid nanofluid flow with magnetohydrodynamic effect and porous surface interaction

Nanoconfined multiscale heat transfer analysis of hybrid nanofluid flow with magnetohydrodynamic effect and porous surface interaction

Correlation between proprioception, functionality, patient-reported knee condition and joint acoustic emissions.

Non-invasive assessment of joint status using acoustic emissions (AE) is a growing research area that has the potential to translate into clinical practice. The purpose of this study is to investigate the correlation of the knee's AE with measures of proprioception, self-assessment, and performance, as it can be hypothesised that, AE parameters will correlate with joint function metrics due to AE being recorded during interaction of the articular surfaces. Threshold to detect passive motion (TTDPM), Knee Osteoarthritis Outcome Scores (KOOS) and 5 times sit-to-stand test (5STS) were collected from 51 participant. Knee AE were recorded during cycling with 30 and 60 rpm cadences using two sensors in different frequency ranges and three modes of AE event detection. Weak (0.297, p = 0.048) to moderate (0.475, p = 0.001) Spearman's correlations were observed between longer 5STS time and AE parameters (i.e. higher median absolute energy, signal strength, longer AE event rise time and duration). Similarly, AE parameters shown correlation with lower KOOS, especially in the "Function in Sports and Recreation" and "Activities of Daily Living" subscales with correlation coefficients for higher median amplitude up to 0.441, p = 0.001 and 0.403, p = 0.004, respectively. The correlation with the TTDPM was not detected for most of the AE parameters. Additionally, a lower frequency sensor and 60 rpm cadence AE recordings showed higher correlations. Considering that this study included subjects from the general population and the number of participants with KOOS <70 was relatively small, higher correlations might be expected for clinically confirmed OA cases. Additionally, different ICCs might be expected for alternative signal parameters and proprioception assessment methods. Overall, the study confirms that AE monitoring offers an additional modality of joint assessment that reflects interaction between cartilage surfaces and can complement orthopaedic diagnostics, especially in the context of remote monitoring, drug testing, and rehabilitation.

Effects of Al doping on structural, optical, morphological, and low-concentration CO2 gas sensing properties of ZnO nanoparticles synthesized by sol-gel method

Abstract This work examines the morphological, structural, optical, and gas-sensing characteristics of ZnO thin films doped with Al that were created by the sol-gel spin coating technique. The thin films, doped with varying aluminum concentrations (0%, 2%, and 5%), were characterized using XRD, UV-visible spectroscopy, and FE-SEM to assess their crystallinity, band gap, and surface morphology. XRD analysis confirmed the incorporation of Al into the ZnO lattice without forming secondary phases, while UV-visible spectroscopy revealed an increase in transmittance and band gap with higher Al doping. FE-SEM images showed a transition from agglomerated grains to smoother surfaces with increased Al content. Gas sensing performance was evaluated using low-concentration CO2 as the target gas. The results demonstrated that Al doping significantly enhances the CO2 sensing response, with the 5% Al-doped ZnO exhibiting the optimal sensitivity due to increased carrier concentration and improved surface interaction. These findings suggest that Al-doped ZnO thin films are promising candidates for efficient CO2 gas sensors, combining enhanced structural and optical properties with superior gas sensing capabilities.

Nanoenabled Self-Assembled Metal-Organic Algaecides Generated Photosynthetic Inhibition and Oxidative Stress for Sustainable Food Security.

Achieving food sustainability is one of the biggest challenges in the new millennium. Plant factory cultivation systems provide an alternative for food sustainability, while they often suffer from algal blooms. The overuse of conventional algaecides has caused significant environmental pollution and concerns about food security. Here, we design a nanoenabled metal-organic algaecide that is self-assembled from natural polyphenols and two functional metal ions for providing shading effects and delivering active ingredients synergistically to suppress algal blooms. Black wattle tannin (BWT) and Fe3+ ions are utilized to develop self-assembled FeBWT nanoalgaecides with significant shading effects for decreasing light transmission (up to 97 %) and effectively inhibiting algal photosynthesis. Further, the FeBWT is functionalized with Cu2+ ions (bimetallic Cu/FeBWT) to target the algal cells and release Cu2+ ions via phenolic-mediated cell surface interactions, thus enhancing the inhibition efficiency. Importantly, the biosafety of Cu/FeBWT is demonstrated through toxicity tests on zebrafish and NIH3T3 cells. In our real-world field test, the Cu/FeBWT demonstrates high algal inhibition performance (>95 %, over 30 days), and enhances the accumulation of food nutrients in model plant lettuces. Collectively, the supramolecular metal-organic nanoalgaecide provides a promise for nanoagrochemical application and promotes food sustainability and security.

Submicrometre spatiotemporal characterization of the Toxoplasma adhesion strategy for gliding motility.

Toxoplasma gondii is a protozoan apicomplexan parasite that uses an adhesion-dependent mode of motility termed gliding to access host cells and disseminate into tissues. Previous studies on Apicomplexa motile morphotypes, including the T. gondii tachyzoite, have identified a cortical actin-myosin motor system that drives the rearward translocation of transmembrane adhesins, thus powering forward movement. However, this model is currently questioned. Here, combining micropatterning and tunable surface chemistry (to edit parasite surface ligands) with flow force and live or super-resolution imaging, we show that tachyzoites build only one apical anchoring contact with the substrate, over which it slides. Furthermore, we show that glycosaminoglycan-parasite interactions are sufficient to promote such force-productive contact and find that the apicobasal flow is set up independent of adhesin release and surface interactions. These findings should enable further characterization of the molecular functions at the T. gondii-substrate mechanosensitive interface and their comparison across apicomplexans.

Synthesis of short-chain fluorocarbon surfactant: Enhancing surface and foam performance through hydrocarbon surfactants compounding

The research of short-chain fluorocarbon surfactants is crucial in effectively and environmentally extinguishing petrochemical fires. In this study, a short-chain fluorocarbon surfactant named 2H,2H-perfluorooctanoic acid sodium salt (PFH-CA) was synthesized, and then characterized its chemical structure, thermal stability, surface activity, and foam property. Subsequently, PFH-CA was compounded with hydrocarbon surfactants including sodium dodecyl sulfate (SDS), dodecyl trimethyl ammonium chloride (DTAC), and N,N-dimethyldodecylamine-N-oxid (OB-2) at different molar ratios. The surface tension, interaction parameters, and foam property of the PFH-CA/hydrocarbon surfactant compounding systems were investigated. The analysis indicates that PFH-CA exhibits excellent surface activity and thermal stability concomitant with poor foam property. Introducing SDS, DTAC, and OB-2 enhances the foam performance and reduces the consumption of PFH-CA through synergistic interactions. Especially, PFH-CA/DTAC (1:4) system possesses the strongest interactions and the best performance, with critical micelle concentration (CMC) and surface tension at CMC (γCMC) of 0.11 mmol/L and 20.90 mN/m, respectively. When concentration of PFH-CA exceeds 0.5 mmol/L, the foaming ability and foam stability stabilize at 30 cm and 90 %, respectively. The enhanced performance of PFH-CA/DTAC system is attributed to the electrostatic attraction between anionic and cationic surfactants, which facilitates the formation of micelles, subsequently leading to better surface activity and foam properties.

Studying the Photoactivity of Ag-Decorated TiO2 Nanotubes with Combined AFM and Raman Spectroscopy

The drive for the development of systems that can simultaneously investigate chemical and morphological information comes from the requisite to fully understand the structure and chemical reactivity relationships of materials. This is particularly relevant in photocatalysis, a field ruled by surface interactions. An in-depth understanding of these complex interactions could lead to significant improvements in materials design, and consequently, in photocatalytic performances. Here, we present a first approach to a combined atomic force microscopy (AFM) and Raman spectroscopy characterization of anodic TiO2 nanotubes arrays decorated with Ag nanoparticle electrodeposition from either the same anodizing organic electrolyte or from an aqueous one. Photocatalytic substrates were used in up to 15 consecutive photocatalysis tests to prove their possible deterioration with reuse. Sample aging can, in principle, produce changes in both the morphology and the chemical compounds that characterize the photocatalyst surface. Adopting multiple characterization techniques, such as a combination of AFM and Raman spectroscopy in an original setup, can profitably enable the observation of surface contamination. A significant drop in photocatalytic activity was observed after 10 cycles on samples where silver was deposited from the organic electrolyte, while the others remained stable. Such a drop was ascribed to photocatalyst deactivation. While in other cases, a simple recovery treatment allowed the initial photoactivity to be restored, this deactivation was not restored even after chemical and thermal cleaning treatments.

Boosting of photocatalytic degradation of Malachite green dye on facile synthesized highly active Ca@TiO2@g-C3N4 photocatalyst: Photocatalytic mechanism and kinetics

The Ca@TiO2@g-C3N4 nanocomposite was synthesized using non-precious components via heat polymerization followed by an ultrasonic power technique. The nanocomposite was extensively characterized. The X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS), and photoluminescence (PL) investigations unequivocally demonstrated the successful synthesis of the Ca@TiO2@g-C3N4 nanostructures. By account of its small particle size of 6.1081 nm, narrow band gap energy of 2.82 eV, and visible light activity, it was able to photodegrade MG dye in an efficient manner, achieving a 99.9 % degradation rate. The photoluminescence measurement demonstrated efficient separation and transfer of charge carriers. The ternary photocatalyst’s activity can be attributed to the production of a S-scheme heterojunction at the interfaces of TiO2@g-C3N4, the generation of defects such as Ti3+ and Ovs through the surface interaction of Ca with TiO2, and the enlarged surface area of the photocatalyst. The ternary Ca@TiO2@g-C3N4 nanostructures demonstrated superior photodegradation of MG dye in comparison to pure g-C3N4 and binary TiO2@g-C3N4. A viable mechanism is also shown through active species trapping experiments using different scavengers, demonstrating that the photogenerated h+ and O2− are vital in the photodegradation reaction under visible light irradiation. Furthermore, the catalyst’s potential for industrial applications is enhanced by its utilization of inexpensive initial ingredients, straightforward synthesis process, and ability to harness solar light.

Boosting catalytic activity of Pd/LaxCe1-xMnO3 catalysts in methane combustion by a plasma-treated strategy

An innovative plasma-treated strategy was employed to prepare LaxCe1-xMnO3 (LCMO) perovskite oxides. Pd nanoparticles were loaded onto plasma-treated (P) and air-calcined (T) LCMO respectively, forming the corresponding Pd/LCMO catalysts. The results indicated that the introduction of Pd and plasma treatment largely boost the catalytic activity in methane combustion. Among these catalysts, the Pd/LCMO-P catalyst shows the best performance in CH4 oxidation, giving T90 of 425 °C. It was revealed that the morphology structure and surface defects were strongly affected by plasma treatment, further affecting the dispersion and chemical state of Pd species via surface interaction. The superior performance should be ascribed to the good redox properties (high Mn4+/Mn3+ ratio), rich surface-active oxygen species, and enhanced oxygen mobility (weakened Pd-O and Mn-O chemical bonds). Besides, the distributions of cerium in the surface and crystal lattice of LMO also improved metal-support interaction and the oxygen mobility, that boosted CH4 oxidation. This plasma-treated strategy provided an effective path to develop the efficient combustion catalyst for superior performance.

Synergistic effect of nanoparticles and viscoelastic surfactants to improve properties of drilling fluids

The conservation of rheological and filtration properties of drilling fluids is essential during drilling operations. However, high-pressure and high-temperature conditions may affect drilling fluid additives, leading to their degradation and reduced performance during operation. Hence, the main objective of this study is to formulate and evaluate a viscoelastic surfactant (VES) to design water-based drilling nanofluids (DNF). Silica nanomaterials are also incorporated into fluids to improve their main functional characteristics under harsh conditions. The investigation included: i) synthesis and characterization of VES through zeta potential, thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), atomic force microscopy (AFM), and rheological behavior; ii) the effect of the presence of VES combined with silica nanoparticles on the rheological, filtration, thermal, and structural properties by steady and dynamic shear rheological, filter press, thermal aging assays, and SEM(SEM) assays, respectively; and iii) evaluation of filtration properties at the pore scale through a microfluidic approach. The rheological results showed that water-based muds (WBMs) in the presence of VES exhibited shear-thinning and viscoelastic behavior slightly higher than that of WBMs with xanthan gum (XGD). Furthermore, the filtration and thermal properties of the drilling fluid improved in the presence of VES and silica nanoparticles at 0.1 wt%. Compared to the WBMs based on XGD, the 30-min filtrate volume for DNF was reduced by 75%. Moreover, the Herschel-Bulkley model was employed to represent the rheological behavior of fluids with an R2 of approximately 0.99. According to SEM, laminar and spherical microstructures were observed for the WBMs based on VES and XGD, respectively. A uniform distribution of the nanoparticles was observed in the WBMs. The results obtained from microfluidic experiments indicated low dynamic filtration for fluids containing VES and silica nanoparticles. Specifically, the filtrate volume of fluids containing VES and VES with silica nanoparticles at 281 min was 0.35 and 0.04 mL, respectively. The differences in the rheological, filtration, thermal, and structural results were mainly associated with the morphological structure of VES or XGD and surface interactions with other WBMs additives.

Comprehensive evaluation of MWCNT/HAp and Cu-functionalized MWCNT/HAp coatings on Ti6Al4V implants: Enhancing surface characteristics and biocompatibility via plasma electrolytic oxidation

This study investigates the evolving relationships and interactions between two distinct materials used in hard tissue implants: multi-walled carbon nanotubes (MWCNTs) and copper nanoparticles (Cu NPs). The surface modification of the Ti6Al4V implant substrate was achieved using hydroxyapatite (HAp) and its composite materials with MWCNTs and Cu-functionalized MWCNTs electrolytes. The plasma electrolytic oxidation (PEO) method was employed to enhance the physicochemical properties of the coatings. Incorporating MWCNTs into the HAp composite significantly improved these properties, resulting in superior overall corrosion resistance. MWCNTs effectively inhibited the corrosion process of the underlying metal substrate and reduced the formation of corrosion products. Additionally, it helped stabilize the HAp particles in the coating, reducing their dissolution in the corrosive environment. Additionally, the PEO process led to the formation of copper oxides (CuO and Cu2O) from Cu NPs, which were carefully analysed for their impact on coating properties. The antibacterial properties of the coatings were attributed to specific mechanisms of copper oxide products, including CuO and Cu2O, which generate reactive oxygen species (ROS) and induce oxidative stress in bacteria. These mechanisms, involving ion release, surface interactions, and intracellular effects, were discussed in detail to explain the observed antibacterial activity. Additionally, this study provides a detailed comparison of MWCNTs and Cu/MWCNT coatings applied on Ti6Al4V using a HAp-containing electrolyte, highlighting the physicochemical and antibacterial effects and the factors influencing these properties. The findings suggest that these composite coatings offer promising potential for enhancing the performance of dental implants, thereby contributing to better implant longevity and biocompatibility.

Investigation of Elaeocarpus ganitrus seed (EGs) powder as a sustainable composite biomaterial: Effects of particle size on the mechanical, frictional, and thermal properties for potential biomedical applications

This study explores the potential of Elaeocarpus ganitrus seed (EGs) powder as a sustainable composite biomaterial, focusing on its particle size effects on the mechanical, frictional, and thermal properties of composite materials for potential biomedical applications such as prosthetics and implants. Composite specimens were produced using the compression hot molding method, utilizing EG powder particles of varying sizes (120, 140, and 200-mesh sieving). The influence of EG powder particle size on key properties was systematically investigated. The findings reveal that reducing the particle size of EGs leads to a decrease in density and hardness of the composite, with the largest particle size (BP1) resulting in the highest density and hardness. Friction coefficient measurements indicated suitability for biomedical applications where surface interaction and wear resistance are critical, such as joint prosthetics. Thermal analysis showed that BP1 exhibited superior thermal stability, with a maximum decomposition temperature (Tmax) exceeding 375 °C. Differential scanning calorimetry identified significant differences in glass transition temperature (Tg) and crystallization temperature (Tc) across specimens. The composites demonstrated exceptional thermal performance, surpassing previous benchmarks for biomaterials in high-temperature environments. The mechanical and thermal characteristics of Specimen BP1—2.725 g/cm3 density, 74 Shore D hardness, 0.159 coefficient of friction, 93.3% total residual, 378.14 °C Tmax, 426.25 °C Tc, and 376.87 °C Tg—suggest its potential for biomedical applications requiring durability and thermal resilience, such as in orthopedic devices and tissue engineering scaffolds.

New methods and applications of structural dynamics modeling for railway freight liquid tank

As railway freight technology advances towards heavy-load, high-speed capabilities, the design of liquid tank products is evolving to prioritize high load capacity, lightweight, high-strength materials, low structural rigidity, and thin-walled construction. These changes result in pronounced nonlinear low-frequency vibrations during rail operation. Addressing these complex liquid-solid coupled vibrations requires accurate dynamic modeling of the structural system. This paper introduces a novel dynamic modeling method for liquid tank products based on acousto-elastic coupling. This approach considers the swaying of the free liquid surface and liquid-solid interactions, enabling precise characterization of these dynamics in a unified model. Specifically, it tackles the challenge of uneven node swaying forces caused by non-uniform liquid surface meshing, presenting a technique and program to adjust swaying recovery forces based on nodes’ actual coverage area. This method’s liquid sway frequency calculations showed a 10% precision increase over traditional methods, more accurately reflecting liquid vibration states. The paper applies these techniques to a single tank container and an LNG tank container on a flatbed trailer. Through theoretical, simulation, and experimental comparisons, the model’s accuracy and reasonableness were validated. This low-dimensionality, high-precision dynamic model is universally applicable, especially valuable in modeling complex engineering structures.

Cooperative S-S coupling and H2 production from photocatalytic dehydrogenation of thiols over ReSe2/ZnIn2S4 heterostructure

Photocatalytic anaerobic dehydrogenation provides a new avenue to cooperatively produce clean fuels and fine chemicals, while minimizing waste discharge and reducing environmental impact. Here, we demonstrate an efficient co-production of disulfides and H2 via photocatalytic S-S dehydrogenation of thiols using a two-dimensional (2D) heterostructure of ultrathin ZnIn2S4 (ZIS) nanosheets decorated with dispersed (1T phase) ReSe2 nanoparticles. Experimental characterizations and DFT calculations reveal that integrating ReSe2 with ZIS leads to the formation of a robust internal electric field (IEF) within the ReSe2/ZIS heterostructure. The distorted 1T phase ReSe2 with abundant active Se sites and a high Fermi level induces downward band bending of ZIS at the interface, which promotes charge separation and expedites H2 evolution. Moreover, the introduction of ReSe2 provides more adsorptive sites, increasing the concentration of reactants on the catalyst surface. This enhancement fosters surface interactions between the catalyst and p-toluenethiol (PTT), ultimately accelerating the reaction rate. The optimal H2 and S-S coupling p-tolyl disulfide (PTD) production rates of the 5 wt% ReSe2/ZIS composite reach 2275 and 2303 µmol g−1h−1, respectively, approximately 5 times greater than those of blank ZIS. Importantly, the selectivity of PTD reaches 98.4 %. This visible-light-driven dehydrogenation process aligns with the principles and objectives of green chemistry, realizing high atom economy without generating byproducts. It is anticipated to open new possibilities for sustainable and environmentally friendly routes for synthesizing high-value chemicals and producing clean energy.