Search Results (197)

A modular strategy for the molecular design of silicone-based antifoaming agents was developed by precisely controlling the architecture of poly (methylhydrosiloxane) (PMHS). Sixteen PMHS variants were synthesized by systematically varying the siloxane chain length (L1–L4), backbone composition (D₃T₁ vs. D₃₀T₁), and terminal group chemistry (H- vs. M-type). These structural modifications resulted in a broad range of Si-H functionalities, which were quantitatively analyzed and correlated with defoaming performance. The PMHS matrices were integrated with high-viscosity PDMS, a nonionic surfactant, and covalently grafted fumed silica—which was chemically matched to each PMHS backbone—to construct formulation-specific defoaming systems with enhanced interfacial compatibility and colloidal stability. Comprehensive physicochemical characterization via FT-IR, ¹H NMR, GPC, TGA, and surface tension analysis revealed a nonmonotonic relationship between Si-H content and defoaming efficiency. Formulations containing 0.1–0.3 wt% Si-H achieved peak performance, with suppression efficiencies up to 96.6% and surface tensions as low as 18.9 mN/m. Deviations from this optimal range impaired performance due to interfacial over-reactivity or reduced mobility. Furthermore, thermal stability and molecular weight distribution were found to be governed by repeat unit architecture and terminal group selection. Compared with conventional EO/PO-modified commercial defoamers, the PMHS-based systems exhibited markedly improved suppression durability and formulation stability in high-viscosity environments. These results establish a predictive structure–property framework for tailoring antifoaming agents and highlight PMHS-based formulations as advanced foam suppressors with improved functionality. This study provides actionable design criteria for high-performance silicone materials with strong potential for application in thermally and mechanically demanding environments such as coating, bioprocessing, and polymer manufacturing. Full article

Titanium is widely recognized as an interesting material for electrodes due to its excellent corrosion resistance, mechanical strength, and biocompatibility. However, further functionalization is often necessary to impart advanced interfacial properties, such as selective ion transport or stimuli responsiveness. In this context, the integration of smart polymers, such as poly(2-(dimethylamino)ethyl methacrylate) (PDMAEMA)—noted for its dual pH- and thermo-responsive behavior—has emerged as a promising approach to tailor surface properties for next-generation devices. This work compares two covalent immobilization strategies for PDMAEMA on titanium: the “graft-to” method, involving the attachment of pre-synthesized polymer chains, and the “graft-from” method, based on surface-initiated polymerization. The resulting materials were characterized with size exclusion chromatography (SEC) for molecular weight, Fourier-transform infrared spectroscopy (FTIR) for chemical structure, scanning electron microscopy (SEM) for surface morphology, and contact angle measurements for wettability. Electrochemical impedance spectroscopy and polarization studies were used to assess electrochemical performance. Both strategies yielded uniform and stable coatings, with the mode of grafting influencing both surface morphology and functional stability. These findings provide valuable insights into the development of adaptive, stimuli-responsive titanium-based interfaces in advanced electrochemical systems. Full article

With the rising performance demands in road engineering, traditional experiments often fail to reveal the microscopic mechanisms behind asphalt behavior. Molecular dynamics (MD) simulation has emerged as a valuable complement, enabling molecular-level insights into asphalt’s composition, structure, and aging mechanisms. This review summarizes the recent advances in applying MD to asphalt research. It first outlines molecular model construction approaches, including average models, three- and four-component systems, and modified models incorporating SBS, SBR, PU, PE, and asphalt–aggregate interfaces. It then analyzes how MD reveals the key performance aspects—such as high-temperature stability, low-temperature flexibility, self-healing behavior, aging processes, and interfacial adhesion—by capturing the molecular interactions. While MD offers significant advantages, challenges remain: idealized modeling, high computational demands, limited chemical reaction simulation, and difficulties in multi-scale coupling. This paper aims to provide theoretical insights and methodological support for future studies on asphalt performance and highlights MD simulation as a promising tool in pavement material science. Full article

Boehmite has been widely used in theoretical research and industry, especially for hazardous material processing. For the liquid-phase treating process, the interfacial properties of boehmite are believed to be affected by pH conditions, which change its physicochemical behavior. However, molecular-level detection on cluster ions is challenging when using bulk approaches. Herein we employ in situ vacuum ultraviolet single-photon ionization mass spectrometry (VUV SPI-MS) coupled with a vacuum-compatible microreactor system for analysis at the liquid–vacuum interface (SALVI) to investigate the solute molecular composition of boehmite under different pH conditions for the first time. The mass spectral results show that more complex clustering of solute molecules exists at the solid–liquid (s–l) interface than conventionally perceived in a “simple” aqueous solution. Besides solute ions, such as boehmite molecules and fragments, the composition and appearance energies of these newly discovered solvated cluster ions are determined by VUV SPI-MS in different pH solutions. We offer new results for the pH-dependent effect of boehmite and provide insights into a more detailed solvation mechanism at the s–l interface. By comparing the key products under different pH conditions, fundamental understanding of boehmite dissolution is revealed to assist the engineering design of waste processing and storage solutions. Full article

The insulating rod of aramid fiber-reinforced epoxy resin composites (AFRP) is an important component of gas-insulated switchgear (GIS). Under complex working conditions, the high temperature caused by voltage, current, and external climate change becomes one of the important factors that aggravate the interface degradation between aramid fiber (AF) and epoxy resin (EP). In this paper, molecular dynamics (MD) simulation software is used to study the effect of temperature on the interfacial properties of AF/EP. At the same time, the mechanism of improving the interfacial properties of three nanoparticles with different properties (insulator Al₂O₃, semiconductor ZnO, and conductor carbon nanotube (CNT)) is explored. The results show that the increase in temperature will greatly reduce the interfacial van der Waals force, thereby reducing the interfacial binding energy between AF and EP, making the interfacial wettability worse. Furthermore, the addition of the three fillers can improve the interfacial adhesion of the composite material. Among them, Al₂O₃ and CNT maintain a large dipole moment at high temperature, making the van der Waals force more stable and the adhesion performance attenuation less. The Mulliken charge and energy gap of Al₂O₃ and ZnO decrease slightly with temperature but are still higher than AF, which is conducive to maintaining good interfacial insulation performance. Full article

In this study, we systematically investigated the adsorption behavior of a titanium-based metal–organic framework (MOF) sensing layer on five primary alcohol homologs using the quartz crystal microbalance (QCM) technique. Unexpectedly, response signals were significantly enhanced for molecules exceeding the framework’s pore dimensions, contradicting conventional molecular sieving models. Further investigations revealed that the adsorption time constant (${\tau }_a$) is linearly proportional to the molecular diameter ($R^2=0.952$) and the integral response (AUC) increases almost exponentially with the molecular weight ($R^2=0.891$). Although the effective diffusion coefficient ($D_{\mathrm{eff}}$) decreases with increasing molecular size ($D_{\mathrm{eff}}\propto d^{-5.96}$, $R^2=0.981$), the normalized diffusion hindrance ratio ($D_{\mathrm{eff}}/D_{\mathrm{gas}}$) decreases logarithmically with an increasing diameter. Larger responses result from stronger host–guest interactions with the framework despite significant diffusion limitations for larger molecules. These findings demonstrate the synergistic regulation of adsorption and diffusion in MOF-QCM systems. Our investigation experimentally elucidates the ’size-selectivity paradox’ in microporous sensing interfaces and establishes a quantitative framework for optimizing sensor performance through balanced control of diffusion kinetics and interfacial interactions in similar materials. Full article

China has abundant shale oil and gas resources, which have become a critical pillar for future energy substitution. However, due to the highly heterogeneous nature and complex pore structures of shale reservoirs, traditional plugging agents face significant limitations in enhancing plugging efficiency and adapting to extreme wellbore environments. In response to the technical demands of nanoparticle-based plugging in shale reservoirs, this study systematically investigated the microscopic interaction mechanisms of nano-plugging agent shell polymers (Ployk) with various reservoir minerals under different temperature and salinity conditions using molecular simulation methods. Key parameters, including interfacial interaction energy, mean square displacement, and system density distribution, were calculated to thoroughly analyze the effects of temperature and salinity variations on adsorption stability and structural evolution. The results indicate that nano-plugging agent shell polymers exhibit pronounced mineral selectivity in their adsorption behavior, with particularly strong adsorption performance on SiO₂ surfaces. Both elevated temperature and increased salinity were found to reduce the interaction strength between the shell polymers and mineral surfaces and significantly alter the spatial distribution and structural ordering of water molecules near the interface. These findings not only elucidate the fundamental interfacial mechanisms of nano-plugging agents in shale reservoirs but also provide theoretical guidance for the precise design of advanced nano-plugging agent materials, laying a scientific foundation for improving the engineering application performance of shale oil and gas wellbore-plugging technologies. Full article

Silk fibroin (SF)-based intelligent wearable systems represent a frontier research direction in artificial intelligence and precision medicine. Their core efficacy stems from the inherent advantages of silk fibroin, including excellent mechanical properties, interfacial compatibility, and tunable structure. This article systematically reviews conductive modification strategies for silk fibroin and its research progress in the smart wearable field. It elaborates on the molecular structural basis of silk fibroin for use in smart wearable devices, critically analyzes five conductive functionalization strategies, compares the advantages, disadvantages, and applicable domains of different modification approaches, and summarizes research achievements in areas such as bioelectrical signal sensing, energy conversion and harvesting, and flexible energy storage. Concurrently, an assessment was conducted focusing on the priority performance characteristics of the materials across diverse application scenarios. Specific emphasis was placed on addressing the long-term functional performance (temporal efficacy) and degradation stability of silk fibroin-based conductive materials exhibiting high biocompatibility in implantable settings. Additionally, the compatibility issues arising between externally applied coatings and the native substrate matrix during conductive modification processes were critically examined. The article also identifies challenges that silk fibroin-based smart wearable devices currently face and suggests potential future development directions, providing theoretical guidance and a technical framework for the functional integration and performance optimization of silk fibroin-based smart wearable devices. Full article

As a key insulating material in power equipment, epoxy resins (EP) are often limited in practical applications due to space charge accumulation and mechanical degradation. This study systematically investigates the effects of SiO₂ nanoparticle doping on the electrical and mechanical properties of SiO₂/EP composites through molecular dynamics simulations and first-principles calculations. The results demonstrate that SiO₂ doping enhances the mechanical properties of EP, with notable improvements in Young’s modulus, bulk modulus, and shear modulus, while maintaining excellent thermal stability across different temperatures. Further investigations reveal that SiO₂ doping effectively modulates the interfacial charge behavior between EP and metals (Cu/Fe) by introducing shallow defect states and reconstructing interfacial dipoles. Density of states analysis indicates the formation of localized defect states at the interface in doped systems, which dominate the defect-assisted hopping mechanism for charge transport and suppress space charge accumulation. Potential distribution calculations show that doping reduces the average potential of EP (1 eV for Cu layer and 1.09 eV for Fe layer) while simultaneously influencing the potential distribution near the polymer–metal interface, thereby optimizing the interfacial charge injection barrier. Specifically, the hole barrier at the maximum valence band (VBM) after doping significantly increased, rising from the initial values of 0.448 eV (Cu interface) and 0.349 eV (Fe interface) to 104.02% and 209.46%, respectively. These findings provide a theoretical foundation for designing high-performance epoxy-based composites with both enhanced mechanical properties and controllable interfacial charge behavior. Full article

Contact electrification (CE), or triboelectrification, is an electron transfer phenomenon occurring at the interface between dissimilar materials due to differences in polarity, holding significant research value in tribology. The microscopic mechanisms of CE remain unclear due to the complex coupling of multiple physical processes. Recently, with the rise of triboelectric nanogenerator (TENG) technology, solid–liquid contact electrification has demonstrated vast application potential, sparking considerable interest in its underlying mechanisms. Emerging experimental evidence indicates that at water–polymer CE interfaces, the process involves not only traditional ion adsorption but also electron transfer. Halogen-containing functional groups in the solid material significantly enhance the CE effect. To elucidate the microscopic mechanism of water–polymer CE, this study employed first-principles density functional theory (DFT) calculations, simulating the interfacial electrification process using unit cell models of water contacting polymers. We systematically and quantitatively investigated the charge transfer characteristics at interfaces between water and three representative polymers with similar backbones but different halogen-functionalized (F, Cl) side chains: fluorinated ethylene propylene (FEP), polyvinyl chloride (PVC), and polytetrafluoroethylene (PTFE), focusing on evaluating halogen’s influence and mechanism on interfacial electron transfer. The results reveal that electron transfer is primarily governed by the energy levels of the polymer’s lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO). Halogen functional groups modulate the material’s electron-donating/accepting capabilities by altering these frontier orbital energy levels. Consequently, we propose that the critical strategy for polymer chemical modification resides in lowering the LUMO energy level of electron-accepting materials. This study provides a novel theoretical insight into the charge transfer mechanism at solid–liquid interfaces, offers guidance for designing high-performance TENG interfacial materials, and holds significant importance for both the fundamental theory and the development of advanced energy devices. Full article

Organic solvent nanofiltration (OSN) has emerged as a transformative platform for molecular separation, offering energy-efficient and high-performance alternatives to conventional separation techniques across the food, petrochemical, and pharmaceutical industries. At the core of this advancement lie polyamide membranes, whose exceptional chemical resilience, tunable architecture, and compatibility with a wide range of organic solvents have positioned them as the material of choice for industrial OSN applications. Recent progress encompassing nanostructured additives, controlled interfacial polymerization, and advanced crosslinking strategies has led to significant improvements in membrane selectivity, permeability, and operational stability. As OSN continues to gain traction in sustainable chemical processing, enabling reductions in both energy consumption and environmental waste, ongoing challenges such as membrane fouling, structural degradation, and limited solvent resistance remain critical barriers to broader adoption. This review critically examines the role of polyamide membranes in OSN, emphasizing their structural versatility, physicochemical attributes, and capacity to meet the growing demands of sustainable separation technologies. Full article

Poly[bis(4-phenyl) (2,5,6-trimethylphenyl) amine (PTAA), as a hole transfer material, has been widely used in perovskite solar cells (PSCs). However, the optimal solvent for preparing the PTAA solution and coating the PTAA layer is still uncertain. In this work, we investigated three types of organic solvents (toluene, chlorobenzene and dichlorobenzene) for processing PTAA layers as the hole transport layer in PSCs. Based on the experimental verification and molecular dynamics simulation results, all the evidence indicated that toluene performs best among the three candidates. This is attributed to the significant polarity difference between toluene and PTAA, which leads to the formation of a uniform surface morphology characterized by granular protuberances after spin coating. The contact area of the hole transfer layer with the surface aggregation is increased in reference to the rough surface, and the hydrophilicity of the PTAA layer is also increased. The improvement of these two aspects are conducive to the effective interfacial charge transfer. This leads to the generation of more photocurrent. The PSCs employing toluene-processed PTAA exhibit an average power conversion efficiency (PCE) of 19.1%, which is higher than that of PSCs using chlorobenzene- and dichlorobenzene-processed PTAA (17.3–17.9%). This work provides a direct optimization strategy for researchers aiming to fabricate PSCs based on PTAA as a hole transport layer and lays a solid foundation for the development of high-efficiency inverted PSCs. Full article

Composite solid propellants, which serve as the core energetic materials in aerospace and military propulsion systems, necessitate tailored enhancement of their mechanical properties to ensure operational safety and stability. A critical challenge involves elucidating the interfacial interactions among the multiple propellant components (≥6 components, including the polymer binder HTPB, curing agent IPDI, oxidizer particles AP/Al, bonding agents MAPO/T313, plasticizer DOS, etc.) and their influence on crosslinked network formation. In this study, we propose an integrated computational framework that combines coarse-grained simulations with reactive force fields to investigate these complex interactions at the molecular level. Our approach successfully elucidates the two-step reaction mechanism propagating along the AP interface in multicomponent propellants, comprising interfacial self-polymerization of bonding agents followed by the participation of curing agents in crosslinked network formation. Furthermore, we assess the mechanical performance through tensile simulations, systematically investigating both defect formation near the interface and the influence of key parameters, including the self-polymerization time, HTPB chain length, and IPDI content. Our results indicate that the rational selection of parameters enables the optimization of mechanical properties (e.g., ~20% synchronous improvement in tensile modulus and strength, achieved by selecting a side-chain ratio of 20%, a DOS molar ratio of 2.5%, a MAPO:T313 ratio of 1:2, a self-polymerization MAPO time of 260 ns, etc.). Overall, this study provides molecular-level insights into the structure–property relationships of composite propellants and offers a valuable computational framework for guided formulation optimization in propellant manufacturing. Full article

Recyclable aluminum-containing industrial solid waste can be used as supplementary cementitious materials (SCMs) to replace cement (30–50%), thereby reducing CO₂ emissions during cement production and improving the mechanical properties and durability of concrete. Therefore, the use of SCMs in building materials presents significant potential. Due to the presence of the aluminum phase in the SCMs, the hydration products of cements blended with SCMs are changed. Compared to the primary hydration product of conventional cement, calcium silicate hydrate (CSH), the main hydration product of cement blended with SCMs is calcium aluminosilicate hydrate (CASH), which exhibits a more complex molecular structure. Understanding the role of Al in C-A-S-H at the atomic scale facilitates mechanistic insights and promotes the sustainable utilization of SCMs in eco-friendly construction. Molecular dynamics enables the rapid and accurate structural analysis and property prediction of materials. Therefore, this paper presents a systematic review of molecular dynamics simulations of CASH and discusses the role of Al in the molecular structure, dynamic, and mechanical behavior of CASH. It also analyzes the interfacial properties of CASH composites, the immobilization and transport of ions in CASH, and the temperature effect on the structure and properties of CASH. Finally, the challenges and perspectives for molecular dynamics simulation of CASH are presented. Full article

In offshore oil and gas extraction, riser pipes serve as the first isolation barrier for wellbore integrity, playing a crucial role in ensuring operational safety. Protective coatings represent an effective measure for corrosion prevention in riser pipes. To address issues such as electrochemical corrosion and poor adhesion of existing coatings, this study developed an underwater-curing composite material based on a polyisobutylene (PIB) and butyl rubber (IIR) blend system. The material simultaneously exhibits high peel strength, low water absorption, and stability across a wide temperature range. First, the contradiction between material elasticity and strength was overcome through the synergistic effect of medium molecular weight PIB internal plasticization and IIR crosslinking networks. Second, stable peel strength across a wide temperature range (−45 °C to 80 °C) was achieved by utilizing the interfacial effects of nano-fillers. Subsequently, an innovative solvent-free two-component epoxy system was developed, combining medium molecular weight PIB internal plasticization, nano-silica hydrogen bond reinforcement, and latent curing agent regulation. This system achieves rapid surface drying within 30 min underwater and pull-off strength exceeding 3.5 MPa. Through systematic laboratory testing and field application experiments on offshore oil and gas well risers, the material’s fundamental properties and operational performance were determined. Results indicate that the material exhibits a peel strength of 5 N/cm on offshore oil risers, significantly extending the service life of the riser pipes. This research provides theoretical foundation and technical support for improving the efficiency and reliability of repair processes for offshore oil riser pipes. Full article