Search Results (735)

Spatial confinement strongly affects matter by altering structural stability, relaxation times, and equilibrium properties. Interest in hydrogen storage within carbon nanotube bundles has grown because it addresses practical energy needs while revealing rich confined-fluid physics. Understanding how geometry and defects influence hydrogen structure and dynamics is essential to the development of effective storage materials. Here, we investigate how confinement in single-walled carbon nanotube (SWCNT) bundles with vacancies alters the spatial distribution and phase behavior of physisorbed hydrogen. At low temperature, hydrogen forms solid-like, cylindrical layered structures both inside and outside the tubes. Raising the temperature broadens these layers and produces a liquid-like arrangement within the confined regions. This confined solid-to-liquid crossover controls storage capacity and release behavior and can be tuned by temperature, confinement dimensions, and vacancy defects. Full article

This study provides a theoretical assessment of the structural, electronic, and thermal properties of MgMH₃ (M = Mn and Ni) compounds using the full-potential linearized augmented plane wave (FP-LAPW) method, with a range of modern functionals. The thermoelectric properties that are surveyed here relate to the power factor, the dimensionless thermoelectric figure of merit, the thermal conductivity, and the electrical conductivity that are associated with these compounds. The study finds that MgNiH₃ has superior thermoelectric properties compared to MgMnH₃. The analysis of the band structure reveals that both materials conduct electricity like metals, as there is no energy gap (0 eV), indicating that the conduction and valence bands overlap. The thermal conductivity was found to be linearly related to an increase in temperature, whereas the electrical conductivity varied with temperature. At elevated temperatures, the maximum power factor values reach 1.45 × 10⁻³ W/(K².m) for MgMnH₃ and 1.96 × 10⁻³ W/(K².m) for MgNiH₃ at 900 K. Upon examination of the electronic states, the contributions to the metallic nature of these hydrides come largely from the Ni and Mn orbitals. This type of prospective information on the potential of MgNiH₃ and MgMnH₃ in industrial applications, especially thermoelectric applications, is a valuable contribution. Understanding their thermal and electronic structure will demonstrate their potential for industry. Full article

Background: This study deeply explores the influence of different dextrose equivalents (DE) values on room-temperature phosphorescence (RTP) properties of maltodextrin (MD) and its luminescence mechanism. The potential applications of MD tablets in non-destructive detection for afterglow visualizing are also explored. Methods: MD tablets with different DE values were prepared to investigate their RTP properties and afterglow effects. MD tablets were validated for afterglow signals and phosphorescence lifetimes under varying environmental conditions. Additionally, the unique afterglow effect of MD was used to detect the uniformity of tablets. Theoretical calculations of MD monomers and dimers were performed using time-dependent density functional theory. Results: The results demonstrated that MD with different DE values exhibited RTP properties, with phosphorescence lifetimes from 186.91 to 618.85 ms. The afterglow signals and phosphorescence lifetimes of MD tablets were influenced by multiple environmental conditions, i.e., relative humidity, temperature, oxygen, ultraviolet light, etc. Based on the afterglow effect of the MD, it is possible to non-destructively detect the uniform tablet. MD is an RTP material regulated by its DE value. Its phosphorescence mechanism is governed by a clustering-triggered emission mechanism, which is dominated by the rich hydrogen bond network. The material’s stimuli-responsive properties and pronounced afterglow effect make it a potential application for non-destructive detection. Conclusions: This study not only investigates the stimulus-responsive behavior of MD but also discovers a common, safe, and edible stimulus-responsive RTP material. These findings provide a new method for non-destructive detection of drugs and reducing the potential pharmacological risks during production, storage, and transportation. Full article

The proton exchange membrane (PEM) electrolyzer is vital for converting surplus renewable energy (RE) into hydrogen, underpinning the efficient and stable operation of the electric–hydrogen system. However, frequent start–stop cycles and load variations accelerate the degradation of proton exchange membranes and catalyst layers, incurring significant lifetime costs that existing studies ignore. To explore how the PEM electrolyzer’s dynamic traits impact system performance, we introduce an optimized operation approach for the electricity–hydrogen integrated energy system (IES) that incorporates these dynamic features and the novel Loss of Life Cost (LLC) model. Initially, to rectify the inadequacy in modeling the PEM electrolyzer within the current electricity–hydrogen IES operational framework, we integrate its dynamic characteristics based on electrochemical properties and establish a quantitative relationship between operational cycles and degradation costs. This enhanced model accurately reflects how operational conditions affect the electrolyzer’s hydrogen production efficiency and lifetime consumption, enabling precise performance simulation and economic assessment. This, in turn, promotes high-quality renewable energy utilization via hydrogen production while ensuring asset longevity, meeting the rising demand for hydrogen energy applications. Building on this, we further factor in constraints related to diverse energy conversion and safe operation within the electricity–hydrogen IES, as well as the operational limits of hydrogen fuel cells, various energy storage (ES) options, cogeneration units, and other pertinent equipment, aiming to minimize the system’s total daily costs (operational plus degradation costs). Consequently, we develop an optimization operation model for the electricity–hydrogen IES that accounts for the PEM electrolyzer’s dynamic characteristics and degradation economics. Finally, through simulation examples validated against published experimental data, we comprehensively analyze how the PEM electrolyzer’s dynamic traits influence system operation, confirming the effectiveness of our proposed model and methodology. Simulation findings reveal that, under varying electrolyzer capacities, ignoring the PEM electrolyzer’s dynamic characteristics can result in a deviation in system operating. Compared with the proposed method, it can reduce the equipment degradation speed by a maximum of 5.78 times. Full article

The water–energy–carbon (WEC) nexus provides a systems framework for minimizing trade-offs among water security, energy reliability, and carbon mitigation. Within this framework, waste-derived biochar catalysts offer a circular pathway that simultaneously valorizes residues, reduces process energy demand, and supports carbon management through stable carbon storage and catalytic co-benefits. This review consolidates recent advances in biochar-based catalysts engineered from agricultural, industrial, municipal, and sludge-derived wastes, highlighting how feedstock selection and thermochemical processing, namely pyrolysis, hydrothermal carbonization (HTC), and torrefaction, as well as activation and post-modification (heteroatom doping and metal/metal-oxide incorporation) govern structure–property–performance relationships. The synthesized catalysts have been widely applied in water and wastewater treatment, including adsorption–advanced oxidation process (AOP) hybrids, Fenton-like systems, peroxydisulfate/persulfate (PS) and peroxymonosulfate (PMS) activation, photocatalysis, and the removal of emerging contaminants. They have also demonstrated strong potential in energy conversion processes such as the hydrogen evolution reaction (HER), oxygen reduction and evolution reactions (ORR/OER), biomass reforming, and carbon dioxide (CO₂) conversion. In addition, these materials contribute to carbon management through sequestration pathways, avoided emissions, and life cycle assessment (LCA)-based sustainability evaluations. Finally, we propose a WEC-aligned design roadmap integrating techno-economic analysis (TEA), LCA, and scale-up considerations to guide next-generation biochar catalysts toward robust performance in real matrices and deployment-ready systems. Full article

In this study, density functional theory (DFT) within the generalized gradient approximation (GGA) is employed to investigate the structural, electronic, mechanical, and thermoelectric properties of perovskite hydrides XZrH₃ (X = Mg, Ca, Sr, Ba). Mechanical stability and ductility are evaluated through the Cauchy pressure, Pugh’s ratio, and Poisson’s ratio, all of which point to ductile behavior with a dominant ionic-bonding character. Electronic structure calculations reveal metallic behavior arising from band overlap at the Fermi level. Equilibrium energy–volume data are fitted with the Murnaghan equation of state, and transport coefficients are extracted using the BoltzTraP package as implemented in WIEN2k. The absence of a band gap and the overlap between valence and conduction bands confirm conductor-like behavior. Lattice thermal conductivity for MgZrH₃, CaZrH₃, SrZrH₃, and BaZrH₃ increases monotonically with temperature. Overall, the results identify MgZrH₃ in particular as a promising candidate for thermoelectric devices and solid-state hydrogen storage, thereby supporting progress toward a sustainable hydrogen economy. Full article

The search for effective hydrogen storage materials has stimulated extensive research into compounds with high storage capacity and stability. In this study, we explored lithium-based hydride perovskites, $LiX{H}_3$$(X=Ge,$$Ru)$, as potential candidates for solid-state hydrogen storage applications. Our results reveal that both compounds possess remarkable structural stability, which is confirmed by phonon dispersion analysis, negative formation energies, elementary molecular dynamics simulations (AIMD), and elastic static evaluations. The calculated optoelectronic properties indicate the metallic character of both perovskites. Moreover, the thermodynamic behavior was examined under various temperature and pressure conditions. Importantly, the predicted hydrogen storage characteristics—including gravimetric and volumetric capacities as well as hydrogen desorption temperatures—meet the U.S. Department of Energy (DOE) targets. These findings suggest that $LiX{H}_3$$(X=Ge,$$Ru)$ perovskites are promising materials for sustainable solid-state hydrogen storage, contributing to the advancement of clean and efficient energy technologies. Full article

Hydrogen storage vessels are critical components in hydrogen energy systems, and improving their manufacturing efficiency and structural performance is essential for next-generation Type IV vessel designs. Compared with conventional wet filament winding, towpreg dry filament winding offers higher efficiency, reduced environmental impact, and better adaptability to complex structures. In this study, key process parameters, including winding tension, heating temperature, and winding speed were systematically optimized using the tensile strength and interlaminar shear strength of NOL ring specimens as evaluation metrics. A response surface methodology (RSM) regression model was established to correlate process variables with mechanical properties, followed by multi-objective optimization using the non-dominated sorting genetic algorithm II (NSGA-II) and final parameter selection through the Technique for Order Preference by Similarity to Ideal Solution (TOPSIS) method. The results indicate that shear strength is primarily affected by heating temperature, whereas tensile strength is mainly governed by winding tension. The optimal parameter combination (79 N, 360 °C, and 11 m/min) yielded tensile and shear strengths of 2462.2 MPa and 64.4 MPa, respectively, with prediction errors below 0.5%. A 9 L Type IV hydrogen storage vessel manufactured under these conditions showed approximately 15.4% lower mass and about 17% higher gravimetric hydrogen storage efficiency than a comparable wet wound vessel. Full article

Cellulose nanocrystals (CNCs) possess outstanding mechanical properties and sustainability; however, their hydrophilic nature makes their dispersion challenging in hydrophobic bioplastic matrices. Surface modification of CNC is therefore inevitable for effective nanocomposite fabrication. In this study, CNC surface was modified using a green, water-based grafting-from method, enabling the growth of poly(2-hydroxyethyl methacrylate) (PHEMA) chains directly from its surface. This modification decreases intermolecular hydrogen bonding among CNCs and enhances their compatibility with poly(butylene adipate-co-terephthalate) (PBAT), a commercially available biodegradable aliphatic–aromatic copolyester widely used in sustainable packaging applications. The enhanced interfacial interaction arises from both the improved dispersion of CNCs within the PBAT matrix and the ability of PHEMA’s hydroxyl groups to form secondary interactions with PBAT. To examine how grafted polymer chain length influences CNC dispersion, PHEMA was grown from CNC surfaces at different grafting degrees. Additionally, PHEMA homopolymers were synthesized and melt-mixed with PBAT to evaluate the role of PHEMA in the absence of CNC. Neat and modified CNCs (mCNCs) were characterized by Fourier transform infrared spectroscopy, X-ray diffraction, water contact angle measurements, wettability tests, and thermogravimetric analysis. Nanocomposites containing 3 wt% neat CNCs, mCNCs, or PHEMA homopolymers were subsequently prepared using an internal melt mixer. Melt rheology, differential scanning calorimetry, and dynamic mechanical analysis were then used to characterize the final viscoelastic and thermomechanical behavior of the resulting nanocomposites. The increased storage modulus and complex viscosity of the nanocomposites confirmed that the CNCs grafted with an intermediate PHEMA chain length exhibited improved network formation and enhanced interfacial interaction with PBAT. Full article

The maritime shipping industry faces the challenge of decarbonising its operations while maintaining economic viability. We present a comprehensive techno-economic review of four alternative energy carriers, liquid hydrogen (LH₂), ammonia (NH₃), liquefied natural gas (LNG), and methanol, evaluating their suitability for maritime applications within the context of global decarbonisation policy. Through the comparative assessment of physicochemical properties, hazard profiles, storage requirements, and regulatory compliance mechanisms, this review demonstrates that fuel selection is highly route-dependent, with methanol emerging as the most practical near-term solution for short-sea corridors, ammonia emerging as the primary pathway for long-term deep-sea decarbonisation, leveraging existing production infrastructure to achieve up to 90% lifecycle GHG reduction when produced from renewable hydrogen, and hydrogen serving as an alternative option pending cryogenic infrastructure maturation. The integration of digital twin technologies and port call optimisation provides a realistic pathway to achieving International Maritime Organisation (IMO) decarbonisation targets by 2030 and beyond. The findings are contextualised within current and emerging regulatory frameworks, including MARPOL Annex VI and FuelEU Maritime, to support evidence-based fuel selection and infrastructure investment decisions. Full article

Reforming processes are key technologies for the production of hydrogen and synthesis gas from hydrocarbon feedstocks, with steam reforming and dry reforming being the most extensively studied routes. Steam reforming remains the dominant industrial process due to its high efficiency and economic viability; however, its associated CO₂ emissions raise environmental concerns, partially mitigated through an integration with carbon capture and storage technologies. Dry reforming has emerged as an attractive alternative, although it requires high operating temperatures and suffers from catalyst deactivation. Catalyst design is therefore critical for improving process efficiency and stability. Supported metal catalysts, particularly Ni-based systems, are widely employed, with the support material playing a decisive role in metal dispersion, resistance to sintering and coking, and reaction selectivity. Microporous and mesoporous silica-based materials, including zeolites and ordered mesoporous silicas, offer tunable structural and surface properties that enhance catalytic performance. The novelty of this work lies in its holistic approach to reforming catalysis, where the catalytic performance is not discussed solely in terms of active metals, but is systematically correlated with the surface properties, chemical composition, and structural features of silica-based supports. Moreover, this study expands the perspective to alternative and less-explored feedstocks. By considering multiple fuels and support types, the study provides new design guidelines for developing more efficient and sustainable reforming catalysts. Full article

Polypyrrole-based functional composites are increasingly explored and extensively adopted for energy storage, sensing, and environmental applications due to their tunable electronic properties, chemical versatility, and mechanical stability. However, rational optimization of these composites requires a unified understanding of electronic, mechanical, thermal, and chemical behavior at the atomic scale, which underlies their multifunctional behavior, and remains fragmented. Notably, Density Functional Theory (DFT) provides indispensable atomistic insight into the electronic, mechanical, thermal, and chemical interactions that govern the performance of multifunctional materials. To bridge these gaps, this review presents a comprehensive assessment of recent DFT and time-dependent DFT (TD-DFT) studies that elucidate the electronic, mechanical, thermal, and chemical characteristics of polypyrrole and its hybrid composites. Key theoretical descriptors, including electronic structure modulation, charge transfer behavior, adsorption energetics, interfacial binding energies, hydrogen bond formation, and charge redistribution, are critically assessed to establish structure–property relationships across diverse functional systems. Considerable attention is given to interfacial interactions, doping strategies, and composite architectures that govern durability, conductivity, and chemical stability. By consolidating current atomistic insights and identifying existing limitations, this review provides a coherent framework for rational material design. Notably, it presents the first systematic quantification of dopant steric effects in PPy multifunctional composites, linking atomistic-scale modifications to the optimization of functional properties in next-generation applications. Full article

Magnesium-sulfur (Mg-S) batteries present a compelling energy storage solution, characterised by their remarkable theoretical energy density and economic viability. Nonetheless, challenges arise, including swift capacity degradation and suboptimal polysulfide (acting as an electronic and ionic insulator) utilisation, mainly due to a phenomenon known as the polysulfide “shuttle effect.” This effect also leads to a decline in battery performance. The Becke, 3-parameter, Lee-Yang-Parr (B3LYP) functional and 6-311G (d,p) basis set were used to examine the optoelectronic and charge-transfer properties of a polyaniline-pyrrole (PANIPyr) composite, emphasising interatomic and electronic interactions that enhance charge transport and oxidation of MgS₂. The findings demonstrate the presence of coordination bonding between hydrogen in pyrrole and the N⁻ ion in quinonediimine of polyaniline, significantly enhancing the electrical properties of PANI. The PANIPyr_P1 (P1-pyrrole attached at position one) configuration exhibits the lowest Ɛ_gap and the highest charge-transfer capacity, compared to other studied molecules in this work, thereby improving reactivity towards polysulfides in comparison to pure PANI. Significant electrical interactions at this site establish accessible electrophilic and nucleophilic regions that stabilise the ionic sides of the polysulfides, thus reducing the shuttle effect and improving charge transport at the interface. PANIPyr_P1 demonstrates viability for minimising polysulfide migration and enhancing cathodic efficiency in Mg-S batteries, thereby laying a foundation for future investigations into polymer-based cathode modifiers. Full article

The objective of this study was to explore the effect of the assembly sequences of wall materials on the structure and properties of Antarctic krill peptide (AKP)-loaded ovalbumin (OVA)–chitosan (CS) nanoparticles (NPs). Two AKP-loaded NPs (CS/OVA-AKP and OVA/CS-AKP) were prepared by changing the sequences of OVA and CS. The results confirmed that CS/OVA-AKP had a smaller particle size (291 nm vs. 320 nm), lower polydispersity index (0.233 vs. 0.282), higher absolute zeta potential (34.4 mV vs. 32.1 mV), and higher encapsulation efficiency (81.6% vs. 75.4%) than OVA/CS-AKP. X-ray diffraction analysis confirmed that AKP was encapsulated in an amorphous state within the NPs. Fourier transform infrared spectroscopy and three-dimensional (3D) fluorescence spectroscopy revealed that electrostatic interactions, hydrogen bonding, and hydrophobic interactions were the primary driving forces for nanoparticle formation, with CS/OVA-AKP demonstrating a stronger OVA fluorescence quenching effect. Compared with OVA/CS-AKP, CS/OVA-AKP exhibited better redispersibility, and CS/OVA-AKP showed greater stability under various environmental factors (thermal treatment, salt concentration, pH, and storage time). During simulated gastrointestinal digestion, CS/OVA-AKP effectively protected AKP from gastric degradation and showed a higher AKP release rate in simulated intestinal fluid (61.1%) than OVA/CS-AKP (53.0%). The release followed the Korsmeyer–Peppas model, with OVA/CS-AKP exhibiting non-Fickian diffusion (n = 0.7500), and CS/OVA-AKP approached Case II transport (n = 0.9889), indicating erosion-controlled release behavior. CS/OVA-AKP also demonstrated higher hypoglycemic activity, with inhibition rates of 41.1%, 37.5%, and 36.1% for α-glucosidase, α-amylase, and DPP-IV, respectively. These findings underscore the important influence of wall-material assembly sequences on the structure and properties of AKP-loaded NPs, offering valuable insights for the development of bioactive peptide delivery systems. Full article

Supercritical hydrogen has attracted much attention due to its convenience for storage and transportation. However, its thermophysical properties undergo significant changes within a narrow temperature range under ultra-low temperature and high-pressure conditions, resulting in significant differences in its heat transfer characteristics compared to normal-pressure hydrogen. So, it is urgent to clarify the heat transfer characteristics of supercritical hydrogen under the effects of various factors. For this, numerical simulations were conducted to study the heat transfer characteristics of supercritical hydrogen flow in a vertical upward tube under uniform heat flux conditions. Based on the NIST database, the drastic changes in the thermophysical properties of supercritical hydrogen were accurately considered, and the effects of buoyancy force and flow acceleration were also taken into account. Thereafter, the influences of tube diameter (6–8 mm), heat flux (1500–3000 kW/m²), fluid pressure (5–90 MPa), and mass flow rate (0.062–0.14 kg/s) on the heat transfer coefficient were analyzed. The results showed that increasing the heat flux, tube diameter, and fluid pressure, or reducing the fluid mass flow rate, was beneficial to increasing the wall–fluid heat transfer coefficient. Furthermore, a heat transfer correlation applicable to supercritical hydrogen flow in vertical tubes within the high-pressure range was obtained, with absolute errors below 10% when applied to previous studies. These results clarify the heat transfer characteristics of supercritical hydrogen flow in vertical tubes, providing a theoretical basis for the design of a supercritical hydrogen heat exchanger in practical scenarios. Full article