98 Search Results

Hydrogen is a promising component of a future energy-secure and efficient economy, but its competitiveness depends on reducing production costs. One strategy is to operate alkaline water electrolyzers at higher current densities to increase output. However, this intensifies performance losses due to gas bubble accumulation, which blocks transport pathways and deactivates electrochemically active surfaces. Enhancing bubble evacuation through electrode design is therefore essential. Previous studies have explored various approaches — such as modifying surface morphology, applying sonication or pressure modulation, and introducing surfactants — but these efforts have addressed a limited range of conditions due to the complexity of two-phasemore » flow and electrode geometries. Experiments have also largely been focused on either cell level improvements, which lack the information necessary to isolate each contributing factor, or on modified geometries that are not relevant to practical cell operation. From a modeling perspective, conventional Eulerian multiphase models do not track the complex gas–liquid interfacial dynamics and often neglect surface tension and contact angle effects, reducing their predictive accuracy. To provide insights on the effects of different electrode geometries on the performance of alklaine water electrolyzers this work employs an immersed boundary volume-of-fluid method to simulate bubble behavior in 3D porous electrodes. Multiple base electrode geometries, typically used in practice, with varying porosity are evaluated under a constant surface gas generation rate. Simulation data is analyzed to quantify electrode gas coverage, bubble size dynamics and other relevant metrics. Results show that porosity strongly influences bubble accumulation on electrode surfaces, with higher porosity reducing gas coverage, and its not strictly dependent on the electrode geometry. However, the electrode’s base geometry significantly affects gas accumulation at the separator gap, independent of porosity. A foam electrode geometry resulted in the lowest gas coverage of all electrodes with a median volumetric gas coverage of 11%, but at the cost of a 70% reduction in active area compared with the largest surface area electrode, while gyroid electrodes showed the best trade-off between gas coverage, particularly at the separator surface, and electrochemically active area. In conclusion, the results highlight the need for holistic electrode design strategies.« less

The primary sources of recent summer Arctic moistening trends in reanalysis are uncertain, hindering attribution of observed Arctic warming due to radiative effects from water vapor changes. Here, we use a combined online numerical water tracer and circulation nudging approach in the Community Earth System Model to track the sources of water vapor beyond its initial sources. Trends in boreal summer large-scale circulation have driven moistening of the Arctic over recent decades, having a large impact on the Arctic radiative budget, accounting for 94% of the strengthening water vapor radiative feedback. We identify two key regions supplying the Arctic watermore » vapor feedback: Northeast North America and western/central Eurasia. In both regions, anticyclonic circulations over the southwest Atlantic and eastern Europe move moisture from the tropical oceans poleward to high latitude land through precipitation in winter and spring. During summer, evapotranspiration over land releases this water vapor, and it is transported by winds into the Arctic. We refer to this sequence of terrestrial moisture storage and release as the land capacitor effect. Thus, the impacts of circulation changes on poleward moisture transport and land-atmosphere interactions over high latitudes represent the underlying mechanisms of the recent moistening and warming in the Arctic.« less

Dual-fuel ammonia strategies are being investigated as a promising way to utilize NH₃ as an alternative fuel for internal combustion engines in the maritime sector. One of the remaining barriers to implementing dual-fuel NH₃ combustion strategies is understanding ways to minimize unburned NH₃ and nitrogen oxide (NO_x) emissions from these engines, both of which are elevated relative to a conventional diesel baseline. Selective catalytic reduction (SCR) systems are widely used for lean NO_x emission controls for engines across transportation and stationary energy applications. SCR systems use a reducing agent, such as NH₃, to react with NO_x in the exhaust, convertingmore » it into nitrogen and water. Typically, NH₃ is injected into the exhaust as a urea solution. In dual-fuel NH₃ engines, where unburned NH₃ is present in the exhaust, an SCR system could be used to mitigate both NH₃ and NO_x emissions. The presented work evaluates a commercial copper-zeolite SCR and ammonia slip catalyst system, designed for on-road diesel engine applications, for controlling unburned NH₃ and NO_x emissions from a dual-fuel NH₃ combustion engine. The aftertreatment system was installed downstream of a single-cylinder four-stroke diesel engine that has been modified for dual-fuel ammonia use. Furthermore, the emissions were characterized by using a Fourier transform infrared spectrometer for both late- and early-injection diesel pilot strategies over three air–fuel equivalence ratios spanning from 1.6 to 1.0 at 1200 rpm and 12.6 bar IMEP_g condition (with greater than 95% ammonia energy fraction). Initial findings indicate that the SCR achieves more than 99% NO_x conversion with less than 50 ppm NH₃ slip at air–fuel equivalence ratios greater than 1.4 at the operating conditions investigated. However, these benefits are accompanied by additional N₂O emissions that are formed over the Cu-SCR.« less

The surface roughness of a thin film at a liquid interface exhibits contributions of thermally excited fluctuations. This thermal roughness depends on temperature (𝑇), surface tension (𝛾), and elastic material properties, specifically the bending modulus (𝜅) of the film. A nonzero 𝜅 suppresses the thermal roughness at small length scales compared to an interface with zero 𝜅, as expressed by the power spectral density of the thermal roughness. The description of the x-ray scattering of the standard capillary wave model (CWM), which is valid for zero 𝜅, is extended to include the effect of 𝜅. The extended CWM (eCWM) providesmore » a single analytical form for both the specular x-ray reflectivity (XRR) and the diffuse scattering around the specular reflection, and recovers the expression of the CWM at its zero 𝜅 limit. This theoretical approach enables the use of single-shot grazing incidence x-ray off-specular scattering (GIXOS) measurements for characterizing the structure of thin films on a liquid surface. The eCWM analysis approach decouples the thermal roughness factor from the surface scattering signal, providing direct access to the intrinsic surface-normal structure of the film and its bending modulus. Moreover, the eCWM facilitates the calculation of reflectivity at any desired resolution (pseudo-XRR approach). The transformation into pseudo-XRR provides the benefit of using widely available XRR software to perform GIXOS analysis. The extended range of the vertical scattering vector (𝑄_𝑧) available with the GIXOS pseudo-XRR approach allows for a higher spatial resolution than with conventional XRR. Experimental results are presented for various lipid systems, showing strong agreement between conventional specular XRR and pseudo-XRR methods. This agreement validates the proposed approach and highlights its utility for analyzing soft, thin films.« less

Proton-conducting solid oxide electrolyzer cells (p-SOECs) are emerging but promising technologies for hydrogen production. However, due to the lack of a robust electrolyte, p-SOECs struggle simultaneously to display high performance, Faradaic efficiency, and durability. Motivated by its high proton concentrations and stability as a barium zirconate, we have investigated BaZr_0.6Sc_0.4O_3-δ (BZSc40) as a potential next-generation p-SOEC electrolyte. Here, we found elevated levels of NiO diffusion through BZSc40 electrolytes during high-temperature sintering, attributed to the large oxygen vacancy concentrations present in BZSc40, as revealed by first-principle computational results. Controlling NiO diffusion is critical, as it can facilitate densification and grain sizemore » growth, but it may also detrimentally impact performance by causing electronic leakage. By optimizing sintering temperature when fabricating BZSc40 cells, we successfully controlled NiO diffusion, achieving sufficient electrolyte densification along with high performance and Faradaic efficiency. BZSc40 cells reached −0.99 A/cm² at 1.3 V and 600 °C and exhibited enhanced durability with a 3.37 mV/kh degradation rate at −0.8 A/cm² over a 200-h testing period. BZSc40 electrolytes demonstrated superior performance over BaZr_0.8Y_0.2O_3-δ (BZY20). In addition to elevated current densities and grain sizes, BZSc40 cells achieved Faradaic efficiencies of 76 % compared to 54 % for BZY20 at −0.2 A/cm² and 600 °C. This work lays the foundation for BZSc40 as a potential electrolyte due to its advantages over BZY20 while demonstrating the significance of controlling NiO diffusion when fabricating p-SOECs.« less

Mordenite ((Ca,Na₂,K₂)Al₂Si₁₀O₂₄·7H₂O) is a natural and synthetic nanoporous zeolite containing several channels of different sizes in its structure. Because of this, its structure provides an important opportunity to study the relationship between confined and ultraconfined water as these channels have sizes between those typical of these water environments. In this study, the properties of water molecules in these environments were analyzed using inelastic and quasielastic neutron spectroscopy of a natural mordenite. The quasielastic spectra showed the presence of nonfreezing, mobile water molecules through the entire temperature range of the measurements, but very little anisotropy of the dynamics measured along andmore » perpendicular to the channels. Faster and slower quasi-elastic neutron scattering (QENS) components may be consistent with the presence of two separate classes of water molecules in mordenite. Inelastic neutron spectroscopy also found no evidence of directional anisotropy. In conclusion, the strong intensity characteristic of neutron recoil on protons from highly mobile water molecules at low temperature (5 K), along with a significant shift of water librational band to lower energies and the O–H stretching modes to high energies, indicate that the hydrogen bonds acting on these water molecules in mordenite resemble those in liquid water rather than ice.« less

Deep eutectic solvents (DESs) are considered tunable solvents because their specific properties can be achieved based on the choice of components and their relative concentrations in a mixture. In this article, we investigate the influence of the variation in halide ions (F⁻, Cl⁻, Br⁻, I⁻) of choline salts used on the thermodynamic and physicochemical properties of choline halide-based DESs. Our findings show that the density of choline halide-based DESs decreases nonlinearly with an increasing mole fraction of water, following a trend based on the size of the halides, with choline iodide showing the highest density. Temperature-dependent density data reveal thatmore » the thermal expansion coefficient decreases slightly with increasing water content, indicating a more stable volume at a higher mole fraction of water. The excess molar volume (V^E) of the DES mixtures exhibits complex behavior depending on the choline halide used, with both negative and positive V^E values observed across different water mole fractions. These variations are linked to the hydrogen bonding interactions between the DES components and water molecules. In addition, viscosities decrease with increasing water content, suggesting the disruption of hydrogen bonding networks and enhanced mobility of the ions, which contributes to the observed increase in conductivity. The excess molar Gibbs energies, enthalpies, and entropies of activation have also been determined.« less

The molecular origins of water’s anomalous properties have long been a subject of scientific inquiry. The liquid–liquid phase transition hypothesis, which posits the existence of distinct low-density and high-density liquid states separated by a first-order phase transition terminating at a critical point, has gained increasing experimental and computational support and offers a thermodynamically consistent framework for many of water’s anomalies. However, experimental challenges in avoiding crystallization near the postulated liquid–liquid critical point have focused attention to water’s canonical glassy states: low-density and high-density amorphous ice. Here, we use two Deep Potential machine-learning models, trained on the Strongly Constrained and Appropriatelymore » Normed density functional and the highly accurate Many-Body Polarizable potential, to conduct an investigation of water’s glassy phenomenology based on quantum mechanical calculations. Despite not being explicitly trained on amorphous ices, both models accurately capture the structure and transformation of the water glasses, including their interconversion along different thermodynamic paths. Isobaric quenching of liquid water at various pressures generates a continuum of intermediate amorphous ices and density fluctuations increase near the liquid–liquid critical pressure. The glass transition temperatures of the amorphous ices produced at different pressures exhibit two distinct branches, corresponding to low-density and high-density amorphous ice behaviors, consistent with experiment and the liquid–liquid transition hypothesis. Extrapolating transformation pressures from isothermal compressions to experimental compression rates brings our simulations into excellent agreement with data. Our findings demonstrate that machine-learning potentials trained on equilibrium phases can effectively model nonequilibrium glassy behavior and pave the way for studying long-timescale, out-of-equilibrium processes with quantum mechanical accuracy.« less

Concerns around water security in the United States have heightened the interest in industrial water treatment and reuse to improve water efficiency and operational reliability. Alongside nationwide efforts to expand industrial capacity, primary manufacturing sectors are adopting more resource-efficient technologies. This transition is expected to shift industrial water consumption patterns, driving the need for improved treatment and reuse practices. This study investigates opportunities for water use, treatment, and reuse in the iron and steel sector through a review of academic and industry literature and interviews with industry representatives. It identifies key challenges in water and wastewater management and outlines themore » conditions under which innovative treatment technologies could be deployed. Based on these insights, the study presents a practical water management action plan. Furthermore, it assesses water quality targets across different process operations, evaluates existing treatment technologies, and highlights challenges and opportunities for improvement relative to future performance expectations. Although water is often perceived as a low-cost commodity, industry feedback suggests that improvements in water use and treatment efficiency are typically prioritized only when they also reduce energy use, carbon emissions, or costs. This study advocates for a direct two-way partnership between industry and research audiences to bring their attention toward sustainable industrial water use, treatment, and reuse.« less

The global importance of data center water use is increasing with the rapid growth of digitalization and artificial intelligence. This study analyzes the factors influencing workload-level water use, measured in liters consumed per workload, to guide water-saving strategies in data centers. Our findings reveal workload-level water use variations exceeding 10,000-fold, driven by over 1000-fold differences in water consumption per kilowatt hour of server electricity consumed and approximately 10-fold differences in server workload efficiency. Key determinants are ranked as server efficiency, electrical grid water consumption factors, server utilization, cooling system type, infrastructure efficiency, climate zone, inactive server percentage, and server refreshmore » cycle. Notably, there is no single recipe for minimizing water use; instead, optimal outcomes depend on tailored combinations of these factors. This analysis addresses critical knowledge gaps by identifying the determinants of data center water use and exploring their achievable minima under diverse site-specific constraints.« less