Search Results (380)

A comprehensive UPLC-MS/MS method was developed and validated for the simultaneous separation and quantification of atenolol, propranolol, quinidine, and verapamil, using established intestinal permeability standards in the Caco-2 cell monolayer model. This in vitro model is widely accepted for predicting intestinal drug permeability and is formally recognized by global regulatory agencies, including the FDA, EMA, and WHO, as a surrogate for assessing drug permeability in biowaiver applications under the Biopharmaceutics Classification System (BCS) framework. Despite its regulatory importance, standardized methods for the simultaneous quantification of key permeability markers remain scarce. The selected compounds represent distinct transport pathways: paracellular (atenolol), passive transcellular (propranolol, verapamil), and P-glycoprotein-mediated efflux (quinidine). Method validation followed FDA guidelines and demonstrated high selectivity, linearity (r² > 0.998), precision, and accuracy. Solid-phase extraction enhanced recovery and reduced matrix effects. Application to Caco-2 permeability assays confirmed expected transport profiles, including P-gp inhibition effects with verapamil. By integrating multiple analytes in a single workflow, the method improves analytical throughput, supports mechanistic interpretation, and ensures consistency across assays. This advanced separation strategy, combined with sensitive mass spectrometric detection, supports regulatory and BCS-based classification studies, contributing to the standardization of permeability assessments in drug development. Full article

This paper addresses the critical challenge of insufficient solid-phase suction capacity in jet pumps during vacuum sand cleanout operations for low-pressure oil and gas wells. Through integrated numerical simulations validated by experimental measurements with under 15% error, a kind of nonlinear interaction mechanism among key operational and solid-phase parameters is revealed in this paper. The results demonstrate that due to intensified turbulent dissipation, particle diameters exceeding 0.5 mm will lead to a significant decrease in pump efficiency, while an increase in solid volume fraction can improve the solid transport rate but will reduce the energy conversion efficiency. Working pressure optimization shows that the pump efficiency will reach its maximum when the work pressure is 5 MPa, while if it is 8 MPa, the solid transport capacity will be increased by 116%. A discharge pressure exceeding 2.5 MPa will reduce the suction pressure difference and disrupt solid phase transport. A novel dual-metric framework considering the solid transport rate and pump efficiency is put forward in this paper, which includes limiting the particle diameter to 0.5 mm or less, maintaining a solid volume fraction below 30%, and keeping the working pressure between 5 and 8 MPa and the discharge pressure at 2.5 MPa or lower. This method can increase the sand removal efficiency to over 30% while minimizing energy loss, providing a validated theoretical basis for sustainable wellbore repair in depleted oil reservoirs. Full article

The global transition toward renewable energy and the electrification of transportation is imposing unprecedented power quality (PQ) challenges on modern distribution networks, rendering traditional governance models inadequate. To bridge the existing research gap of the lack of a holistic analytical framework, this review first establishes a systematic diagnostic methodology by introducing the “Triadic Governance Objectives–Scenario Matrix (TGO-SM),” which maps core objectives—harmonic suppression, voltage regulation, and three-phase balancing—against the distinct demands of high-penetration photovoltaic (PV), electric vehicle (EV) charging, and energy storage scenarios. Building upon this problem identification framework, the paper then provides a comprehensive review of advanced mitigation technologies, analyzing the performance and application of key ‘unit operations’ such as static synchronous compensators (STATCOMs), solid-state transformers (SSTs), grid-forming (GFM) inverters, and unified power quality conditioners (UPQCs). Subsequently, the review deconstructs the multi-timescale control conflicts inherent in these systems and proposes the forward-looking paradigm of “Distributed Dynamic Collaborative Governance (DDCG).” This future architecture envisions a fully autonomous grid, integrating edge intelligence, digital twins, and blockchain to shift from reactive compensation to predictive governance. Through this structured approach, the research provides a coherent strategy and a crucial theoretical roadmap for navigating the complexities of modern distribution grids and advancing toward a resilient and autonomous future. Full article

In the context of the current global transition toward low-carbon energy, the issue of $C{O}_2$ utilization has become increasingly important. One of the most promising natural targets for $C{O}_2$ sequestration is the terrigenous sedimentary formations found in oil, gas, and coal basins. It is generally assumed that $C{O}_2$ injected into such formations can be stored indefinitely in a stable form. However, the dissolution of $C{O}_2$ into subsurface water leads to a reduction in pH, which may cause partial dissolution of the host formation, altering the structure of the subsurface in the injection zone. This process is relatively slow, potentially unfolding over decades or even centuries, and its long-term consequences require careful investigation through mathematical modeling. The geological formation is treated as a partially soluble porous medium, where the dissolution rate is governed by surface chemical reactions occurring at the pore boundaries. In this study, we present an applied mathematical model that captures the coupled processes of mass transport, surface chemical reactions, and the resulting microscopic changes in the pore structure of the formation. To ensure the model remains grounded in realistic geological conditions, we based it on exploration data characterizing the composition and microstructure of the pore space typical of the Cenomanian suite in northern Western Siberia. The model incorporates the dominant geochemical reactions involving calcium carbonate (calcite, $CaC{O}_3$), characteristic of Cenomanian reservoir rocks. It describes the dissolution of $C{O}_2$ in the pore fluid and the associated evolution of ion concentrations, specifically $H^{+}$, $C{a}^{2+}$, and $HC{O}_3^{-}$. The input parameters are derived from experimental data. While the model focuses on calcite-based formations, the algorithm can be adapted to other mineralogies with appropriate modifications to the reaction terms. The simulation domain is defined as a cubic region with a side length of 1 $\mathsf{\mu }$m, representing a fragment of the geological formation with a porosity of 0.33. The pore space is initially filled with a mixture of liquid $C{O}_2$ and water at known saturation levels. The mathematical framework consists of a system of diffusion–reaction equations describing the dissolution of $C{O}_2$ in water and the subsequent mineral dissolution, coupled with a model for surface evolution of the solid phase. This model enables calculation of surface reaction rates within the porous medium and estimates the timescales over which significant changes in pore structure may occur, depending on the relative saturations of water and liquid $C{O}_2$. Full article

ZrB₂-HfB₂ composites allow us to obtain materials characterized by the high chemical resistance characteristic of HfB₂ while reducing density and improving sinterability due to the presence of ZrB₂. Since boride composites are difficult-to-sinter materials. One way to achieve high density during sintering is to add phases that activate mass transport processes and, after sintering, remain as composite components that do not degrade and even improve some properties of the borides. The following paper is a comprehensive review of the effects of various and the most commonly used sintering aids, i.e., SiC, B₄C, WC, MoSi₂, and CrSi₂, on the thermo-chemical properties of the ZrB₂-HfB₂ composites. High-density composites with a complex phase composition dominated by (Zr,Hf)B₂ solid solutions were obtained using a hot pressing method. The tests showed differences in the properties of the composites due to the type of sintering additives used. From the point of view of the thermo-chemical properties, the best additive was silicon carbide. The composites containing SiC, when compared to the initial, pure borides, were characterized by high thermal conductivity λ (80–150 W/m·K at 20–1000 °C), a significantly reduced thermal expansion coefficient (CTE ~6.20 × 10⁻⁶ 1/K at 20–1000 °C), and considerably improved oxidation resistance (up to 1400 °C). Full article

The development of high-performance solid electrolytes is critical to advancing solid-state lithium-ion batteries (SSBs), with lithium lanthanum zirconium oxide (LLZO) emerging as a leading candidate due to its chemical stability and wide electrochemical window. In this study, we systematically investigated the effects of cation dopants, including aluminum (Al³⁺), tantalum (Ta⁵⁺), gallium (Ga³⁺), and rubidium (Rb⁺), on the structural, electronic, and ionic transport properties of LLZO using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. It appeared that, among all simulated results, Al-LLZO exhibits the highest ionic conductivity of 1.439 × 10⁻² S/cm with reduced activation energy of 0.138 eV, driven by enhanced lithium vacancy concentrations and preserved cubic-phase stability. Ta-LLZO follows, with a conductivity of 7.12 × 10⁻³ S/cm, while Ga-LLZO and Rb-LLZO provide moderate conductivity of 3.73 × 10⁻³ S/cm and 3.32 × 10⁻³ S/cm, respectively. Charge density analysis reveals that Al and Ta dopants facilitate smoother lithium-ion migration by minimizing electrostatic barriers. Furthermore, Al-LLZO demonstrates low electronic conductivity (1.72 × 10⁻⁸ S/cm) and favorable binding energy, mitigating dendrite formation risks. Comparative evaluations of radial distribution functions (RDFs) and XRD patterns confirm the structural integrity of doped systems. Overall, Al emerges as the most effective and economically viable dopant, optimizing LLZO for scalable, durable, and high-conductivity solid-state batteries. Full article

The erosion resistance of materials against solid particles is a very important property, especially in the transportation of powders or in aeronautics (dust inside jet engines). There is a strong need to introduce new materials that have higher solid particle erosion resistance than state-of-the-art materials. Thus, in the present work, the solid erosion particles of high entropy alloys (HEAs) based on the Al0.7CoCrFeNi matrix were studied compared to the state-of-the-art stainless steel AISI 304. Furthermore, the effect of the addition of Ti to HEAs on hardness and erosion resistance was investigated. Current research included the development of the chemical composition of a new kind of HEA designed on the basis of thermodynamical calculations performed in CALPHAD, its manufacturing, full characterization involving microstructural and phase analyses, hardness measurements, solid particle erosion tests, and finally, the elucidation of erosion mechanisms. It was found that HEAs showed higher hardness as well as erosion resistance than AISI 304. Moreover, it was found that the increase in Ti content in an HEA resulted in an increase in the hardness and resistance to the erosion of the studied HEA. As the main reason for this phenomenon, the stabilization of the β-BCC phase, suppression of the α-FCC phase, and the appearance of the Ni₃Ti phase in the studied HEA were claimed. Full article

The microtubule-associated protein tau plays an essential role in regulating the dynamic assembly of microtubules and is implicated in axonal elongation and maturation, axonal transport, synaptic plasticity regulation, and genetic stability maintenance. Nevertheless, the assembly of tau into neurofibrillary tangles in neurons is a pathological hallmark of a group of neurodegenerative diseases known as tauopathies. Despite enormous efforts and rapid advancements in the field, effective treatment remains lacking for these diseases. In this review, we provide an overview of the structure and phase transition of tau protein. In particular, we focus on the involvement of liquid–liquid phase separation in the biology and pathology of tau. We then discuss several potential strategies for combating tauopathies in the context of phase separation: (i) modulating the formation of tau condensates, (ii) delaying the liquid-to-solid transition of tau condensates, (iii) reducing the enrichment of aggregation-prone species into tau condensates, and (iv) suppressing abnormal post-translational modifications on tau inside condensates. Deciphering the structure–activity relationship of tau phase transition modulators and uncovering the conformational changes in tau during phase transitions will aid in developing therapeutic agents targeting tau in the context of phase separation. Full article

The shortage of tellurium and toxicity of lead are major obstacles to scaling mid-temperature thermoelectric generators. We engineer quaternary lead chalcogenides with composition (Pb_0.8Ge_0.2Te)_0.95-x(PbSe)_0.05(PbS)_x (0 ≤ x ≤ 0.25), where Pb is lead, Ge is germanium, Te is tellurium, Se is selenium, S is sulfur, and x denotes the molar fraction of lead sulfide (PbS). The primary novelty lies in achieving ultra-low thermal conductivity through controlled phase segregation induced by systematic PbS incorporation. X-ray diffraction analysis reveals single-phase solid solutions up to x ≈ 0.10, with secondary PbS precipitates forming beyond this threshold. These PbS-rich phases create hierarchical microstructures that scatter phonons across multiple length scales, suppressing total thermal conductivity to 0.6 Wm⁻¹K⁻¹ at x = 0.15—approximately 84% lower than pristine lead telluride (PbTe) and approaching glass-like thermal conductivity values. Electrical transport measurements demonstrate sulfur’s role as an electron donor, enabling carrier-type control from p-type to n-type conduction. Despite moderate electrical power factors, the optimized composition (x = 0.20) achieves a peak dimensionless figure of merit ZT ≈ 0.34 at 650 K. This work demonstrates an effective strategy for tellurium-lean, lead-reduced thermoelectric materials through sulfur-induced phase segregation, providing practical design guidelines for sustainable waste heat recovery applications. 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

Eskebornite (CuFeSe₂), a member of the I–III–VI₂ ternary semiconductor family, was explored in this study as a potential thermoelectric material, offering new insights into its synthesis, structural characteristics, and transport behavior. Structurally analogous to chalcopyrite (CuFeS₂)—an extensively studied antiferromagnetic semiconductor—eskebornite remains relatively underexplored, particularly regarding its solid-state synthesis and thermoelectric performance. To address this gap, pure eskebornite was synthesized via mechanical alloying followed by hot pressing, a method that enables the fine control of its phase composition and microstructural features. The synthesized undoped CuFeSe₂ exhibited p-type nondegenerate semiconducting behavior, with electrical conductivity increasing monotonically over the temperature range of 323–623 K, indicative of thermally activated carrier transport. Simultaneously, a decreasing trend in thermal conductivity with temperature was observed, likely resulting from intensified phonon scattering, which serves to suppress heat transport and enhance the thermoelectric efficiency by maintaining a thermal gradient across the material. A peak in the Seebeck coefficient occurred between 473 and 523 K, suggesting the onset of intrinsic carrier excitation and a transition in dominant carrier transport mechanisms. The material exhibited a maximum power factor of 1.55 μWm⁻¹K⁻², while the dimensionless thermoelectric figure of merit (ZT) reached a peak value of 0.37 × 10⁻³ at 523 K. Although the ZT remains low, these results underscore the potential of eskebornite as a thermoelectric candidate, with substantial room for optimization through chemical doping, microstructural engineering, or nanostructuring approaches to enhance the carrier mobility and reduce the lattice thermal conductivity. Full article

Active and abandoned mining sites are significant sources of heavy metals and metalloid pollution, leading to serious environmental issues. This study assessed the environmental risks posed by potentially toxic elements (PTEs), specifically arsenic (As) and antimony (Sb), in the Technosols (mining residues) of the former Pejão coal mine complex in Northern Portugal, a site impacted by forest wildfires in October 2017 that triggered underground combustion within the waste heaps. Our methodology involved determining the “pseudo-total” concentrations of As and Sb in the collected heap samples using microwave digestion with aqua regia (ISO 12914), followed by analysis using hydride generation-atomic absorption spectroscopy (HG-AAS). The concentrations of As an Sb ranging from 31.0 to 68.6 mg kg⁻¹ and 4.8 to 8.3 mg kg⁻¹, respectively, were found to be above the European background values reported in project FOREGS (11.6 mg kg⁻¹ for As and 1.04 mg kg⁻¹ for Sb) and Portuguese Environment Agency (APA) reference values for agricultural soils (11 mg kg⁻¹ for As and 7.5 mg kg⁻¹ for Sb), indicating significant enrichment of these PTEs. Based on average I_geo values, As contamination overall was classified as “unpolluted to moderately polluted” while Sb contamination was classified as “moderately polluted” in the waste pile samples and “unpolluted to moderately polluted” in the downhill soil samples. However, total PTE content alone is insufficient for a comprehensive environmental risk assessment. Therefore, further studies on As and Sb fractionation and speciation were conducted using the Shiowatana sequential extraction procedure (SEP). The results showed that As and Sb levels in the more mobile fractions were not significant. This suggests that the enrichment in the burned (BCW) and unburned (UCW) coal waste areas of the mine is likely due to the stockpiling of lithic fragments, primarily coals hosting arsenian pyrites and stibnite which largely traps these elements within its crystalline structure. The observed enrichment in downhill soils (DS) is attributed to mechanical weathering, rock fragment erosion, and transport processes. Given the strong association of these elements with solid phases, the risk of leaching into surface waters and aquifers is considered low. This work underscores the importance of a holistic approach to environmental risk assessment at former mining sites, contributing to the development of sustainable remediation strategies for long-term environmental protection. Full article

This review offers an in-depth analysis of soil contamination, discussing the origins, impacts, and remediation strategies, as well as the complex connections with interfacial chemistry. Interfacial chemistry plays a critical role in addressing soil contamination by governing the interactions between pollutants, soil particles, water, and remediation agents at phase boundaries (solid–liquid, solid–gas). Some key aspects include adsorption/desorption that controls pollutants binding to soil surfaces; chemical transformation which facilitates redox, hydrolysis, or catalytic reactions at interfaces to degrade contaminants; colloidal transport that affects the movement of nanoparticle-bound contaminants through soil pores; and techniques like soil washing, phytoremediation and permeable reactive barriers that can neutralize soil pollutants. The combination of interfacial chemistry and soil remediation techniques offers rich opportunities for improving predictive models of contaminant fate. Such approaches represent a paradigm shift from equilibrium-based remediation to dynamic process management. The review demonstrates how heterogeneous interfaces and molecular-scale dynamics dictate contaminant behavior. Furthermore, in addition to consolidating existing knowledge, the review also pioneers new directions by revealing how interfacial processes can optimize soil decontamination, offering actionable insights for researchers and policy makers. By understanding and manipulating interfacial chemical processes, scientists can develop more precise and sustainable cleanup methods. Full article

In this study, we couple precise interface engineering via alternating current electrophoretic deposition (AC–EPD) with performance-enhancing structural transformation via annealing, enabling the development of high-performance, stable, and tunable Mn-based cathodes for aqueous zinc-ion batteries (ZIBs). Using AC–EPD to fabricate Mn(BTC) (BTC = 1,3,5-benzenetricarboxylic acid) cathodes followed by thermal annealing to synthesize MOF-derived Mn₃O₄ offers a synergistic approach that addresses several key challenges in aqueous ZIB systems. The Mn₃O₄ cathode prepared via AC–EPD from Mn(BTC) exhibited a remarkable specific capacity of up to 430 mAh/g at a current density of 200 mA/g. Interestingly, the capacity continued to increase progressively with cycling, suggesting dynamic structural or interfacial changes that improved Zn²⁺ transport and utilization over time. Such capacity enhancement behavior during prolonged cycling at elevated rates has not been observed in previously reported Mn₃O₄-based ZIB systems. Kinetic analysis further revealed that the charge storage process is predominantly governed by diffusion-controlled mechanisms. This behavior can be attributed to the intrinsic characteristics of the Mn₃O₄ phase formed from the MOF precursor, where the bulk redox reactions involving Zn²⁺ insertion require ion migration into the electrode interior. Even though the electrode was processed as an ultrathin film with enhanced electrolyte contact, the charge storage remains limited by solid-state ion diffusion rather than fast surface-driven reactions, reinforcing the diffusion-dominant nature of the system. Full article

A 3D-printed device was designed and printed by a stereolithographic technique (SLA) and coated with a highly selective solid phase extraction resin for on-site diclofenac extraction from wastewater, avoiding the transport and treatment of large volumes of samples in the laboratory. The best results in terms of chemical and mechanical resistance were obtained with Rigid 10K resin. The “stick-and-cure” impregnation technique was used to coat the 3D-printed device with Oasis^® HLB resin. The coated 3D-printed device can be reused up to eight times without losing extraction efficiency. The eluent and derivatization reagent volumes were optimized by a multivariate design. The proposed method allowed for the extraction and determination of diclofenac by PTV-GC-MS, achieving methodological detection and quantification limits of 0.019 and 0.055 μg L⁻¹, respectively, with a preconcentration factor of 46. The analysis time was 23 min per sample. To validate the proposed methodology, addition/recovery tests were carried out in different wastewater samples, obtaining recoveries above 90%. The methodology was applied at the wastewater treatment plant (WWTP) of Calvià (Mallorca, Spain), finding diclofenac in concentrations of 15.39 ± 0.07 μg L⁻¹ at the input of the primary decantation process, 4.48 ± 0.03 μg L⁻¹ at the output of the secondary decantation, and 0.099 ± 0.001 μg L⁻¹ at the output of the tertiary treatment, demonstrating the feasibility of the on-site extraction method in monitoring diclofenac over a wide concentration range. Finally, a greenness index of 0.58 for the proposed on-site sample preparation was achieved according to the AGREEprep metrics, making it an eco-friendly alternative for diclofenac monitoring. Full article