Search Results (132)

The main characteristics of the large number of coffee species are differences in aroma and caffeine content. Labeled blends of Coffea arabica (C. arabica) and Coffea canephora (C. canephora) are common to broaden the flavor profile or enhance the stimulating effect of the beverage. New emerging species such as Coffea liberica (C. liberica) further increase the variability in blends. However, significant price differences between coffee species increase the risk of unlabeled blends and thus influence food quality and safety for consumers. In this study, a prototypic hyphenation of trapped headspace-gas chromatography-ion mobility spectrometry-quadrupole mass spectrometry (THS-GC-IMS-QMS) was used for the detection of characteristic compounds of C. arabica, C. canephora, and C. liberica in green and roasted coffee samples. For the discrimination of coffee species with IMS data, multivariate resolution with multivariate curve resolution–alternating least squares (MCR-ALS) prior to partial least squares–discriminant analysis (PLS-DA) was evaluated. With this approach, the classification accuracy, as well as sensitivity and specificity, of the PLS-DA model was significantly improved from an overall accuracy of 87% without prior feature selection to 92%. As MCR-ALS preserves the physical and chemical properties of the original data, characteristic features were determined for subsequent substance identification. The simultaneously generated QMS data allowed for partial annotation of the characteristic volatile organic compounds (VOC) of roasted coffee. Full article

Lung adenocarcinoma (LUAD), the most prevalent subtype of non-small cell lung carcinoma (NSCLC), commonly metastasizes to the brain, particularly in advanced stages. Since brain metastases (BMs) are a leading cause of morbidity and mortality in LUAD patients, their early detection is critical, necessitating the identification of reliable biomarkers. Gangliosides (GGs), a class of bioactive glycosphingolipids involved in cell signaling, adhesion, and immune regulation, have emerged as promising candidates for diagnostic and therapeutic targeting in LUAD-associated brain metastases (BMLA). In this context, ion mobility spectrometry mass spectrometry (IMS-MS) was employed here to analyze GG alterations in BMLA tissues compared to healthy cerebellar control. The results revealed marked differences, including a reduction in the total number of species, altered sialylation profiles, and variations in fatty acid chain length and sphingoid base hydroxylation. GM3, a monosialodihexosylganglioside, was significantly overexpressed in BMLA, supporting its role in tumor progression via immune evasion and oncogenic signaling. Elevated levels of the brain-specific GT1 ganglioside further point to its possible role as a metastasis-associated biomarker, while the presence of asialogangliosides, absent in normal brain, suggests adaptation to the brain microenvironment. Structural modifications such as O-acetylation, fucosylation, and CH₃COO⁻ were more frequent in BMLA, being associated with aggressive tumor phenotypes. Ceramide profiles revealed increased levels of proliferative C16- and C24-ceramides and decreased pro-apoptotic C18-ceramide. Additionally, GM3(d18:1/22:0) and GD3(d18:1/16:0), identified as potential BMLA biomarkers, were structurally characterized using (−) nanoelectrospray ionization (nanoESI) IMS collision-induced dissociation tandem MS (CID MS/MS). Collectively, these findings highlight the clinical potential of GGs for early diagnosis and targeted therapy in BMLA. Full article

This study investigates the interaction of humic acid (HA) with magnetite nanoparticles and its impact on the adsorption behavior of the HA-coated magnetite (Fe₃O₄) nanoparticles towards uranium (U-232) in aqueous solutions. The particle surface modification was performed using HA solutions of varying concentrations (0.01, 0.1, and 1.0 g/L). Zeta potential measurements revealed a significant shift in surface charge—from positive values (+13 mV) for unmodified particles to negative values (down to −30 mV) due to the presence of carboxylic moieties on the particle surface. Batch adsorption experiments at pH 5.6 demonstrated that increasing HA coating markedly improves the U-232 adsorption, with K_d values rising by up to an order of magnitude compared to unmodified Fe₃O₄ nanoparticles. The enhanced performance is linked to both the greater number of surface-active sites and the increased negative surface charge introduced by the HA layer. Despite the HA coating, the hydrodynamic diameter of the particles remains largely unaffected, preserving colloidal stability. The latter is also corroborated by SEM-EDX analysis. Overall, this work highlights the role of HA in the adsorption behavior of magnetite particles towards (radio)toxic metal ions, which is of particular interest regarding their mobility in the geosphere and their removal from contaminated waters. Full article

The high acidity of blueberry wine remains a critical factor limiting consumer acceptance. In this study, an acid-reducing yeast strain isolated from naturally fermented blueberry juice was co-fermented with Saccharomyces cerevisiae to evaluate its effects on physicochemical properties and the profile of volatile compounds, characterized using gas chromatography–mass spectrometry (GC-MS) and gas chromatography-ion mobility spectrometry (GC-IMS). Results demonstrated that a yeast strain isolated from 484 candidate strains achieved a citric acid reduction rate of 92.04 ± 2.76% and was identified as Saturnispora diversa. This strain has been deposited in the China General Microbiological Culture Collection Center (CGMCC) with the accession number CGMCC No. 28902. Co-fermentation with Saccharomyces cerevisiae significantly reduced the acidity of blueberry wine, while exerting no significant impact on other physicochemical properties. The combined GC-MS and GC-IMS approach provided comprehensive volatile profiling, revealing that Saccharomyces cerevisiae fermentation preferentially enhanced ester biosynthesis, while the acid-reducing co-fermentation system optimized flavor balance. Collectively, the synergistic use of acid-reducing and Saccharomyces cerevisiae offers a promising production strategy for premium blueberry wine, effectively mitigating excessive acidity to improve palatability while preserving aroma integrity. Full article

Chlorpyrifos CPF (O,O-diethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate), known also as Chlorpyrifos-ethyl, is one of the most utilized organophosphorus pesticides worldwide. Additionally, CPF could be used as a chemical warfare agent surrogate. Although its acute toxicity is not high, it is responsible for both a large number of intoxications and chronic, delayed neurological effects. In this work, it is reported for the first time the qualitative and quantitative response produced by CPF vapors, using a pocket-held Time-of-Flight Ion Mobility Spectrometer (ToF IMS) with a non-radioactive ionization source and ammonia doping, model LCD-3.2E (Smiths Detection Ltd.), operated near ambient temperature (below 30 °C). Spectra of CPF in positive ion mode included two distinct product ion peaks; thus, identification of CPF vapors by IMS relies on these peaks—the monomer M·NH₄⁺ with reduced ion mobility K₀ = ca. 1.76 cm² V⁻¹ s⁻¹ and the dimer M₂·NH₄⁺ with K₀ = ca. 1.47 cm² V⁻¹ s⁻¹ (where M may be assignable to CPF molecule)—and positive reactant ions (Pos RIP) have K₀ = ca. 2.25 cm² V⁻¹ s⁻¹. Excellent sensitivity, with a limit of detection LOD of 0.72 ppb_v (10.5 μg m⁻³) and a limit of quantification LOQ of 2.41 ppb_v (35.1 μg m⁻³), has been noticed; linear response was up to 100 ppb_v, while saturation occurs over ca. 1000 ppb_v (14.6 mg m⁻³). Our results demonstrate that this method provides a robust tool for both off-site and on-site detecting and quantifying CPF vapors at trace levels, which has strong implications for either industrial hygiene or forensic investigations concerning the pesticide Chlorpyrifos, as well as for monitoring of environmental contamination by organophosphorus pesticides. Full article

This study aims to clarify the temperature-dependent degradation mechanisms of the steel–concrete interface in NaCl solution environments at the nanoscale, focusing on the key components of calcium silicate hydrate (C-S-H, the primary hydration product of cement) and iron oxyhydroxide (γ-FeOOH, a critical component of steel passive films in highly alkaline environments). Using Materials Studio software (2023) and molecular dynamics simulations, the evolution of the interface’s performance under temperatures ranging from 300 K to 390 K (corresponding to 27 °C to 117 °C) is systematically investigated. The results reveal that elevated temperatures degrade the performance of C-S-H/γ-FeOOH interfaces through three main mechanisms: (1) The stability of the hydration shell around aggressive ions is weakened, enabling these ions to occupy the coordination positions of calcium ions on the interface and form stable ion pairs with surface calcium ions, thereby weakening interfacial bonding. (2) The mobility of surface calcium ions is enhanced, reducing the strength of the interaction of ion pairs and diminishing the mediating role of calcium ions in connecting the C-S-H and γ-FeOOH phases. (3) Hydrogen bond stability at the interface decreases, as indicated by reduced hydrogen bond angles and numbers, coupled with increased hydrogen bond lengths. The above three reasons lead to a decrease in adsorption energy in the C-S-H/γ-FeOOH interface, which degrades the interface bond’s performance. Full article

The mechanism by which voltage-gated ion channels open and close has been the subject of intensive investigation for decades. For a large class of potassium channels and related sodium channels, the consensus has been that the gating current preceding the main ionic current is a large movement of positively charged segments of protein from voltage-sensing domains that are mechanically connected to the gate through linker sections of the protein, thus opening and closing the gate. We have pointed out that this mechanism is based on evidence that has alternate interpretations in which protons move. Very little literature considers the role of water and protons in gating, although water must be present, and there is evidence that protons can move in related channels. It is known that water has properties in confined spaces and at the surface of proteins different from those in bulk water. In addition, there is the possibility of quantum properties that are associated with mobile protons and the hydrogen bonds that must be present in the pore; these are likely to be of major importance in gating. In this review, we consider the evidence that indicates a central role for water and the mobility of protons, as well as alternate ways to interpret the evidence of the standard model in which a segment of protein moves. We discuss evidence that includes the importance of quantum effects and hydrogen bonding in confined spaces. K⁺ must be partially dehydrated as it passes the gate, and a possible mechanism for this is considered; added protons could prevent this mechanism from operating, thus closing the channel. The implications of certain mutations have been unclear, and we offer consistent interpretations for some that are of particular interest. Evidence for proton transport in response to voltage change includes a similarity in sequence to the H_v1 channel; this appears to be conserved in a number of K⁺ channels. We also consider evidence for a switch in -OH side chain orientation in certain key serines and threonines. Full article

Today, lithium-ion batteries (LIBs) are widespread and play a vital role in advancing portable electronics (laptops and mobile phones), green energy technology (electrical vehicles), and renewable energy systems. There is about 30% off-spec scrap LIB production during manufacturing. This trend has caused the accumulation of a huge number of spent LIBs. In addition to containing chemicals that are harmful to the environment, these batteries also contain critical metals; their recycling will greatly help to maintain a green and sustainable economic transition. Therefore, this issue has forced researchers to seek cost-effective and eco-friendly strategies for recycling LIBs. The pretreatment of waste batteries is an essential part of LIB recycling. This article aims to comprehensively review the basic structure of LIBS and existing pretreatment methods in recycling critical metals from LIBs, with a special focus on recent innovations. This manuscript has been prepared to help researchers conduct cutting-edge and novel research in LIB pretreatment and recycling. This approach not only helps researchers to understand the concepts, but also helps to identify and evaluate the strengths and weaknesses of different pretreatment methods. Also, in addition to mentioning the existing research limitations, suggestions for future research perspectives and less investigated areas that need further research have been presented. Full article

This article discusses the superionic glassy GeS₂-Sb₂S₃-AgI system with mobile silver ions as a material for creating new energy-efficient solid-state ion emitters. The effect of replacing silver iodide with germanium sulfide on the structure of the electrolyte, activation energy of diffusion, and specific ionic conductivity was studied. Electrolytes (2.5 + x)GeS₂-27.5Sb₂S₃-(70 − x)AgI, x = 0, 5, 10, 15 were synthesized using the melt-quenching technique in evacuated quartz ampoules. The temperature dependence of conductivity and glass stability parameters (Hruby’s, Weinberg’s and Lu–Liu’s) were determined for them, and the mechanism for increasing glass-forming ability was clarified. It was shown that the presence of iodine in a germanium structural unit is more preferable than in an antimony structural unit; germanium structural units compete for iodine, reducing the number of SbI₃ crystallization centers and chain terminations, resulting in additional structural connectivity and stability. It was shown that when silver iodide was replaced by germanium sulfide, the decrease in conductivity due to the reduction in charge carriers was less than expected due to the expansion of the conduction channels. Full article

Battery modules in eco-friendly mobility are composed of series and parallel connections of multiple lithium-ion battery cells. As the number of lithium-ion cells in the battery module increases, the cell connection configuration becomes a critical factor affecting the module’s usable capacity efficiency. Therefore, careful consideration of this factor is essential in battery module design. Various design elements have been studied to optimize the performance of battery modules. Among these elements, the method of terminal connection affects the distribution of resistance components in each cell, causing DOD (Depth of Discharge) variation. Previous research has focused on determining the optimal terminal placement and cell connection method to minimize DOD variation between cells. However, these studies did not consider temperature effects. Since temperature acts as a major variable affecting the DOD of each cell, comprehensive research that includes this factor is necessary. This research performed 3D thermal flow analysis using Ansys Fluent 2024 R2 and validated the simulation environment by comparing actual experimental and simulation results for a single cell. Based on the validated simulation environment, this research analyzed the impact of temperature distribution on cell performance in a 4S3P module and proposed a method of terminal connection, which achieved a 70% reduction in SOC deviation compared to conventional methods. Additionally, this research suggests that when the module configuration changes, a new design approach specific to that configuration is necessary to minimize SOC deviation. Full article

In this research, Hall effect experiments and optical fittings were mainly conducted to elucidate the effect of hydrogen annealing on the electronic properties of polycrystalline Al-doped Zinc Oxide thin films by distinguishing the scattering by ion impurities and the scattering by grain boundaries. By comparing the carrier density and those mobilities of H₂-annealed samples with Ar-annealed samples, the effect of H₂ annealing was highlighted. AZO thin films were prepared on the quartz glass substrate at R.T. by an RF magnetron sputtering method, and the carrier density was controlled by changing the number of Al chips on the Zn target. After fabricating them, they were post-annealed in hydrogen or argon gas. Optical fitting was based on the Drude model using the experimental data of Near-Infrared spectroscopy, and the mobility at grain boundaries was analyzed by Seto’s theory. Other optical and crystalline properties were also checked by SEM, EDX, XRD and profilometer. It is indicated that the H₂ annealing would improve both carrier density and mobility. The analysis referring to Seto’s theory implied that the improvement of mobility was caused by the carrier generation from introduced hydrogen atoms both at the grain boundary and its intragrain region. Furthermore, the effect of H₂ annealing is relatively pronounced especially in low-doped region, which implies that Al and H have some interaction in AZO thin film. The interaction between Al and H in AZO thin film is still not confirmed, but this result implied that this interaction negatively affects the mobility at grain boundary. Full article

CuMn_1−xMg_xO₂ (x = 0–0.06) polycrystalline samples were prepared using the hydrothermal method at T = 100 °C for 24 h in Teflon-line stainless steel autoclaves. The samples were crystallized, forming crednerite structures (C2/m space group), and the Mg²⁺ substitution onto the Mn³⁺ site induced small changes in the unit cell parameters and volume. Based on complex impedance measurements made between 20 Hz and 2 MHz, at different concentrations of Mg ions (x), the electrical conductivity (σ), the electric modulus (M), and the complex dielectric permittivity (ε) were determined. The conductivity spectrum, σ(f, x), follows the Jonscher universal law and enables the determination of the static conductivity (σ_DC) of the samples. The results showed that, when increasing the concentration x from 0 to 6%, σ_DC varied from 15.36 × 10⁻⁵ S/m to 16.42 × 10⁻⁵ S/m, with a minimum of 4.85 × 10⁻⁵ S/m found at a concentration of x = 4%. Using variable range hopping (VRH) and correlated barrier hopping (CBH) theoretical models, the electrical mechanism in the samples was explained. The band gap energy (W_m), charge carrier mobility (μ), number density (N_C) of effective charge carriers, and hopping frequency (ω_h) were evaluated at different concentrations (x) of substitution with Mg. In addition, using measurements of the temperature dependence of σ_DC(T) between 300 and 400 K, the thermal activation energy (E_A) of the samples was evaluated. Additionally, the dielectric behavior of the samples was explained by the interfacial relaxation process. This knowledge of the electrical properties of the CuMn_1−xMgxO₂ (x = 0–0.06) polycrystalline crednerite is of interest for their use in photocatalytic, electronic, or other applications. Full article

Data on the diffusion and migration characteristics of rare earth metal ions in fluoride molten salt systems are crucial for optimizing the electrolytic preparation of rare earth metals and alloys. This study investigated the solubility, conductivity, and density of the (LiF-CaF₂)_eut. system saturated with Nd₂O₃ using the isothermal saturation method, conductivity cell constant variation, and the Archimedes method, respectively. Employing the Hittorf method’s principles, a three-compartment electrolyzer was designed to determine the mobility number of dissolved Nd* (III) ions in the saturated (LiF-CaF₂)_eut.-Nd₂O₃ system. The radial distribution function was computed via ab initio molecular dynamics, and the self-diffusion coefficient of ions in the system was analyzed. Utilizing the Nernst–Einstein equation, the diffusion coefficient of Nd* (III) ions was calculated. The solubility, conductivity, and density of the saturated (LiF-CaF₂)_eut.-Nd₂O₃ system exhibit linear variation within 1173–1473 K. The mobility number of solvated Nd* (III) ions increases linearly with temperature, displaying nonlinear variation with potential within 3.5–4.5 V, and gradually decreases after reaching a maximum of 4.0–4.25 V. The radial distribution function reveals the highest diffusion and mobility barriers for Nd* (III) ions, with solvated O* (II) ions presenting the most significant hindrance. The Nd* (III) ion diffusion coefficients linearly increase with temperature (1123–1373 K) under specific potential conditions (3.5–4.5 V) but exhibit nonlinear changes with potential (3.5–4.5 V) under fixed temperature conditions (1123–1373 K), then decrease after peaking within 4.0–4.5 V. The diffusion coefficients of Nd* (III) ions are sensitive to potential changes. Full article

With the rapid global increase in the use of digital devices and electric vehicles, solid polymer electrolytes (SPEs) have emerged as promising candidates for all-solid-state batteries. They are expected to resolve safety concerns and overcome the limitations of energy density and charging speed associated with traditional Li-ion batteries with liquid electrolytes. However, a limited understanding of ionic conduction mechanisms remains a significant barrier to their further development and practical application. In this study, we employed molecular dynamics simulations using the COMPASS II force field under NPT/NVT ensembles at 298 K to investigate the static and dynamic properties of poly(ethylene carbonate) (PEC) electrolytes at various salt concentrations. Key analyses included the radial distribution function, solvation free energy, and mean-square displacement (MSD) of individual Li cations. Based on their MSD data, Li cations were categorized into “faster” or “slower” groups, corresponding to conductivity levels above or below the average in each model. Our findings reveal that, at higher concentrations, a smaller fraction of faster Li cations contributes disproportionately more than slower Li cations to the overall mobility, highlighting that targeted manipulation of solvation structures could enhance ion transport efficiency in highly concentrated SPEs. Additionally, changes in coordination number and solvation free energy for both faster and slower Li cations suggest the existence of three different solvation patterns as salt concentration increases. These insights provide a deeper understanding of ionic transport and solvation structures in PEC electrolytes, with potential implications for the design of more efficient all-solid-state batteries. Full article

Lithium-ion battery systems are a core component for electric mobility, which has become increasingly important in the last decade. The rising number of new manufacturers and model variants also increases competitive pressure. Competition is shortening development times. At the same time, the range of technology options for batteries is growing steadily. Fast and well-founded concept development is becoming even more essential in this increasingly complex environment. For this purpose, various model-based systems engineering (MBSE) methods are analyzed and evaluated. Based on this, the battery modeling framework is derived and described, tailored to the needs of battery development. The validation of the methodological approach is demonstrated by the simulation workflow from an electrical cell characterization to the thermal evaluation of different cooling methods. Full article