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19 pages, 1692 KB  
Article
Cerebral Blood Flow and Blood–Brain Barrier Water Exchange in Major Depressive Disorder: Evidence from Diffusion-Prepared Arterial Spin Labelling MRI
by Simonas Jesmanas, Eglė Milašauskienė, Julius Burkauskas, Vilmantė Borutaitė, Kristina Škėmienė, Virginija Adomaitienė, Brigita Gradauskienė, Saulius Lukoševičius, Rymantė Gleiznienė, Guy C. Brown and Vesta Steiblienė
Brain Sci. 2026, 16(1), 27; https://doi.org/10.3390/brainsci16010027 - 25 Dec 2025
Viewed by 782
Abstract
Background: Diffusion-prepared pseudo-continuous arterial spin labelling (DP-pCASL) can quantify the cerebral blood flow (CBF) and the water exchange rate (kw) across the blood–brain barrier (BBB). Little is known about the BBB water exchange in major depressive disorder (MDD). Objective: We aimed to explore [...] Read more.
Background: Diffusion-prepared pseudo-continuous arterial spin labelling (DP-pCASL) can quantify the cerebral blood flow (CBF) and the water exchange rate (kw) across the blood–brain barrier (BBB). Little is known about the BBB water exchange in major depressive disorder (MDD). Objective: We aimed to explore the associations between kw, CBF, peripheral inflammation, and MDD. Methods: Using DP-pCASL, we measured the global and selected regional kw and CBF together with blood plasma levels of lipopolysaccharide (LPS) and inflammatory cytokines in 85 patients with MDD and 51 controls. Results: The global CBF was significantly lower in MDD patients compared with controls (means of 51 and 57 mL/100 g/min, respectively; p = 0.006), with similar reductions found in the dorsolateral and ventromedial prefrontal, anterior, and posterior cingulate regions, while no differences were found in the amygdala and the isthmic cingulate. There were no differences in the kw between groups globally (means of 128 min−1; p = 0.958) and in the studied regions. Among MDD patients, the kw was weakly correlated with the MADRS scores (r = 0.231, p = 0.034). There were no associations between kw, CBF, and inflammatory markers (LPS, IL-6, IL-10, TNF-α, IFN-γ). Logistic regression showed that a combination of the regional CBF < 59.22 mL/100 g/min together with LPS > 143.58 pg/mL and/or IL-10 > 0 pg/mL distinguished MDD patients from controls with a moderate accuracy of 83.1% (sensitivity = 94.1%, specificity = 64.7%, AUC = 0.876). Conclusions: DP-pCASL imaging confirmed previous findings of reduced CBF in MDD, which together with LPS and IL-10 concentrations were independent significant predictors of MDD. However, no changes in the BBB water exchange were found, suggesting that it may not be as significant as CBF in MDD pathophysiology. Full article
(This article belongs to the Section Neuropsychiatry)
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9 pages, 240 KB  
Article
Second-Order Pseudo-Hermitian Spin-1/2 Bosons
by Armando de la C. Rangel-Pantoja, I. Díaz-Saldaña and Carlos A. Vaquera-Araujo
Universe 2025, 11(12), 400; https://doi.org/10.3390/universe11120400 - 5 Dec 2025
Cited by 1 | Viewed by 633
Abstract
The canonical quantization of a field theory for spin-1/2 massive bosons that satisfy the Klein–Gordon equation is presented. The breakdown of the usual spin–statistics connection is due to the redefinition of the dual field, rendering the theory pseudo-Hermitian. The normal-ordered Hamiltonian is bounded [...] Read more.
The canonical quantization of a field theory for spin-1/2 massive bosons that satisfy the Klein–Gordon equation is presented. The breakdown of the usual spin–statistics connection is due to the redefinition of the dual field, rendering the theory pseudo-Hermitian. The normal-ordered Hamiltonian is bounded from below with real eigenvalues, and the theory is consistent with microcausality and invariant under parity, charge conjugation and time reversal. Full article
(This article belongs to the Section Field Theory)
19 pages, 930 KB  
Review
de Gennes–Suzuki–Kubo Quantum Ising Mean-Field Dynamics: Applications to Quantum Hysteresis, Heat Engines, and Annealing
by Soumyaditya Das, Soumyajyoti Biswas, Muktish Acharyya and Bikas K. Chakrabarti
Condens. Matter 2025, 10(4), 58; https://doi.org/10.3390/condmat10040058 - 20 Nov 2025
Viewed by 1201
Abstract
We briefly review the early development of the mean-field dynamics for cooperatively interacting quantum many-body systems, mapped to pseudo-spin (Ising-like) systems. We start with (Anderson, 1958) pseudo-spin mapping the BCS (1957) Hamiltonian of superconductivity, reducing it to a mean-field Hamiltonian of the XY [...] Read more.
We briefly review the early development of the mean-field dynamics for cooperatively interacting quantum many-body systems, mapped to pseudo-spin (Ising-like) systems. We start with (Anderson, 1958) pseudo-spin mapping the BCS (1957) Hamiltonian of superconductivity, reducing it to a mean-field Hamiltonian of the XY (or effectively Ising) model in a transverse field. Then, we obtain the mean-field estimate for the equilibrium gap in the ground-state energy at different temperatures (gap disappearing at the transition temperature), which fits Landau’s (1949) phenomenological theory of superfluidity. We then present in detail a general dynamical extension (for non-equilibrium cases) of the mean-field theory of quantum Ising systems (in a transverse field), following de Gennes’ (1963) decomposition of the mean field into the orthogonal classical cooperative (longitudinal) component and the quantum (transverse) component, with each of the component following Suzuki–Kubo (1968) mean-field dynamics. Next, we discuss its applications to quantum hysteresis in Ising magnets (in the presence of an oscillating transverse field), to quantum heat engines (employing the transverse Ising model as a working fluid), and to the quantum annealing of the Sherrington–Kirkpatrick (1975) spin glass by tuning down (to zero) the transverse field, which provides us with a very fast computational algorithm, leading to ground-state energy values converging to the best-known analytic estimate for the model. Finally, we summarize the main results obtained and draw conclusions about the effectiveness of the de Gennes–Suzuki–Kubo mean-field equations for the study of various dynamical aspects of quantum condensed matter systems. Full article
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15 pages, 6388 KB  
Article
Properties of ZnO Prepared by Polymeric Citrate Amorphous Precursor Method: Influence of Cobalt Concentration
by Jailes J. Beltrán, Luis A. Flórez and Luis C. Sánchez
Materials 2025, 18(17), 3991; https://doi.org/10.3390/ma18173991 - 26 Aug 2025
Cited by 2 | Viewed by 993
Abstract
This study aims to investigate the vibrational, structural, morphological, optical, and magnetic properties of Zn1−xCoxO with 0.00 ≤ x ≤ 0.05 prepared by the sol–gel method via an amorphous citrate precursor. FTIR spectroscopy was used to follow the thermal [...] Read more.
This study aims to investigate the vibrational, structural, morphological, optical, and magnetic properties of Zn1−xCoxO with 0.00 ≤ x ≤ 0.05 prepared by the sol–gel method via an amorphous citrate precursor. FTIR spectroscopy was used to follow the thermal decomposition process of the ZnO precursor, identifying acetate zinc as the intermediate main component. XRD and FTIR-ATR techniques showed only the single wurtzite crystalline phase with the presence of oxygen deficiency and/or vacancies, and secondary phases were not detected. SEM micrographs showed agglomerated particles of irregular shape and size with a high distribution and evidenced particles of nanometric size with a morphology change for x = 0.05. We detected high–spin Co2+ ions located in the tetrahedral core and pseudo–octahedral surface sites, substituting Zn2+ ions. The energy band gap of the ZnO semiconductor decreased gradually when the Co doping concentration was increased. M vs. H for undoped ZnO nanoparticles exhibited a diamagnetic signal overlapped with a weak ferromagnetic signal at room temperature. Interestingly, temperature-dependent magnetization showed superparamagnetic behavior with a blocked state in the low temperature range. The Co–doped ZnO samples evidenced a weak ferromagnetic signal and a paramagnetic component, which increased with x. The saturation magnetization increased until x = 0.03 and then decreased for x = 0.05, while the coercive field gradually decreased. Full article
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36 pages, 2856 KB  
Review
Intertwined Orders and the Physics of High Temperature Superconductors
by Eduardo Fradkin
Particles 2025, 8(3), 70; https://doi.org/10.3390/particles8030070 - 23 Jul 2025
Cited by 3 | Viewed by 4259
Abstract
Complex phase diagrams are a generic feature of quantum materials that display high-temperature superconductivity. In addition to d-wave superconductivity (or other unconventional states), these phase diagrams typically include various forms of charge-ordered phases, including charge-density waves and/or spin-density waves, as well as electronic [...] Read more.
Complex phase diagrams are a generic feature of quantum materials that display high-temperature superconductivity. In addition to d-wave superconductivity (or other unconventional states), these phase diagrams typically include various forms of charge-ordered phases, including charge-density waves and/or spin-density waves, as well as electronic nematic states. In most cases, these phases have critical temperatures comparable in magnitude to that of the superconducting state and appear in a “pseudo-gap” regime. In these systems, the high temperature state does not produce a good metal with well-defined quasiparticles but a ”strange metal”. These states typically arise from doping a strongly correlated Mott insulator. With my collaborators, I have identified these behaviors as a problem with “Intertwined Orders”. A pair-density wave is a type of superconducting state that embodies the physics of intertwined orders. Here, I discuss the phenomenology of intertwined orders and the quantum materials that are known to display these behaviors. Full article
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10 pages, 9226 KB  
Article
Role of Pseudo-Continuous Arterial Spin Labeling and 4D MR Angiography in the Diagnosis of Neck Paragangliomas
by Andrea Romano, Allegra Romano, Giulia Moltoni, Serena Palizzi, Andrea Muscoli, Silvia D’Eufemia, Emanuela Parri, Antongiulio Faggiano, Alessia Bernardo Ciddio, Alessia Guarnera, Giacomo Suma and Alessandro Bozzao
J. Clin. Med. 2025, 14(13), 4725; https://doi.org/10.3390/jcm14134725 - 3 Jul 2025
Cited by 1 | Viewed by 793
Abstract
Background/Objectives: The purpose of this study was to identify the most effective MRI techniques for detecting and characterising neck paragangliomas (NPGLs), which are highly vascularised tumors. Methods: Five readers were asked which MRI sequence among T2-WI, contrast-enhanced fat-suppressed T1-WI, pcASL, and TRICKS made [...] Read more.
Background/Objectives: The purpose of this study was to identify the most effective MRI techniques for detecting and characterising neck paragangliomas (NPGLs), which are highly vascularised tumors. Methods: Five readers were asked which MRI sequence among T2-WI, contrast-enhanced fat-suppressed T1-WI, pcASL, and TRICKS made them most confident in diagnosing paraganglioma. To evaluate concordance among the readers, the Fleiss K value was calculated. Sensitivity, specificity, and negative predictive values were calculated for each observer separately, and from all values, a mean was calculated. Results: The final cohort consisted of 28 patients (11 diagnosed with head-and-neck paragangliomas (HNPGLs)) of whom 7 were histologically confirmed and 4 identified based on a positive family history; 11 patients were undergoing familial screening (8 with HNPGLs and 3 without), and 6 patients had surgically confirmed vagal schwannomas. None of the schwannomas showed any increase in signal on pcASL sequences or arterial enhancement on TRICKS acquisition. The best concordance among readers was reached for pcASL and combined pcASL-TRICKS images (K = 1). Conclusions: The combined use of pcASL and TRICKS should be considered essential in a standardised protocol for characterising NPGLs. Full article
(This article belongs to the Special Issue Neuroimaging in 2024 and Beyond)
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18 pages, 908 KB  
Article
Diffusiophoresis of a Weakly Charged Dielectric Fluid Droplet in a Cylindrical Pore
by Lily Chuang, Sunny Chen, Nemo Chang, Jean Chien, Venesa Liao and Eric Lee
Micromachines 2025, 16(6), 707; https://doi.org/10.3390/mi16060707 - 13 Jun 2025
Cited by 1 | Viewed by 1148
Abstract
Diffusiophoresis of a weakly charged dielectric droplet in a cylindrical pore is investigated theoretically in this study. The governing fundamental electrokinetic equations are solved with a patched pseudo-spectral method based on Chebyshev polynomials, coupled with a geometric mapping scheme to take care of [...] Read more.
Diffusiophoresis of a weakly charged dielectric droplet in a cylindrical pore is investigated theoretically in this study. The governing fundamental electrokinetic equations are solved with a patched pseudo-spectral method based on Chebyshev polynomials, coupled with a geometric mapping scheme to take care of the irregular solution domain. The impact of the boundary confinement effect upon the droplet motion is explored in detail, which is most profound in narrow channels. We found, among other things, that the droplet moving direction may reverse with varying channel widths. Enhanced motion-inducing double-layer polarization due to the presence of a nearby channel wall is found to be responsible for it. In particular, an interesting and seemingly peculiar phenomenon referred to as the “solidification phenomenon” is observed here at some specific critical droplet sizes or electrolyte strengths in narrow channels, under which all the droplets move at identical speeds regardless of their viscosities. They move like a rigid particle without the surface spinning motions and the induced interior recirculating vortex flows. As the corresponding shear rate is zero at this point, the droplet is resilient to undesirable exterior shear stresses tending to damage the droplet in motion. This provides a helpful guideline in the fabrication of liposomes in drug delivery in terms of the optimal liposome size, as well as in the microfluidic and nanofluidic manipulations of cells, among other potential practical applications. The effects of other parameters of electrokinetic interest are also examined. Full article
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23 pages, 6234 KB  
Article
Characterizing Breast Tumor Heterogeneity Through IVIM-DWI Parameters and Signal Decay Analysis
by Si-Wa Chan, Chun-An Lin, Yen-Chieh Ouyang, Guan-Yuan Chen, Chein-I Chang, Chin-Yao Lin, Chih-Chiang Hung, Chih-Yean Lum, Kuo-Chung Wang and Ming-Cheng Liu
Diagnostics 2025, 15(12), 1499; https://doi.org/10.3390/diagnostics15121499 - 12 Jun 2025
Cited by 1 | Viewed by 3031
Abstract
Background/Objectives: This research presents a novel analytical method for breast tumor characterization and tissue classification by leveraging intravoxel incoherent motion diffusion-weighted imaging (IVIM-DWI) combined with hyperspectral imaging techniques and deep learning. Traditionally, dynamic contrast-enhanced MRI (DCE-MRI) is employed for breast tumor diagnosis, but [...] Read more.
Background/Objectives: This research presents a novel analytical method for breast tumor characterization and tissue classification by leveraging intravoxel incoherent motion diffusion-weighted imaging (IVIM-DWI) combined with hyperspectral imaging techniques and deep learning. Traditionally, dynamic contrast-enhanced MRI (DCE-MRI) is employed for breast tumor diagnosis, but it involves gadolinium-based contrast agents, which carry potential health risks. IVIM imaging extends conventional diffusion-weighted imaging (DWI) by explicitly separating the signal decay into components representing true molecular diffusion (D) and microcirculation of capillary blood (pseudo-diffusion or D*). This separation allows for a more comprehensive, non-invasive assessment of tissue characteristics without the need for contrast agents, thereby offering a safer alternative for breast cancer diagnosis. The primary purpose of this study was to evaluate different methods for breast tumor characterization using IVIM-DWI data treated as hyperspectral image stacks. Dice similarity coefficients and Jaccard indices were specifically used to evaluate the spatial segmentation accuracy of tumor boundaries, confirmed by experienced physicians on dynamic contrast-enhanced MRI (DCE-MRI), emphasizing detailed tumor characterization rather than binary diagnosis of cancer. Methods: The data source for this study consisted of breast MRI scans obtained from 22 patients diagnosed with mass-type breast cancer, resulting in 22 distinct mass tumor cases analyzed. MR images were acquired using a 3T MRI system (Discovery MR750 3.0 Tesla, GE Healthcare, Chicago, IL, USA) with axial IVIM sequences and a bipolar pulsed gradient spin echo sequence. Multiple b-values ranging from 0 to 2500 s/mm2 were utilized, specifically thirteen original b-values (0, 15, 30, 45, 60, 100, 200, 400, 600, 1000, 1500, 2000, and 2500 s/mm2), with the last four b-value images replicated once for a total of 17 bands used in the analysis. The methodology involved several steps: acquisition of multi-b-value IVIM-DWI images, image pre-processing, including correction for motion and intensity inhomogeneity, treating the multi-b-value data as hyperspectral image stacks, applying hyperspectral techniques like band expansion, and evaluating three tumor detection methods: kernel-based constrained energy minimization (KCEM), iterative KCEM (I-KCEM), and deep neural networks (DNNs). The comparisons were assessed by evaluating the similarity of the detection results from each method to ground truth tumor areas, which were manually drawn on DCE-MRI images and confirmed by experienced physicians. Similarity was quantitatively measured using the Dice similarity coefficient and the Jaccard index. Additionally, the performance of the detectors was evaluated using 3D-ROC analysis and its derived criteria (AUCOD, AUCTD, AUCBS, AUCTDBS, AUCODP, AUCSNPR). Results: The findings objectively demonstrated that the DNN method achieved superior performance in breast tumor detection compared to KCEM and I-KCEM. Specifically, the DNN yielded a Dice similarity coefficient of 86.56% and a Jaccard index of 76.30%, whereas KCEM achieved 78.49% (Dice) and 64.60% (Jaccard), and I-KCEM achieved 78.55% (Dice) and 61.37% (Jaccard). Evaluation using 3D-ROC analysis also indicated that the DNN was the best detector based on metrics like target detection rate and overall effectiveness. The DNN model further exhibited the capability to identify tumor heterogeneity, differentiating high- and low-cellularity regions. Quantitative parameters, including apparent diffusion coefficient (ADC), pure diffusion coefficient (D), pseudo-diffusion coefficient (D*), and perfusion fraction (PF), were calculated and analyzed, providing insights into the diffusion characteristics of different breast tissues. Analysis of signal intensity decay curves generated from these parameters further illustrated distinct diffusion patterns and confirmed that high cellularity tumor regions showed greater water molecule confinement compared to low cellularity regions. Conclusions: This study highlights the potential of combining IVIM-DWI, hyperspectral imaging techniques, and deep learning as a robust, safe, and effective non-invasive diagnostic tool for breast cancer, offering a valuable alternative to contrast-enhanced methods by providing detailed information about tissue microstructure and heterogeneity without the need for contrast agents. Full article
(This article belongs to the Special Issue Recent Advances in Breast Cancer Imaging)
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11 pages, 2884 KB  
Article
The Design of a Circulator Based on Topological Photonic Crystals
by Yulin Zhao, Feng Liang, Jianfei Han, Jingsen Li, Haihua Hu, Weihao Zhang and Xiangjun Tan
Photonics 2025, 12(6), 581; https://doi.org/10.3390/photonics12060581 - 7 Jun 2025
Cited by 1 | Viewed by 1503
Abstract
Topological photonic crystals have garnered significant attention due to their fascinating topological edge states. These states are robust against sharp bends and defects and exhibit the novel property of unidirectional transmission. In this study, we analyze the topological edge states of gyromagnetic topological [...] Read more.
Topological photonic crystals have garnered significant attention due to their fascinating topological edge states. These states are robust against sharp bends and defects and exhibit the novel property of unidirectional transmission. In this study, we analyze the topological edge states of gyromagnetic topological photonic crystals in analogy with the quantum Hall effect. Through expanding and shrinking six dielectric cylinders, the optical quantum spin Hall effect is achieved. And helical edge states with pseudo-spin are demonstrated. Owing to the novel topological properties of these edge states, robust waveguides are proposed. Furthermore, integrating these two distinct types of topological states, a novel circulator with topological characteristics is designed. These topologically protected photonic devices will be beneficial for developing integrated circuits. Full article
(This article belongs to the Section Optoelectronics and Optical Materials)
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19 pages, 2429 KB  
Article
Spin-Wheel: A Fast and Secure Chaotic Encryption System with Data Integrity Detection
by Luis D. Espino-Mandujano and Rogelio Hasimoto-Beltran
Mathematics 2025, 13(11), 1712; https://doi.org/10.3390/math13111712 - 23 May 2025
Viewed by 1042
Abstract
The increasing demand for real-time multimedia communications has driven the need for highly secure and computationally efficient encryption schemes. In this work, we present a novel chaos-based encryption system that provides remarkable levels of security and performance. It leverages the benefits of applying [...] Read more.
The increasing demand for real-time multimedia communications has driven the need for highly secure and computationally efficient encryption schemes. In this work, we present a novel chaos-based encryption system that provides remarkable levels of security and performance. It leverages the benefits of applying fast-to-evaluate chaotic maps, along with a 2-Dimensional Look-Up Table approach (2D-LUT), and simple but powerful periodic perturbations. The foundation of our encryption system is a Pseudo-Random Number Generator (PRNG) that consists of a fully connected random graph with M vertices representing chaotic maps that populate the 2D-LUT. In every iteration of the system, one of the M chaotic maps in the graph and the corresponding trajectories are randomly selected from the 2D-LUT using an emulated spin-wheel picker game. This approach exacerbates the complexity in the event of an attack, since the trajectories may come from the same or totally different maps in a non-sequential time order. We additionally perform two levels of perturbation, at the map and trajectory level. The first perturbation (map level) produces new trajectories that are retrieved from the 2D-LUT in non-sequential order and with different initial conditions. The second perturbation applies a p-point crossover scheme to combine a pair of trajectories retrieved from the 2D-LUT and used in the ciphering process, providing higher levels of security. As a final process in our methodology, we implemented a simple packet-based data integrity scheme that detects with high probability if the received information has been modified (for example, by a man-in-the-middle attack). Our results show that our proposed encryption scheme is robust to common cryptanalysis attacks, providing high levels of security and confidentiality while supporting high processing speeds on the order of gigabits per second. To the best of our knowledge, our chaotic cipher implementation is the fastest reported in the literature. Full article
(This article belongs to the Special Issue Chaos-Based Secure Communication and Cryptography, 2nd Edition)
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18 pages, 5527 KB  
Article
Bilateral Cerebral Hypoperfusion in Asymptomatic Unilateral Carotid Artery Stenosis: An Arterial Spin Labeling MRI Study
by Nikola Dacic, Srdjan Stosic, Olivera Nikolic, Zoran D. Jelicic, Aleksandra Dj Ilic, Mirna N. Radovic and Jelena Ostojic
Medicina 2025, 61(5), 771; https://doi.org/10.3390/medicina61050771 - 22 Apr 2025
Cited by 1 | Viewed by 2196
Abstract
Background and Objectives: Carotid artery stenosis is a significant risk factor for ischemic stroke due to impaired cerebral blood flow (CBF). Even asymptomatic unilateral stenosis can induce subclinical cerebrovascular changes, potentially affecting both hemispheres through collateral circulation. This study aimed to systematically [...] Read more.
Background and Objectives: Carotid artery stenosis is a significant risk factor for ischemic stroke due to impaired cerebral blood flow (CBF). Even asymptomatic unilateral stenosis can induce subclinical cerebrovascular changes, potentially affecting both hemispheres through collateral circulation. This study aimed to systematically assess cerebral perfusion in asymptomatic individuals with unilateral carotid artery stenosis by comparing ipsilateral and contralateral hemispheres with healthy controls, challenging the assumption that the contralateral hemisphere remains unaffected. Materials and Methods: This cross-sectional study included 114 participants, comprising 54 asymptomatic individuals (mean age 65.5) with significant unilateral carotid stenosis and 60 age-matched controls (mean age 64.8). Cerebral perfusion was assessed using 1.5T Magnetic Resonance Imaging (MRI) with pseudo-continuous arterial spin labeling (pCASL). CBF was measured bilaterally in four predefined middle cerebral artery (MCA) regions: precentral gyrus, lentiform nucleus, insular cortex, and temporal cortex. Statistical analyses included multivariate analysis of variance (MANOVA), analysis of variance (ANOVA), paired t-tests, and discriminant analysis (DA). Results: Significant bilateral reductions in CBF were observed in individuals with carotid stenosis compared to controls (MANOVA and ANOVA, p < 0.001). The greatest perfusion deficit was in the ipsilateral insular cortex (49.88 ± 10.83 mL/100 g/min), followed by intermediate contralateral perfusion (51.49 ± 8.86 mL/100 g/min) and higher control values (58.78 ± 10.44 mL/100 g/min). DA indicated the insular cortex as the region with the highest discriminative contribution (64.7%). Conclusions: Unilateral carotid artery stenosis in asymptomatic individuals is associated with significant bilateral cerebral hypoperfusion, suggesting widespread hemodynamic effects. Pronounced perfusion deficits in the insular cortex underline its vulnerability. The observed contralateral perfusion reductions challenge the traditional use of the contralateral hemisphere as a reference standard, underscoring the need for comprehensive perfusion assessment in carotid artery disease. Full article
(This article belongs to the Section Neurology)
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20 pages, 6578 KB  
Article
Hydrotalcite Supported on Polycaprolactone:Poly(methyl methacrylate) Fiber Membranes for Chlorogenic Acid Removal
by Andressa Cristina de Almeida Nascimento, João Otávio Donizette Malafatti, Maria Luiza Lopes Sierra e Silva, Ailton José Moreira, Adriana Coatrini Thomazi, Simone Quaranta and Elaine Cristina Paris
Water 2025, 17(7), 931; https://doi.org/10.3390/w17070931 - 22 Mar 2025
Viewed by 1406
Abstract
Polyphenols are organic molecules extracted from various fruits, such as coffee and citrus, that possess biological activity and antioxidant properties. However, the presence of polyphenols in the environment is hazardous to water quality and living health. Among a variety of water remediation methods, [...] Read more.
Polyphenols are organic molecules extracted from various fruits, such as coffee and citrus, that possess biological activity and antioxidant properties. However, the presence of polyphenols in the environment is hazardous to water quality and living health. Among a variety of water remediation methods, adsorption remains a staple in the field. Therefore, this work aims to develop porous polycaprolactone: poly(methyl methacrylate) (PCL:PMMA) membranes as a support for hydrotalcite immobilization for the removal of chlorogenic acid polyphenol (CGA) from aqueous solutions. Due to the hydrophilic nature of hydrotalcite, the adsorbent was functionalized with hexadecyltrimethylammonium bromide (CTAB) to increase its affinity for CGA, resulting in a removal efficiency of approximately 96%. Composite fiber membranes were prepared by solution-blowing spinning with specific amounts of hydrotalcite added (i.e., 1 to 60 wt%). A 3:1 PCL:PMMA blend resulted in superior mechanical traction (0.8 MPa) and stress deformation (70%) compared to pure PCL (0.7 MPa and 37%) and PMMA (0.1 MPa and 5%) fibers. PCL:PMMA membranes with 60% LDH-CTAB exhibited CGA removal rates equal to 55% in the first cycle while maintaining the capacity to remove 30% of the polyphenol after five consecutive reuses. Removal rates up to 90% could also be achieved with an appropriate adsorbent dose (2 g L−1). Adsorption was found to follow pseudo-second-order kinetics and was adequately described by the Langmuir model, saturating LDH-CTAB active sites in four hours. PCL:PMMA:LDH-CTAB composites can be considered a potential alternative to support adsorbents for water remediation. Full article
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22 pages, 1459 KB  
Article
FeCo: Hysteresis, Pseudo-Critical, and Compensation Temperatures on Quasi-Spherical Nanoparticle
by Julio Cesar Madera, Elisabeth Restrepo-Parra and Nicolás De La Espriella
Nanomaterials 2025, 15(5), 320; https://doi.org/10.3390/nano15050320 - 20 Feb 2025
Cited by 1 | Viewed by 1245
Abstract
We investigated the hysteresis, pseudo-critical, and compensation behaviors of a quasi-spherical FeCo alloy nanoparticle (2 nm in diameter) using Monte Carlo simulations with thermal bath-type algorithms and a 3D mixed Ising model. The nanostructure was modeled in a body-centered cubic lattice (BCC) through [...] Read more.
We investigated the hysteresis, pseudo-critical, and compensation behaviors of a quasi-spherical FeCo alloy nanoparticle (2 nm in diameter) using Monte Carlo simulations with thermal bath-type algorithms and a 3D mixed Ising model. The nanostructure was modeled in a body-centered cubic lattice (BCC) through the following configurations: spin S=3/2 for Co and Q=2 for Fe. These simulations reveal that, under the influence of crystal and magnetic fields, the nanoparticle exhibits compensation phenomena, exchange bias, and pseudo-critical temperatures. Knowledge of this type of phenomena is crucial for the design of new materials, since compensation temperatures and exchange bias improve the efficiency of advanced magnetic devices, such as sensors and magnetic memories. Meanwhile, pseudo-critical temperatures allow the creation of materials with controlled phase transitions, which is vital for developing technologies with specific magnetic and thermal properties. An increase in single-ion anisotropies within the nanosystem leads to higher pseudo-critical and compensation temperatures, as well as superparamagnetic behavior at low temperatures. Full article
(This article belongs to the Section Physical Chemistry at Nanoscale)
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17 pages, 3668 KB  
Article
High-Efficiency Adsorption Removal of Congo Red Dye from Water Using Magnetic NiFe2O4 Nanofibers: An Efficient Adsorbent
by Hellen C. T. Firmino, Emanuel P. Nascimento, Keila C. Costa, Luis C. C. Arzuza, Rondinele N. Araujo, Bianca V. Sousa, Gelmires A. Neves, Marco A. Morales and Romualdo R. Menezes
Materials 2025, 18(4), 754; https://doi.org/10.3390/ma18040754 - 8 Feb 2025
Cited by 18 | Viewed by 2330 | Correction
Abstract
The pollution caused by organic dyes in water bodies has become a major environmental issue, and removing such pernicious dyes presents an immense challenge for the scientific community and governments. In this study, a sorbent based on nickel ferrite (NiFe2O4 [...] Read more.
The pollution caused by organic dyes in water bodies has become a major environmental issue, and removing such pernicious dyes presents an immense challenge for the scientific community and governments. In this study, a sorbent based on nickel ferrite (NiFe2O4) fibers was fabricated by the solution blow spinning (SBS) method for the adsorptive removal of anionic Cong red (CR) dye. The cubic–spinel structure and the magnetic and porous nature of NiFe2O4 were confirmed by XRD, magnetometry, BET, and SEM analyses. The saturation magnetization confirmed the magnetic nature of the fibers, which favorably respond to an external magnetic field, facilitating separation from a treated solution. The sorption kinetics of CR on NiFe2O4 were best described by the pseudo-second-order model, while sorption equilibrium agreed best with the Freundlich, Langmuir, Sips, and Temkin isotherm models, suggesting a complex mechanism involving chemisorption, monolayer coverage, and heterogeneous adsorption. The NiFe2O4 fibers annealed at 500 °C showed a high CR removal efficiency of ~97% after only 30 min. The sorbent’s porous structure and high specific surface area were responsible for the improved removal efficiency. Finally, the results indicated the potential of the NiFe2O4 fibers in the remediation of water contaminated with Congo red dye. Full article
(This article belongs to the Special Issue Nanoarchitectonics in Materials Science, Second Edition)
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18 pages, 3538 KB  
Article
Localized and Excimer Triplet Electronic States of Naphthalene Dimers: A Computational Study
by Lara Martínez-Fernández and Roberto Improta
Molecules 2025, 30(2), 298; https://doi.org/10.3390/molecules30020298 - 13 Jan 2025
Cited by 2 | Viewed by 2500
Abstract
We perform DFT calculations with different hybrid (ωB97X-D and M05-2X) and double hybrid (B2PLYP-D3 and ωB2PLYP) functionals to characterize the lowest energy triplet excited states of naphthalene monomer and dimers in different stacking arrangements and to simulate their absorption spectra. We show that [...] Read more.
We perform DFT calculations with different hybrid (ωB97X-D and M05-2X) and double hybrid (B2PLYP-D3 and ωB2PLYP) functionals to characterize the lowest energy triplet excited states of naphthalene monomer and dimers in different stacking arrangements and to simulate their absorption spectra. We show that both excimer and localized triplet minima exist. In the former, the spin density is delocalized over the two monomers, adopting a face-to-face arrangement with a short inter-molecular distance. In the latter, the spin density is localized on a single naphthalene molecule, and different minima or pseudo-minima are possible, the most stable one corresponding to a slipped parallel arrangement. According to B2PLYP-D3 calculations, excimer minima are the most stable, in line with the indications of ADC(2) studies. However, the relative stability of the minima is reverted when including thermal and vibrational effects. Excimer minima exhibit a very intense absorption spectrum, peaking above 500 nm. The computed absorption spectra of localized minima significantly depend on the stacking geometry and do not coincide with that of isolated naphthalene. Hybrid functionals provide very accurate vibronic absorption spectra for naphthalene monomer, both in the singlet and in the triplet state, but underestimate the stability of the excimer triplet. Full article
(This article belongs to the Section Physical Chemistry)
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