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Ab initio atomistic thermodynamics (AIAT) has become an indispensable tool to estimate Gibbs free energy changes for solid surfaces interacting with gaseous species relative to pressure (p) and temperature (T). For such systems, AIAT assumes that solid vibrational contributions to Gibbs free energy differences cancel out. However, the validity of this assumption is unclear for nanoscale systems. Using hydrated titania nanoparticles (NPs) as an example, we estimate the vibrational contributions to the Gibbs free energy of hydration (ΔGhyd(T,p)) for arbitrary NP size and degree of hydration. Comparing ΔGhyd(T,p) phase diagrams for NPs when considering these contributions (AIATnano) relative to a standard AIAT approach reveals significant qualitative and quantitative differences, which only become negligible for large systems. By constructing a size-dependent ΔGhyd(T,p) phase diagram, we illustrate how our approach can provide deeper insights into how nanosytems interact with their environments, with many potential applications (e.g., catalytic nanoparticles, biological colloids, nanoparticulate pollutants).
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Finding green energy resources that contribute to the battle against global warming and the pollution of our planet is an urgent challenge. Thermoelectric electricity production is a clean and efficient method of producing energy; consequently, scientists are currently researching and creating thermoelectric materials to increase the efficiency of thermoelectric electricity production and expand the potential of the thermoelectric effect for clean energy production. This work focuses on a comprehensive study of the thermoelectric properties of two-dimensional ScYCBr2. We report here a computational analysis of this Janus-like MXene, which is predicted to exhibit outstanding thermoelectric properties. The study uses density-functional theory to provide evidence of the important role played by symmetry breaking to promote low-thermal transport by favoring certain phonon scattering channels. Compared to its symmetric parent compounds, the asymmetric Janus-type ScYCBr2 displays additional phonon scattering channels reducing the thermal conductivity. An exhaustive investigation of the dynamical stability for both zero-temperature and high-temperature conditions was also performed to support the stability of ScYCBr2. Our analysis shows that thanks to its asymmetric structure, the ScYCBr2 MXene has thermoelectric properties that largely surpass those of its parent symmetric counterpart Sc2CBr2, being a material with a remarkable thermoelectric high figure of merit. Another advantage of ScYCBr2 is its high carrier mobility. This work not only demonstrates that this material is a promising thermoelectric material but also shows that ScYCBr2 can operate efficiently at high temperatures up to 1200 K.
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BACKGROUND: Cervical cancer (CC) is a viral-associated tumor caused by the infection with the human papilloma virus. CC is then an immunogenic cancer that expresses viral antigens. Despite being immunogenic, CC does not fully respond to immune checkpoint inhibitors (ICI). LIF is a crucial cytokine in embryo implantation, involved in maternal tolerance that acts as an immunomodulatory factor in cancer. LIF is expressed in CC and high levels of LIF is associated with poor prognosis in CC. METHODS: We evaluated the impact of LIF on the immune response to ICI using primary plasmocytoid dendritic cells (pDCs) and macrophage cultures, syngeneic animals and patient-derived models that recapitulate the human tumor microenvironment. RESULTS: We found that the viral proteins E6 and E7 induce the expression of LIF via the NFκB pathway. The secreted LIF can then repress type I interferon expressed in pDCs, and CXCL9 expressed in tumor associated macrophages. Blockade of LIF promotes the induction of type I interferon and CXCL9 inducing the tumor infiltration of CD8 T cell. This results in the sensitization of the tumor to ICI. Importantly, we observed that patients with CC expressing high levels of LIF tent to be resistant to ICI. CONCLUSION: Our data show that the HPV virus induces the expression of LIF to provide a selective advantage to the tumor cell by generating local immunosuppression via the repression of type I interferon and CXCL9. Combinatory treatment with blocking antibodies against LIF and ICI could be effective against CC expressing high levels of LIF.
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First-principles calculations based on density functional theory are performed to investigate the formation of titania/MXene composites taking (TiO2)5/M2C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) as cases of study. The present systematic analysis confirms a favorable, high exothermic interaction, which promotes important structural reconstructions of the (TiO2)5 cluster along with charge transfer from the MXene to titania. MXenes composed of d3 transition metals promote the strongest interaction, deformation energy, and charge transfer, followed by d4 and d5 M2C MXenes. We provide evidence that the formation of these (TiO2)5/M2C composites is governed by charge transfer, leading to scaling relationships. By using the electronegativity of the metal composing MXene and the MXene d-band center, we also establish linear correlations that can be used to predict the interaction strength of (TiO2)5/M2C composites just from the knowledge of the MXene composition. It is likely that the present trends hold for other TiO2/MXene composites.
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Correction for 'The nature of the electronic ground state of M2C (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes' by Néstor García-Romeral et al., Phys. Chem. Chem. Phys., 2023, 25, 31153-31164, https://doi.org/10.1039/D3CP04402E.
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The Philippines is a source of labor for many countries. Roughly 10 million overseas Filipinos are working and living outside of the Philippines. This paper examines the association between sociodemographic characteristics (sex, age, educational level, and income) and self-rated physical and mental health, access to healthcare, and health habits among immigrant Filipinos living in Santa Cruz de Tenerife, Spain. Through convenience sampling, Filipino migrants (n = 103) aged 18 years and above participated in the online survey between October 2022 and March 2023. The data were analyzed using descriptive statistical analysis and chi-square. Almost all respondents self-rated their health as excellent and very good. Female respondents are more affected by mental health. Most are enrolled in the Universal Health System of Spain (public insurance). There is more utilization of private health insurance among respondents aged 60 years and above and high-wage earners. Cigarette smoking and alcohol drinking are associated with males. More than half of the respondents perform weekly exercise occasionally or never. These findings suggest a potential need for targeted interventions with an emphasis on the practice of preventive health and the promotion of healthy lifestyles, especially among financially disadvantaged migrants with lesser health access.
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The TP53 gene is renowned as a tumor suppressor, playing a pivotal role in overseeing the cell cycle, apoptosis, and maintaining genomic stability. Dysregulation of p53 often contributes to the initiation and progression of various cancers, including lung cancer (LC) subtypes. The review explores the intricate relationship between p53 and its role in the development and progression of LC. p53, a crucial tumor suppressor protein, exists in various isoforms, and understanding their distinct functions in LC is essential for advancing our knowledge of this deadly disease. This review aims to provide a comprehensive literature overview of p53, its relevance to LC, and potential clinical applications.
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Understanding the mechanisms controlling platelet function is crucial for exploring potential therapeutic targets related to atherothrombotic pathologies and primary hemostasis disorders. Our research, which focuses on the role of platelet mitochondria and Ca2+ fluxes in platelet activation, the formation of the procoagulant phenotype, and thrombosis, has significant implications for the development of new therapeutic strategies. Traditionally, Ca2+-dependent cellular signaling has been recognized as a determinant process throughout the platelet activation, controlled primarily by store-operated Ca2+ entry and the PLC-PKC signaling pathway. However, despite the accumulated knowledge of these regulatory mechanisms, the effectiveness of therapy based on various commonly used antiplatelet drugs (such as acetylsalicylic acid and clopidogrel, among others) has faced challenges due to bleeding risks and reduced efficacy associated with the phenomenon of high platelet reactivity. Recent evidence suggests that platelet mitochondria could play a fundamental role in these aspects through Ca2+-dependent mechanisms linked to apoptosis and forming a procoagulant phenotype. In this context, the present review describes the latest advances regarding the role of platelet mitochondria and Ca2+ fluxes in platelet activation, the formation of the procoagulant phenotype, and thrombosis.
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Envejecimiento , Plaquetas , Calcio , Mitocondrias , Activación Plaquetaria , Humanos , Mitocondrias/metabolismo , Activación Plaquetaria/fisiología , Calcio/metabolismo , Plaquetas/metabolismo , Envejecimiento/metabolismo , Animales , Trombosis/metabolismo , Señalización del Calcio/fisiologíaRESUMEN
PURPOSE/AIM OF THE STUDY: There is still no evidence of which drug has the greatest therapeutic potential for post-traumatic arthrofibrosis. The aim of this study is to systematically review the literature for quality evidence and perform a meta-analysis about the pharmacological therapies of post-traumatic arthrofibrosis in preclinical models. MATERIALS AND METHODS: A comprehensive and systematic search strategy was performed in three databases (MEDLINE, EMBASE and Web of Science) retrieving studies on the effectiveness of pharmacological therapies in the management of post-traumatic arthrofibrosis using preclinical models in terms of biomechanical outcomes. Risk of bias assessment was performed using the SYRCLE's risk of bias tool. A meta-analysis using a random-effects model was conducted if a minimum of three studies reported homogeneous outcomes for drugs with the same action mechanism. RESULTS: Forty-six studies were included in the systematic review and evaluated for risk of bias. Drugs from 6 different action mechanisms of 21 studies were included in the meta-analysis. Overall, the methodological quality of the studies was poor. Statistically significant overall effect in favor of reducing contracture was present for anti-histamines (Chi2 p = 0.75, I2 = 0%; SMD (Standardized Mean Difference) = -1.30, 95%CI: -1.64 to -0.95, p < 0.00001) and NSAIDs (Chi2 p = 0.01, I2 = 63%; SMD= -0.93, 95%CI: -1.58 to -0.28, p = 0.005). CONCLUSIONS: Anti-histamines, particularly ketotifen, have the strongest evidence of efficacy for prevention of post-traumatic arthrofibrosis. Some studies suggest a potential role for NSAIDs, particularly celecoxib, although heterogeneity among the included studies is significant.
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This paper presents a comprehensive review of natural fiber-reinforced composites (NFRCs) for lower-limb prosthetic designs. It covers the characteristics, types, and properties of natural fiber-reinforced composites as well as their advantages and drawbacks in prosthetic designs. This review also discusses successful prosthetic designs that incorporate NFRCs and the factors that make them effective. Additionally, this study explores the use of computational biomechanical models to evaluate the effectiveness of prosthetic devices and the key factors that are considered. Overall, this document provides a valuable resource for anyone interested in using NFRCs for lower-limb prosthetic designs.
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BACKGROUND: Endothelial dysfunction (ED) suspicion will allow to prevent accelerated atherosclerosis and premature death. OBJECTIVE: To establish the usefulness of thermography for endothelial function screening in adults with cardiovascular risk factors. MATERIAL AND METHODS: Cross-sectional, analytical diagnostic test. A brachial arterial diameter (BAD) increase < 11% at one-minute post-ischemia meant probable ED and was confirmed if BAD was ≥ 11% post-sublingual nitroglycerin. Thermographic photographs of the palmar region were obtained at one minute. Descriptive statistics, ROC curve, Mann-Whitney's U-test, chi-square test, or Fisher's exact test were used. RESULTS: Thirty-eight subjects with a median age of 50 years, and with 624 thermographic measurements were included. Nine had ED (flow-mediated vasodilation [FMV]: 2.5%). The best cutoff point for normal endothelial function in subjects with cardiovascular risk factors was ≥ 36 °C at one minute of ischemia, with 85% sensitivity, 70% specificity, positive and negative predictive values of 78 and 77%, area under the curve of 0.796, LR+ 2.82, LR- 0.22. CONCLUSION: An infrared thermography-measured temperature in the palmar region greater than or equal to 36 °C after one minute of ischemia is practical, non-invasive, and inexpensive for normal endothelial function screening in adults with cardiovascular risk factors.
ANTECEDENTES: La sospecha de disfunción endotelial (DE) permitirá prevenir la aterosclerosis acelerada y la muerte prematura. OBJETIVO: Establecer la utilidad de la termografía en el cribado de la función endotelial en adultos con factores de riesgo cardiovascular. MATERIAL Y MÉTODOS: Estudio transversal analítico de prueba diagnóstica. El incremento del diámetro de la arteria braquial < 11 % a un minuto posisquemia significó probable DE, confirmada si el diámetro fue ≥ 11 % posnitroglicerina sublingual. Se obtuvieron fotografías termográficas al minuto de la región palmar. Se aplicó estadística descriptiva, curva ROC, pruebas U de Mann-Whitney, chi cuadrada o exacta de Fisher. RESULTADOS: Se incluyeron 38 sujetos, mediana de edad de 50 años, con 624 mediciones termográficas; nueve presentaron DE (vasodilatación mediada por flujo de 2.5 %). El mejor punto de corte para la función endotelial normal en sujetos con factores de riesgo cardiovascular fue ≥ 36 °C al minuto de isquemia, con sensibilidad de 85%, especificidad de 70%, valores predictivos positivo y negativo de 78 y 77%, área bajo la curva de 0.796, razón de verisimilitud positiva de 2.82 y razón de verisimilitud negativa de 0.22. CONCLUSIÓN: La medición de la temperatura en la región palmar mediante termografía infrarroja ≥ 36 °C tras un minuto de isquemia es práctica, no invasiva y económica para el cribado de la función endotelial normal en adultos con factores de riesgo cardiovascular.
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Endotelio Vascular , Termografía , Humanos , Termografía/métodos , Persona de Mediana Edad , Masculino , Femenino , Estudios Transversales , Endotelio Vascular/fisiopatología , Adulto , Anciano , Factores de Riesgo de Enfermedad Cardiaca , Sensibilidad y Especificidad , Rayos Infrarrojos , Arteria Braquial/fisiología , Enfermedades Cardiovasculares/diagnóstico , Enfermedades Cardiovasculares/fisiopatología , Vasodilatación/fisiología , Valor Predictivo de las PruebasRESUMEN
The advancement of novel water treatment technologies requires the implementation of both accurate data measurement and recording processes. These procedures are essential for acquiring results and conducting thorough analyses to enhance operational efficiency. In addition, accurate sensor data facilitate precise control over chemical treatment dosages, ensuring optimal water quality and corrosion inhibition while minimizing chemical usage and associated costs. Under this framework, this paper describes the sensoring and monitoring solution for a hybrid system based on a cooling tower (CT) connected to mechanical vapor compression (MVC) equipment for desalination and brine concentration purposes. Sensors connected to the data commercial logger solution, Almemo 2890-9, are also discussed in detail such as temperature, relative humidity, pressure, flow rate, etc. The monitoring system allows remote control of the MVC based on a server, GateManager, and TightVNC. In this way, the proposed solution provides remote access to the hybrid system, being able to visualize gathered data in real time. A case study located in Cartagena (Spain) is used to assess the proposed solution. Collected data from temperature transmitters, pneumatic valves, level sensors, and power demand are included and discussed in the paper. These variables allow a subsequent forecasting process to estimate brine concentration values. Different sample times are included in this paper to minimize the collected data from the hybrid system within suitable operation conditions. This solution is suitable to be applied to other desalination processes and locations.
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Background: The COVID-19 pandemic imposed lockdown measures that affected caregiving. Understanding caregivers' context provides reveals their adaptive strategies to continue caring in this situation of uncertainty and isolation. Objective: To better understand the caregiving experiences of caregivers looking after dependent individuals living in the community during the pandemic. Design: Qualitative research, phenomenological approach. Setting: Primary healthcare centers in Madrid region (Spain). Participants: 21 family caregivers. Methods: Purposive and theoretical sampling was used to recruit caregivers across nurses from primary healthcare centers. Participants were interviewed using a semi-structured interview guide to explore the caring experience. Interview transcripts were evaluated using thematic analysis. Results: The findings were categorized into two themes: "Caregivers during lockdown-providing care in a time of adversity" and "Caregiving toward normality". The sub-themes identified were the re-structuring of before-care services and the introduction of new care approaches, managing the dependent person's health problems, looking after oneself, and dealing with adversity. To adapt to the new normal, strategies were put in place designed to recover confidence and trust, reincorporate assistance, and reconnect with others. Conclusions: Care intensified during the pandemic. Caregivers took on the task without assistance, focusing on preventing contagion and protecting themselves to be able to continue giving care.
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In small populations and scattered communities, wastewater treatment through vegetation filters (VFs), a nature-based solution, has proved to be feasible, especially for nutrient and organic matter removal. However, the presence of pharmaceuticals in wastewater and their potential to infiltrate through the vadose zone and reach groundwater is a drawback in the evaluation of VF performances. Soil amended with readily labile carbon sources, such as woodchips, enhances microbial activity and sorption processes, which could improve pharmaceutical attenuation in VFs. The present study aims to assess if woodchip amendments to a VF's soil are able to abate concentrations of selected pharmaceuticals in the infiltrating water by quantitatively describing the occurring processes through reactive transport modelling. Thus, a column experiment using soil collected from an operating VF and poplar woodchips was conducted, alongside a column containing only soil used as reference. The pharmaceuticals acetaminophen, naproxen, atenolol, caffeine, carbamazepine, ketoprofen and sulfamethoxazole were applied daily to the column inlet, mimicking a real irrigation pattern and periodically measured in the effluent. Ketoprofen was the only injected pharmaceutical that reached the column outlet of both systems within the experimental timeframe. The absence of acetaminophen, atenolol, caffeine, carbamazepine, naproxen and sulfamethoxazole in both column outlets indicates that they were attenuated even without woodchips. However, the presence of 10,11-epoxy carbamazepine and atenolol acid as transformation products (TPs) suggests that incomplete degradation also occurs and that the effect of the amendment on the infiltration of TPs is compound-specific. Modelling allowed us to generate breakthrough curves of ketoprofen in both columns and to obtain transport parameters during infiltration. Woodchip-amended columns exhibited Kd and µw values from one to two orders of magnitude higher compared to soil column. This augmentation of sorption and biodegradation processes significantly enhanced the removal of ketoprofen to over 96%.
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Rearrangement of the actin cytoskeleton is a prerequisite for carcinoma cells to develop cellular protrusions, which are required for migration, invasion, and metastasis. Fascin is a key protein involved in actin bundling and is expressed in aggressive and invasive carcinomas. Additionally, fascin appears to be involved in tubulin-binding and microtubule rearrangement. Pharmacophoric-based in silico screening was performed to identify compounds with better fascin inhibitory properties than migrastatin, a gold-standard fascin inhibitor. We hypothesized that monastrol displays anti-migratory and anti-invasive properties via fascin blocking in colorectal cancer cell lines. Biophysical (thermofluor and ligand titration followed by fluorescence spectroscopy), biochemical (NMR), and cellular assays (MTT, invasion of human tissue), as well as animal model studies (zebrafish invasion) were performed to characterize the inhibitory effect of monastrol on fascin activity. In silico analysis revealed that monastrol is a potential fascin-binding compound. Biophysical and biochemical assays demonstrated that monastrol binds to fascin and interferes with its actin-bundling activity. Cell culture studies, including a 3D human myoma disc model, showed that monastrol inhibited fascin-driven cytoplasmic protrusions as well as invasion. In silico, confocal microscopy, and immunoprecipitation assays demonstrated that monastrol disrupted fascin-tubulin interactions. These anti-invasive effects were confirmed in vivo. In silico confocal microscopy and immunoprecipitation assays were carried out to test whether monastrol disrupted the fascin-tubulin interaction. This study reports, for the first time, the in vitro and in vivo anti-invasive properties of monastrol in colorectal tumor cells. The number and types of interactions suggest potential binding of monastrol across actin and tubulin sites on fascin, which could be valuable for the development of antitumor therapies.
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Proteínas Portadoras , Neoplasias Colorrectales , Cinesinas , Proteínas de Microfilamentos , Invasividad Neoplásica , Humanos , Neoplasias Colorrectales/patología , Neoplasias Colorrectales/tratamiento farmacológico , Neoplasias Colorrectales/metabolismo , Proteínas de Microfilamentos/metabolismo , Proteínas Portadoras/metabolismo , Cinesinas/metabolismo , Cinesinas/antagonistas & inhibidores , Animales , Línea Celular Tumoral , Movimiento Celular/efectos de los fármacos , Metástasis de la Neoplasia/prevención & control , Pirimidinas/farmacología , Transducción de Señal/efectos de los fármacos , Tionas/farmacología , Antineoplásicos/farmacologíaRESUMEN
Episodes of decompensation are the main cause of hospital admissions in patients with heart failure. For this reason, the use of mobile apps emerges as an excellent strategy to improve coverage, real-time monitoring, and timeliness of care. ControlVit is an electronic application for early detection of complications studied within the context of a tertiary university hospital. Patients were randomized to the use of ControlVit versus placebo, during a 6-month follow-up. The primary outcome was the difference in numbers of readmissions and deaths for heart failure between both groups. One hundred forty patients were included (intervention = 71, placebo = 69), with an average age of 66 years old; 71% were men. The main etiology of heart failure was ischemic (60%), whereas the main comorbidities were arterial hypertension (44%), dyslipidemia (42%), hypothyroidism (38%), chronic kidney disease (38%), and diabetes mellitus (27%). The primary outcome occurred more frequently in the control group: readmission due to decompensation for heart failure (control group n = 14 vs intervention group n = 3; P = .0081), and death (control group n = 11 vs intervention group n = 3; P = .024). In heart failure patients, ControlVit is a useful and supplementary tool, which reduces hospital admissions due to episodes of decompensation.
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Insuficiencia Cardíaca , Aplicaciones Móviles , Readmisión del Paciente , Humanos , Insuficiencia Cardíaca/terapia , Masculino , Femenino , Anciano , Readmisión del Paciente/estadística & datos numéricos , Telemedicina , Monitoreo Fisiológico/métodos , Monitoreo Fisiológico/instrumentación , Persona de Mediana Edad , Hospitalización/estadística & datos numéricosRESUMEN
Reducing the size of titania (TiO2) to the nanoscale promotes the photoactive anatase phase for use in a range of applications from industrial catalysis to environment remediation. The nanoscale dimensions of these systems affect the magnitude of the electronic energy gap by quantum confinement. Upon interaction with aqueous environments or water vapour, the surfaces of these systems will also be hydroxylated to some degree. In turn, this affects the electronic energy levels due to the cumulative electrostatic effect of the dipolar hydroxyl (-OH) ligands (i.e. the ligand dipole effect). Using accurate density functional calculations, we investigate the combined effects of quantum confinement and the hydration-induced ligand dipole effect on a set of realistic titania nanosystems over a wide range of hydroxylation. Our detailed investigation reveals that, contrary to previous models, the ligand dipole effect does not-linearly depend on the ligand coverage due to the formation of inter-ligand OHâ¯OH hydrogen bonds. To account for the resulting effects, we propose a refined model, which describes the ligand dipole effect more accurately in our systems. We show that both hydroxylation (by the ligand dipole effect) and size (by quantum confinement) have significant but distinct impacts on the electronic energy levels in nanotitania. As an example, we discuss how variations in these effects can be used to tune the highest unoccupied energy level in nanotitania for enhancing the efficiency of the hydrogen evolution reaction. Overall, we show that any specific energy shift can be achieved by a range of different combinations of nanosystem size and degree of hydroxylation, thus providing options for energy-level tuning while also allowing consideration of practical constraints (e.g. synthetic limitations, operating conditions) for photochemical applications.
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The current state of mixed ionic-electronic conducting ceramic membrane technology presents significant advancements with potential applications in various fields including solid oxide electrolyzers, fuel cells, hydrogen production, CO2 reduction, and membrane reactors for chemical production and oxygen separation. Particularly in oxygen separation applications, optimal conditions closely align with the conditions of oxygen-rich air streams emitted from the anode of solid oxide co-electrolyzers. This paper describes and analyzes a novel integrated heat recovery system based on mixed ionic-electronic conducting membranes. The system operates in two stages: firstly, oxygen is separated from the anode output stream using mixed ionic-electronic conducting membranes aided by a vacuum system, followed by the heat recovery process. Upon oxygen separation, the swept gas stream is recirculated at temperatures near thermoneutral conditions, resulting in performance improvements at both cell and system levels. Additionally, an oxygen stream is generated for various applications. An Aspen HYSYS® model has been developed to calculate heat and material balances, demonstrating the efficiency enhancements of the proposed system configuration.
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ABSTRACT: Perineural infiltration refers to a neoplastic cell involvement in, around, and through the nerves. It is considered as one of the neoplastic dissemination pathways. Thus, its identification is crucial to establish the prognosis of some malignant skin neoplasms, such as squamous cell carcinoma, and explains the locally aggressive behavior of cutaneous neoplasms, such as microcystic adnexal carcinoma. We have conducted a review of malignant and benign skin tumors in which perineural infiltration has been described, and we also discuss some histopathological findings that may simulate perineural infiltration.