RESUMEN
The redox-diffusion (RD) battery concept introduces an environmentally friendly solution for stretchable batteries in autonomous wearable electronics. By utilising plant-based redox-active biomolecules and cellulose fibers for the electrode scaffold, separator membrane, and current collector, along with a biodegradable elastomer encapsulation, the battery design overcomes the reliance on unsustainable transition metal-based active materials and non-biodegradable elastomers used in existing stretchable batteries. Importantly, it addresses the drawback of limited attainable battery capacity, where increasing the active material loading often leads to thicker and stiffer electrodes with poor mechanical properties. The concept decouples the active material loading from the mechanical structure of the electrode, enabling high mass loadings, while retaining a skin-like young's modulus and stretchability. A stretchable ion-selective membrane facilitates the RD process, allowing two separate redox couples, while preventing crossovers. This results in a high-capacity battery cell that is both electrochemically and mechanically stable, engineered from sustainable plant-based materials. Notably, the battery components are biodegradable at the end of their life, addressing concerns of e-waste and resource depletion.
RESUMEN
Background: Pott's Puffy tumor (PPT) is a complicated frontal sinusitis that is also described as frontal bone osteomyelitis and a localized sub periosteal abscess. Early diagnosis and immediate active treatment are necessary to prevent severe neurologic sequelae. Case Presentation: Here, we report on a case of Pott's puffy tumor in a previously healthy 13-year-old girl with a worsening headache and swelling of the frontal bone accompanied by vomiting and fever. Magnetic resonance imaging revealed osteomyelitis of the frontal bone. A foreign body was discovered and removed via endoscopy which was then followed by 6 weeks of parenteral and enteral antibiotic therapy, resulting in resolution of all symptoms. Conclusion: A complete history in terms of trauma and insect bite or foreign body in the nose is paramount for a correct diagnosis, and performing a full examination of ear, nose and throat (ENT) to rule out a foreign body is advised.
RESUMEN
Stretchable electronics has received major attention in recent years due to the prospects of integrating electronics onto and into the human body. While many studies investigate how different conductive fillers perform in stretchable composites, the effect of different elastomers on composite performance, and the related fundamental understanding of what is causing the performance differences, is poorly understood. Here, we perform a systematic investigation of the elastomer influence on the electromechanical performance of gold nanowire-based stretchable conductors based on five chemically different elastomers of similar Young's modulus. The choice of elastomer has a huge impact on the electromechanical performance of the conductors under cyclic strain, as some composites perform well, while others fail rapidly at 100% strain cycling. The lack of macroscopic crack formation in the failing composites indicates that the key aspect for good electromechanical performance is not homogeneous films on the macroscale but rather beneficial interactions on the nanoscale. Based on the comprehensive characterization, we propose a failure mechanism related to the mechanical properties of the elastomers. By improving our understanding of elastomer influence on the mechanisms of electrical failure, we can move toward rational material design, which could greatly benefit the field of stretchable electronics.
RESUMEN
Soft and stretchable nanocomposites can match the mechanical properties of neural tissue, thereby minimizing foreign body reactions to provide optimal stimulation and recording specificity. Soft materials for neural interfaces should simultaneously fulfill a wide range of requirements, including low Young's modulus (<<1 MPa), stretchability (≥30%), high conductivity (>> 1000 S cm-1), biocompatibility, and chronic stability (>> 1 year). Current nanocomposites do not fulfill the above requirements, in particular not the combination of softness and high conductivity. Here, this challenge is addressed by developing a scalable and robust synthesis route based on polymeric reducing agents for smooth, high-aspect ratio gold nanowires (AuNWs) of controllable dimensions with excellent biocompatibility. AuNW-silicone composites show outstanding performance with nerve-like softness (250 kPa), high conductivity (16 000 S cm-1), and reversible stretchability. Soft multielectrode cuffs based on the composite achieve selective functional stimulation, recordings of sensory stimuli in rat sciatic nerves, and show an accelerated lifetime stability of >3 years. The scalable synthesis method provides a chemically stable alternative to the widely used AgNWs, thereby enabling new applications within electronics, biomedical devices, and electrochemistry.
RESUMEN
The objective of this study was to conduct preclinical immunogenicity and efficacy studies with several therapeutic vaccines for human papillomavirus (HPV)-16-associated cancers expressing the early antigens E5, E6, and E7 with or without E2. The viral oncoproteins were either expressed by themselves as fusion proteins or the fusion proteins were inserted genetically into herpes simplex virus (HSV)-1 glycoprotein D (gD) which, upon binding to the herpes virus entry mediator (HVEM), inhibits an early T cell checkpoint mediated by the B and T cell mediator (BTLA). This, in turn, lowers the threshold for T cell activation and augments and broadens CD8+ T cell responses to the antigens. The fusion antigens were expressed by chimpanzee adenovirus (AdC) vectors. Expression of the HPV antigens within gD was essential for vaccine immunogenicity and efficacy against challenge with TC-1 cells, which express E7 and E6 of HPV-16 but neither E5 nor E2. Unexpectedly, inclusion of E2 increased both CD8+ T cell responses to the other oncoproteins of HPV-16 and the effectiveness of the vaccines to cause the regression of sizable TC-1 tumors.
RESUMEN
Experimental evidence shows that hydroxylated metal ions are often produced during cluster synthesis by atmospheric pressure spark ablation. In this work, we predict the ground state equilibrium structures of AgOkHm± clusters (k and m = 1-4), which are readily produced when spark ablating Ag, using the coupled cluster with singles and doubles (CCSD) method. The stabilization energy of these clusters is calculated with respect to the dissociation channel having the lowest energy, by accounting perturbative triples corrections to the CCSD method. The interatomic interactions in each of the systems have been investigated using the frontier molecular orbital (FMO), natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) methods. Many of the ground states of these ionic clusters are found to be stable, corroborating experimental observations. We find that clusters having singlet spin states are more stable in terms of dissociation than the clusters that have doublet or triplet spin states. Our calculations also indicate a strong affinity of the ionic and neutral Ag atom towards water and hydroxyl radicals or ions. Many 3-center, 4-electron (3c/4e) hyperbonds giving rise to more than one resonance structure are identified primarily for the anionic clusters. The QTAIM analysis shows that the O-H and O-Ag bonds in the clusters of both polarities are respectively covalent and ionic. The FMO analysis indicates that the anionic clusters are more reactive than the cationic ones. Using the cluster structures predicted by the CCSD method, we calculate the collision cross sections of the AgOkHm± family, with k and m ranging from 1 to 4, by the trajectory method. In turn, we predict the electrical mobilities of these clusters when suspended in helium at atmospheric pressure and compare them with experimental measurements.
RESUMEN
The present investigation delves into the adverse environmental impact of atmospheric pollutant gases, specifically nitrogen dioxide (NO2) and sulfur dioxide (SO2), which necessitates the identification and implementation of effective control measures. The central objective of this study is to explore the eradication of these pollutants through the utilization of aluminum Al13 and Al15 metal clusters, distinguished by their unique properties. The comprehensive evaluation of gas/cluster interactions is undertaken employing density functional theory (DFT). Geometric optimization calculations for all structures are executed using the ωB97XD functional and the Def2-svp basis set. To probe various interaction modalities, gas molecule distribution around the metal clusters is sampled using the bee colony algorithm. Frequency calculations employing identical model chemistry validate the precision of the optimization calculations. The quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) methodologies are applied for the analysis of intermolecular interactions. This research establishes the robust formation of van der Waals attractions between the investigated gas molecules, affirming aluminum metal clusters as viable candidates for the removal and control of these gases.
RESUMEN
BACKGROUND: In the present study, we examine the prevalence of phylogenetic groups, O-serogroups, adhesin genes, antimicrobial resistance, the level of gene expression associated with biofilm formation, and the presence of extended-spectrum beta-lactamase (ESBL) in UPEC strains isolated from both pediatric and adult patients. METHODS: In this cross-sectional study, 156 UPEC isolates were collected from UTI patients. ESBL-producing isolates were detected using the double-disc synergy (DDS) method, and biofilm formation was assessed through a microplate assay. The presence of O-serogroups, adhesion factors and resistance genes, including ESBLs and PMQR genes, was detected by PCR, and isolates were categorized into phylogenetic groups using multiplex PCR. Additionally, the quantitative real-time PCR method was also used to determine the expression level of genes related to biofilm. RESULTS: During the study period, 50.6% (79/156) of the samples were obtained from children, and 49.4% (77/156) were from adults. The highest rate of resistance was to NA (91.7%), while FM (10.9%) had the lowest rate of antibiotic resistance. In addition, 67.9% (106/156) of UPEC isolates were ESBL producers. Most of UPEC isolates belonged to phylogenetic group B2 (37.1%). This study revealed that blaCTX-M and qnrS are widely distributed among UPEC isolates. The mean expression levels of fimA genes were significantly higher in non-biofilm producers than in biofilm producers (p < 0.01). CONCLUSIONS: The high antibiotic resistance rates in this study highlight the significance of local resistance monitoring and investigating underlying mechanisms. Our findings indicate the dominance of phylogroup B2 and group D as the prevailing phylogenetic groups. Consequently, it is imperative to investigate the epidemiological aspects and characterize UPEC isolates across diverse regions and time frames.
Asunto(s)
Infecciones por Escherichia coli , Infecciones Urinarias , Escherichia coli Uropatógena , Adulto , Humanos , Niño , Antibacterianos/farmacología , Antibacterianos/uso terapéutico , Filogenia , Escherichia coli Uropatógena/genética , Infecciones por Escherichia coli/genética , Infecciones por Escherichia coli/tratamiento farmacológico , Estudios Transversales , Farmacorresistencia Bacteriana/genética , Hidrolasas/genética , Biopelículas , Infecciones Urinarias/tratamiento farmacológicoRESUMEN
Social determinants of health (SDOH) are important predictors of poor clinical outcomes in chronic diseases, but their associations among the general cirrhosis population and liver transplantation (LT) are limited. We conducted a retrospective, multiinstitutional analysis of adult (≥18-years-old) patients with cirrhosis in metropolitan Chicago to determine the associations of poor neighborhood-level SDOH on decompensation complications, mortality, and LT waitlisting. Area deprivation index and covariates extracted from the American Census Survey were aspects of SDOH that were investigated. Among 15 101 patients with cirrhosis, the mean age was 57.2 years; 6414 (42.5%) were women, 6589 (43.6%) were non-Hispanic White, 3652 (24.2%) were non-Hispanic Black, and 2662 (17.6%) were Hispanic. Each quintile increase in area deprivation was associated with poor outcomes in decompensation (sHR [subdistribution hazard ratio] 1.07; 95% CI 1.05-1.10; P < .001), waitlisting (sHR 0.72; 95% CI 0.67-0.76; P < .001), and all-cause mortality (sHR 1.09; 95% CI 1.06-1.12; P < .001). Domains of SDOH associated with a lower likelihood of waitlisting and survival included low income, low education, poor household conditions, and social support (P < .001). Overall, patients with cirrhosis residing in poor neighborhood-level SDOH had higher decompensation, and mortality, and were less likely to be waitlisted for LT. Further exploration of structural barriers toward LT or optimizing health outcomes is warranted.
Asunto(s)
Cirrosis Hepática , Trasplante de Hígado , Determinantes Sociales de la Salud , Listas de Espera , Humanos , Trasplante de Hígado/mortalidad , Femenino , Masculino , Persona de Mediana Edad , Listas de Espera/mortalidad , Estudios Retrospectivos , Cirrosis Hepática/cirugía , Cirrosis Hepática/mortalidad , Pronóstico , Tasa de Supervivencia , Estudios de Seguimiento , Chicago/epidemiología , Factores de Riesgo , Adulto , Anciano , Factores Socioeconómicos , Características de la ResidenciaRESUMEN
Graphene quantum dots (GQDs), a class of fluorescent carbon materials, have displayed significant potential in various fields such as energy devices, catalysis, sensing, bioimaging, and drug delivery. Because of their extremely small size, generally less than 100 nm, they also have tremendous potential in plant science research, especially for the delivery of nucleic acids, breaking the barrier of cell walls. In this study, we synthesized GQDs with a size range of 2-5 nm, characterized them, and surface-functionalized them with branched polyethylenimine (bPEI). We then used the surface-functionalized GQDs as carriers to deliver double-stranded RNA (dsRNA) that target two growth-and-development-related genes in Fusarium graminearumâthe causative organism of the Fusarium head blight disease of wheat. The successful binding of dsRNA to GQDs-bPEIs was demonstrated through gel-shifting assays, showcasing the potential for efficient dsRNA delivery. We designed dsRNAs targeting the MGV1 and RAS1 genes of F. graminearum by using the pssRNAit pipeline, ensuring high specificity and no off-target effects. The coding sequences of the designed dsRAS1 and dsMGV1 were cloned into the L4440 vector and transformed into the Escherichia coli HT115 strain for dsRNA production. Fungal culture analysis revealed that the inclusion of dsRNAs in potato dextrose agar (PDA) media effectively slowed down the growth. Exogenous spraying experiments both in plate cultures and in intact wheat spikes demonstrated that the dsRNA:GQDs-bPEIs treatment was more effective in restricting fungal mycelium growth or the number of infected spikelets compared to naked dsRNA treatment. Our study demonstrates the promising potential of graphene quantum dots as carriers for dsRNA-based fungal disease management in wheat and other crops.
Asunto(s)
Fusarium , Grafito , Puntos Cuánticos , Triticum , ARN Bicatenario/genética , Escherichia coliRESUMEN
The present systematic review and meta-analysis aimed to determine the prevalence of surgical site infection (SSI) and risk factors in patients after knee surgery. A comprehensive and systematic search was carried out across various international electronic databases, including Scopus, PubMed and Web of Science, as well as Persian electronic databases like Iranmedex and the Scientific Information Database (SID). This search involved the utilization of keywords derived from Medical Subject Headings, such as 'Prevalence', 'Surgical wound infection', 'Surgical site infection' and 'Orthopaedics', spanning from the earliest records up to 1 October 2023. To assess the quality of the included studies, the Appraisal tool for Cross-Sectional Studies (AXIS tool) was utilized. The study encompassed a combined participant pool of 11 028 individuals who underwent knee surgery across seven selected studies. The collective prevalence of SSI in patients who underwent knee surgery, as reported in the seven included studies, was determined to be 3.0% (95% CI: 1.2% to 7.5%; I2 = 96.612%; p < 0.001). The combined prevalence of SSI in patients with DM, as reported in six studies, was 5.1% (95% CI: 1.7% to 14.5%; I2 = 79.054%; p < 0.001). Similarly, the pooled prevalence of SSI in patients with HTN, drawn from four studies, was 1.8% (95% CI: 0.7% to 4.5%; I2 = 63.996%; p = 0.040). Additionally, the collective prevalence of SSI in patients with a history of tobacco use, based on findings from six studies, was 4.8% (95% CI: 1.4% to 15.2%; I2 = 93.358%; p < 0.001). Subgroup analysis was conducted within six studies, categorizing them by two countries, namely China and the USA. These analyses revealed that the prevalence of SSI following knee surgery was 3.0% in China and 2.0% in the USA. It is noteworthy that variations in SSI prevalence across different studies may be attributed to a multitude of factors, particularly varying risk factors among patient populations. To address this issue and mitigate the impact of SSI on knee surgery patients, it is advisable to develop tailored interventions.
Asunto(s)
Infección de la Herida Quirúrgica , Humanos , Infección de la Herida Quirúrgica/epidemiología , Infección de la Herida Quirúrgica/etiología , Prevalencia , Factores de Riesgo , Masculino , Femenino , Adulto , Persona de Mediana Edad , Anciano , Artroplastia de Reemplazo de Rodilla/efectos adversos , Estudios TransversalesRESUMEN
BACKGROUND: The aim of the present study was to compare the epidemiological patterns of severe acute respiratory syndrome coronavirus 2 (SARS-CoV2) infections, hospitalizations, deaths, and duration of hospitalization during the fourth, fifth and sixth epidemic waves of coronavirus disease 2019 (COVID-19) in Iran. METHODS: A multicenter retrospective observational study was conducted on hospitalized patients in four hospitals in the Babol district of northern Iran. The study periods were during the fourth, fifth, and sixth waves of the epidemic in Iran, (March 2021 to March 2022). A total of 13,312 patients with suspected COVID-19 were included. Patient demographics, medical history, length of hospital stay, and clinical outcomes were obtained from the hospital information system. Data on the cycle threshold (Ct) and SARS-CoV2 variant were collected for SARS-CoV2-positive cases. RESULTS: The highest number of hospitalized patients was reported during the fifth (Delta) wave (5231; 39.3%), while the lowest number of hospitalized patients was reported during the sixth (Omicron) wave (2143; 16.1%). In total, 6459 (48.5%) out of 13,312 hospitalized patients with suspected COVID-19 had a positive rRT-PCR result. The fifth (Delta) wave had the highest number of SARS-CoV2 rRT-PCR-positive hospitalized patients (3573, 55.3%), while the sixth (Omicron) wave had the lowest number (835, 12.9%). Moreover, 238 (3.7%) patients with laboratory-confirmed COVID-19 died. The hospital mortality rate was 6.8% in the fourth (Alpha) wave, which reduced to 2.7 and 3.5% in the fifth (Delta) and sixth (Omicron) waves, respectively (p < 0.001). CONCLUSIONS: This is the most comprehensive study evaluating the epidemiologic characteristics of laboratory-confirmed SARS-CoV2 cases in Iran during the Alpha, Delta, and Omicron waves. The highest number of SARS-CoV2-positive hospitalized patients was in the fifth wave of COVID-19 (dominance of the Delta variant), while the sixth wave (dominance of the Omicron variant) had the lowest number. Comorbidities were similar, and cardiovascular disease, diabetes, kidney disease, and hypertension were the main risk factors in all waves.
Asunto(s)
COVID-19 , SARS-CoV-2 , Humanos , ARN Viral , COVID-19/epidemiología , Hospitalización , HospitalesRESUMEN
Objective. This study aim to evaluate the level of vitamin D with the incidence of febrile seizure. Method. This case-control study was conducted on 90 febrile children referred to Amirkola Children's Hospital from 19 February to 21 August 2021. Febrile children with and without seizures were considered as case and control groups, respectively. Vitamin D, calcium, phosphorus, and alkaline phosphatase were evaluated. Results. The mean level of vitamin D was not significant between the 2 groups (P = .62), but the mean level of alkaline phosphatase was higher in the case group, statistically (P = .04). 46.75% and 15.6% of case group, 28.9% and 26.7% of control group had deficiency and insufficiency levels of vitamin D, respectively (P = .17). Conclusion. In this study the mean level and deficiency of Vitamin D were not significant between the 2 groups. No correlation was also found between Vitamin D levels and the incidence of Febrile Seizure.
RESUMEN
Enhancing the mechanical and thermal properties of Silicone rubber (SR)/SEBS blends using various compatibilizers opens the opportunity for such new blends to meet the market desire. For this purpose, blends with a 1:1 ratio of SR and SEBS are prepared with different amounts of EVA or SEBS-MA copolymers as compatibilizer. Mechanical properties of the blend are enhanced by adding EVA and SEBS-MA. Addition of 6 phr EVA profoundly improves the tensile strength from 7.70 to 10.06 MPa. Thermogravimetric analysis reveals that the presence of compatibilizer can improve the thermal stability of the blend, especially its initial degradation temperature (T5%). T5% of the blend increases from 376 to 390 °C when comprising 6 phr SEBS-MA. Morphology of the blends is investigated using SEM and AFM. Results of the relaxation modulus curves obtained by rubber process analyzer (RPA) demonstrate that the amount of relaxation in the uncured blends is higher than the cured ones. A comparison of the relaxation of the blends indicates that the relaxation modulus of the SEBS-MA compatibilized blends is enhanced more than other blends after curing. Further investigations indicate that the compatibilized blends exhibit higher tear energy and lower compression set.
RESUMEN
Objectives: Immunotherapy has changed the landscape of oncology over the last decade and has become a standard of care for various cancers. Researchers previously demonstrated that B16-F10 melanoma in C57Bl6 mice is resistant to immune checkpoint inhibitors. The goal of this study was to investigate how anti-PD1 antibodies functioned in combination with a new antimicrobial peptide (AMP) called moronecidin-like peptide (MLP). Materials and Methods: We studied the cytotoxic effect of AMP on the B10-F16 tumor cell line with the MTT experiment. The necrotic and apoptotic cells were determined by Presidium iodide (PI) /Annexin V staining and flow cytometry-based methods. Mice were inoculated subcutaneously with B10-F16 tumor cells in the mammary gland. Each group was sacrificed two weeks after the last injection to examine tumor-specific CD8+ T cell responses using flow cytometry. Results: Annexin V and PI staining assay revealed that MPL significantly induces apoptosis in B16F10 cells. It should be noted that MLP in combination with anti-PD-1 improved antigen-specific T-cell responses synergistically (P=0.01) when compared with respective monotherapy. Furthermore, when compared with the respective monotherapies, combination therapy significantly controlled tumor growth in B10-F16 tumor cells and increased survival rate. Conclusion: Treatments with anti-PD-1 inhibitors alone had only a minor effect on tumor size, whereas combination therapy resulted in significant tumor growth control and increased animal survival. MLP therapy combined with anti-PD-1 antibody improves anti-tumor immune response in addition to inducing tumor cell apoptosis. As a result, the evidence suggests that intratumoral injection of MPL can improve anti-PD-1 antibody antitumor response.
RESUMEN
A wide range of nanophotonic applications rely on polarization-dependent plasmonic resonances, which usually requires metallic nanostructures that have anisotropic shape. This work demonstrates polarization-dependent plasmonic resonances instead by breaking symmetry via material permittivity. The study shows that molecular alignment of a conducting polymer can lead to a material with polarization-dependent plasma frequency and corresponding in-plane hyperbolic permittivity region. This result is not expected based only on anisotropic charge mobility but implies that also the effective mass of the charge carriers becomes anisotropic upon polymer alignment. This unique feature is used to demonstrate circularly symmetric nanoantennas that provide different plasmonic resonances parallel and perpendicular to the alignment direction. The nanoantennas are further tuneable via the redox state of the polymer. Importantly, polymer alignment could blueshift the plasma wavelength and resonances by several hundreds of nanometers, forming a novel approach toward reaching the ultimate goal of redox-tunable conducting polymer nanoantennas for visible light.
RESUMEN
Breast cancer (BC) is a complex disease caused by molecular events that disrupt cellular survival and death. Discovering novel biomarkers is still required to better understand and treat BC. The reticulon-4 (RTN4) gene, encoding Nogo proteins, plays a critical role in apoptosis and cancer development, with genetic variations affecting its function. We investigated the rs34917480 in RTN4 and its association with BC risk in an Iranian population sample. We also predicted the rs34917480 effect on RTN4 mRNA structure and explored the RTN4's protein-protein interaction network (PPIN) and related pathways. In this case-control study, 437 women (212 BC and 225 healthy) were recruited. The rs34917480 was genotyped using AS-PCR, mRNA secondary structure was predicted with RNAfold, and PPIN was constructed using the STRING database. Our findings revealed that this variant was associated with a decreased risk of BC in heterozygous (p = 0.012), dominant (p = 0.015), over-dominant (p = 0.017), and allelic (p = 0.035) models. Our prediction model showed that this variant could modify RTN4's mRNA thermodynamics and potentially its translation. RTN4's PPIN also revealed a strong association with apoptosis regulation and key signaling pathways highly implicated in BC. Consequently, our findings, for the first time, demonstrate that rs34917480 could be a protective factor against BC in our cohort, probably via preceding mechanisms.
RESUMEN
CONTEXT: The present study aims to improve the performance of optoelectronics and photovoltaics by constructing an acceptor-donor-acceptor (A-D-A) molecule with a fullerene-free acceptor moiety. The study utilizes malononitrile and selenidazole derivatives to tailor the molecule for enhanced photovoltaic abilities. The study analyzes molecular properties and parameters like charge density, charge transport, UV absorption spectra, exciton binding energies, and electron density difference maps to determine the effectiveness of the tailored derivatives. METHODS: To optimize the geometric structures, the study used four different functionals (B3LYP, CAM-B3LYP, MPW1PW91, and É·B97XD) along with a double zeta valence basis set 6-31G(d, p) basis set. The study compared the results of the tailored derivatives with a reference molecule (R-P2F) to determine improvements in performance. The light harvesting efficiency of the molecules was analyzed by performing simulations in the gas and solvent phases (chloroform) based on the spectral overlap between the solar irradiance and the absorption spectra of the molecules. The open-circuit voltage (VOC) of each molecule was also analyzed, representing the maximum voltage that can be obtained from the cell under illuminated conditions. The findings indicated that the M1-P2F designed derivative is a more effective, with energy gap of 2.14 eV, and suitable candidate for non-fullerene organic solar cell application, based on various analyses such as power conversion efficiency, quantum chemical reactivity parameters, and electronic features.
Asunto(s)
Cloroformo , Fulerenos , Electrónica , SolventesRESUMEN
Atmospheric pollutants pose a high risk to human health, and therefore it is necessary to capture and preferably remove them from ambient air. In this work, we investigate the intermolecular interaction between the pollutants such as CO, CO2, H2S, NH3, NO, NO2, and SO2 gases with the Zn24 and Zn12O12 atomic clusters, using the density functional theory (DFT) at the meta-hybrid functional TPSSh and LANl2Dz basis set. The adsorption energy of these gas molecules on the outer surfaces of both types of clusters has been calculated and found to have a negative value, indicating a strong molecular-cluster interaction. The largest adsorption energy has been observed between SO2 and the Zn24 cluster. In general, the Zn24 cluster appears to be more effective for adsorbing SO2, NO2, and NO than Zn12O12, whereas the latter is preferable for the adsorption of CO, CO2, H2S, and NH3. Frontier molecular orbital (FMO) analysis showed that Zn24 exhibits higher stability upon adsorption of NH3, NO, NO2, and SO2, with the adsorption energy falling within the chemisorption range. The Zn12O12 cluster shows a characteristic decrease in band gap upon adsorption of CO, H2S, NO, and NO2, suggesting an increase in electrical conductivity. Natural bond orbital (NBO) analysis also suggests the presence of strong intermolecular interactions between atomic clusters and the gases. This interaction was recognized to be strong and noncovalent, as determined by noncovalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses. Overall, our results suggest that both Zn24 and Zn12O12 clusters are good candidate species for promoting adsorption and, thus, can be employed in different materials and/or systems for enhancing interaction with CO, H2S, NO, or NO2.