Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping.

The stability and reactivity of Pd4Ni4 and Pd4Cu4 clusters embedded on graphene modified by monovacancy and nitrogen doping were investigated using auxiliary density functional theory (ADFT) calculations. The most stable structure of the Pd4Ni4 cluster is found in high spin multiplicity, whereas the lowest stable energy structure of the Pd4Cu4 cluster is a close shell system. The interaction energies between the bimetallic clusters and the defective graphene systems are significantly higher than those reported in the literature for the Pd-based clusters deposited on pristine graphene. It is observed that the composites studied present a HOMO-LUMO gap less than 1 eV, which suggests that they may present a good chemical reactivity. Therefore, from the results obtained in this work it can be inferred that the single vacancy graphene and pyridinic N-doped graphene are potentially good support materials for Pd-based clusters.

Hydrothermal synthesis of a photocatalyst based on Byrsonima crassifolia and TiO2 for degradation of crystal violet by UV and visible radiation.

This work presents a one-step synthesis methodology for preparing a hydrochar (HC) doped with TiO2 (HC-TiO2) for its application on the degradation of crystal violet (CV) using UV and visible radiation. Byrsonima crassifolia stones were used as precursors along with TiO2 particles. The HC-TiO2 sample was synthesized at 210 °C for 9 h using autogenous pressure. The photocatalyst was characterized to evaluate the TiO2 dispersion, specific surface area, graphitization degree, and band-gap value. Finally, the degradation of CV was investigated by varying the operating conditions of the system, the reuse of the catalyst, and the degradation mechanism. The physicochemical characterization of the HC-TiO2 composite showed good dispersion of TiO2 in the carbonaceous particle. The presence of TiO2 on the hydrochar surface yields a bandgap value of 1.17 eV, enhancing photocatalyst activation with visible radiation. The degradation results evidenced a synergistic effect with both types of radiation due to the hybridized π electrons in the sp2-hybridized structures in the HC surface. The degradation percentages were on average 20% higher using UV radiation than visible radiation under the following conditions: [CV] = 20 mg/L, 1 g/L of photocatalyst load, and pH = 7.0. The reusability experiments demonstrated the feasibility of reusing the HC-TiO2 material up to 5 times with a similar photodegradation percentage. Finally, the results indicated that the HC-TiO2 composite could be considered an efficient material for the photocatalytic treatment of water contaminated with CV.

Accurate Determination of Hubble Attenuation and Amplification in Expanding and Contracting Cold-Atom Universes.

In the expanding universe, relativistic scalar fields are thought to be attenuated by "Hubble friction," which results from the dilation of the underlying spacetime metric. By contrast, in a contracting universe this pseudofriction would lead to amplification. Here, we experimentally measure, with fivefold better accuracy, both Hubble attenuation and amplification in expanding and contracting toroidally shaped Bose-Einstein condensates, in which phonons are analogous to cosmological scalar fields. We find that the observed attenuation or amplification depends on the temporal phase of the phonon field, which is only possible for nonadiabatic dynamics. The measured strength of the Hubble friction disagrees with recent theory [Gomez Llorente et al., Phys. Rev. A 100, 043613 (2019)PLRAAN2469-992610.1103/PhysRevA.100.043613 and Eckel et al., SciPost Phys. 10, 64 (2021)SPCHCW2542-465310.21468/SciPostPhys.10.3.064].

A metapopulation approach to identify targets for Wolbachia-based dengue control.

Over the last decade, the release of Wolbachia-infected Aedes aegypti into the natural habitat of this mosquito species has become the most sustainable and long-lasting technique to prevent and control vector-borne diseases, such as dengue, zika, or chikungunya. However, the limited resources to generate such mosquitoes and their effective distribution in large areas dominated by the Aedes aegypti vector represent a challenge for policymakers. Here, we introduce a mathematical framework for the spread of dengue in which competition between wild and Wolbachia-infected mosquitoes, the cross-contagion patterns between humans and vectors, the heterogeneous distribution of the human population in different areas, and the mobility flows between them are combined. Our framework allows us to identify the most effective areas for the release of Wolbachia-infected mosquitoes to achieve a large decrease in the global dengue prevalence.

Emergence, survival, and segregation of competing gangs.

In this paper, we approach the phenomenon of criminal activity from an infectious perspective by using tailored compartmental agent-based models that include the social flavor of the mechanisms governing the evolution of crime in society. Specifically, we focus on addressing how the existence of competing gangs shapes the penetration of crime. The mean-field analysis of the model proves that the introduction of dynamical rules favoring the simultaneous survival of both gangs reduces the overall number of criminals across the population as a result of the competition between them. The implementation of the model in networked populations with homogeneous contact patterns reveals that the evolution of crime substantially differs from that predicted by the mean-field equations. We prove that the system evolves toward a segregated configuration where, depending on the features of the underlying network, both gangs can form spatially separated clusters. In this scenario, we show that the beneficial effect of the coexistence of two gangs is hindered, resulting in a higher penetration of crime in the population.

Approximate Analytical and Numeric Solutions to a Forced Damped Gardner Equation.

In this paper, some exact traveling wave solutions to the integrable Gardner equation are reported. The ansatz method is devoted for deriving some exact solutions in terms of Jacobi and Weierstrass elliptic functions. The obtained analytic solutions recover the solitary waves, shock waves, and cnoidal waves. Also, the relation between the Jacobi and Weierstrass elliptic functions is obtained. In the second part of this work, we derive some approximate analytic and numeric solutions to the nonintegrable forced damped Gardner equation. For the approximate analytic solutions, the ansatz method is considered. With respect to the numerical solutions, the evolution equation is solved using both the finite different method (FDM) and cubic B-splines method. A comparison between different approximations is reported.

Analytical Solution to the Generalized Complex Duffing Equation.

Future scientific and technological evolution in many areas of applied mathematics and modern physics will necessarily depend on dealing with complex systems. Such systems are complex in both their composition and behavior, namely, dealing with complex dynamical systems using different types of Duffing equations, such as real Duffing equations and complex Duffing equations. In this paper, we derive an analytical solution to a complex Duffing equation. We extend the Krýlov-Bogoliúbov-Mitropólsky method for solving a coupled system of nonlinear oscillators and apply it to solve a generalized form of a complex Duffing equation.

Perihelion Precessions of Inner Planets in Einstein's Theory and Predicted Values for the Cosmological Constant.

In this paper, we obtain the approximate value of 42.9815 arcsec/century for Mercury's perihelion precession by solving both numerically and analytically the nonlinear ordinary differential equation derived from the geodesic equation in Einstein's Theory of Relativity. We also compare our result with known results, and we illustrate graphically the way Mercury's perihelion moves. The results we obtained are applicable to any body that moves around the Sun. We give predictions about the value of the Cosmological Constant. Simple algebraic formulas allow to estimate perihelion shifts with high accuracy.

Prognostic importance of DNA from human papillomavirus in patients with oral squamous cell carcinoma.

BACKGROUND: Survival of patients with oral squamous cell carcinoma (OSCC) is generally low, with the likelihood of locoregional recurrence or disease progression (LR/DP). Knowledge of prognostic factors for survival is key to achieving an understanding and increased survival. The present study aimed to identify prognostic factors for patients with OSCC, especially the presence of DNA from human papillomavirus (HPV). MATERIAL AND METHODS: Retrospective cohort study including 119 patients with OSCC treated at the National Cancer Institute in Mexico City (2009-2013). Clinical information was obtained from patient records including LR/DP. Formalin-fixed, paraffin-embedded tissues were obtained and used for detecting DNA from different types of HPV. Potential prognostic factors for Overall Survival (OS) were analyzed using the Cox proportional hazards model. RESULTS: After model adjustment, factors associated with longer OS were a pre-treatment platelet count above 400,000/mm3 (HR=0.09, p=0.026) and response to primary treatment (HR=0.26, p=0.001). HPV DNA was present in 23 (19.3%) of the patients and importantly, type 16 found in 19 of them. Although survival of HPV-positive patients was longer, difference was not significant. However, among patients with LR/DP, HPV positivity was significantly associated with increased survival (HR=0.23, p=0.034). Importantly, survival was significantly different for HPV-positive patients with LR/DP > 6 months (HR=0.20, p=0.002), had higher absolute lymphocyte count at start of treatment (HR=0.50, p=0.028) or had local rescue treatment (HR=0.24, p=0.019). CONCLUSIONS: Although HPV positivity was not associated with a longer OS of OSCC patients, a better prognosis was significantly associated with HPV positivity and recurring or progressing disease, particularly with HPV type 16.

Double-heterodyne probing for an ultra-stable laser based on spectral hole burning in a rare-earth-doped crystal.

We present an experimental technique for realizing a specific absorption spectral pattern in a rare-earth-doped crystal at cryogenic temperatures. This pattern is subsequently probed on two spectral channels simultaneously, thereby producing an error signal allowing frequency locking of a laser on the said spectral pattern. Appropriate combination of the two channels leads to a substantial reduction in detection noise, paving the way to realizing an ultra-stable laser for which the detection noise can be made arbitrarily low when using multiple channels. We use this technique to realize a laser with a frequency instability of $ 1.7 \times 1{0^{{\bf - }15}} $1.7×10-15 at 1 s, not limited by the detection noise but by environmental perturbation of the crystal. This is comparable with the lowest instability demonstrated at 1 s to date for rare-earth-doped crystal stabilized lasers.

Significant differences in access to tests and treatments for multiple myeloma between public and private systems in Latin America. Results of a Latin American survey. GELAMM (Grupo de Estudio Latino Americano de Mieloma Múltiple).

The incidence of multiple myeloma (MM) has increased in the last 20 years, particularly in middle and low-middle income countries. Access to diagnostic and prognostic tests and the availability of effective care is highly variable globally. Latin America represents 10% of the world population, distributed in countries of varied size, population, and socio-economic development. In the last decade, great improvements have been made in the diagnosis and treatment of MM. Applying these advances in real life is a challenge in our region. Local data regarding MM standards of care and outcomes are limited. A survey was carried out among hematologists from 15 Latin American countries to describe access to MM diagnostic and prognostic tests and the availability of effective care options. This study provides real-world data for MM in our region, highlighting striking differences between public and private access to essential analyses and therapeutic options.

Unraveling the role of zinc complexes on indium phosphide nanocrystal chemistry.

The addition of zinc complexes to the syntheses of indium phosphide nanocrystals (InP NCs) has become commonplace, due to their ability to alter and significantly improve observed optical properties. In this paper, the role of zinc complexes on the synthesis and observed properties of InP is carefully examined. Produced InP and InP:Zn2+ NCs are thoroughly characterized from both structural (core and surface) and optical perspectives over a wide range of Zn2+ compositions (0%-43% atomic content). We find no differences in the physical (NC size and polydispersity) and structural properties (crystallographic phase) of InP and InP:Zn2+ NCs. Optically, significant changes are observed when zinc is added to InP syntheses, including blueshifted absorption edges and maxima, increased quantum yields, and the near elimination of surface state emission. These improved optical properties result from surface passivation by zinc carboxylate moieties. Changes to the optical properties begin at zinc concentrations as low as 5%, demonstrating the high sensitivity of InP optical properties to exogenous species.

A comparison of drinking behavior using a harmonized methodology (Liq.In 7 ) in six countries.

PURPOSE: To assess drinking occasions (volume and type) according to consumption with food in or outside meals, and location, for six countries. METHODS: A total of 10,521 participants aged 4-65 years from Argentina, Brazil, China, Indonesia, Mexico and Uruguay completed a validated 7-day fluid intake record. For each drinking event, the volume consumed, the fluid type, the location of intake, and whether the drink was accompanied by food (meal or snack) or not, was recorded. RESULTS: Similar drinking behaviors were found in Mexico and Argentina; fluid intake during meals was 48 and 45% of total fluid intake (TFI), respectively. In Brazil (55%), Indonesia (58%) and China (66%) most fluid was consumed without food. In Uruguay, 34% of TFI was with a main meal, 31% with food between meals and 35% without food. Indonesia had the highest median (25-75th percentile) TFI; 2520 (1750-3347) mL/day, and China the lowest 1138 (818-3347) mL/day. Water was consumed with meals for 37% of Chinese and 87% of Indonesian participants, while the four Latin-American American countries showed a preference for sweet drinks; 54% in Mexico, 67% in Brazil, 55% in Argentina and 59% in Uruguay. Diversity in fluid type was noted when drinking with food between meals. Apart from China, most drinking occasions (> 75%) occurred at home. CONCLUSIONS: Three distinct drinking behaviors were identified, namely, drinking with meals, drinking as a stand-alone activity, and a type of 'grazing' (i.e., frequent drinks throughout the day) behavior. Most drinking occasions occurred at home.

Fluid intake of children, adolescents and adults in Indonesia: results of the 2016 Liq.In7 national cross-sectional survey.

PURPOSE: To report daily total fluid intake (TFI) and fluid types in Indonesia according to age, sex, socio-economic status (SES) and geographic region, and compare TFI with the Indonesian adequate fluid intake (AI) recommendations. METHODS: Data were collected in 32 cities over nine regions from children (4-9 years, n = 388), adolescents, (10-17 years, n = 478) and adults (18-65 years, n = 2778) using a fluid intake 7-day record (Liq.In7); socio-economic status was also recorded. The 7-day mean TFIs were compared with the AI of water set by the Ministry of Health of the Republic of Indonesia. RESULTS: Total median fluid intakes for all age groups exceeded 2000 mL/day. At population level, TFI was associated with household income (P < 0.001), education (P < 0.001) and Indonesian geographical regions (P < 0.001). More than 67% of participants met the AI of water from fluids. A higher percentage of children and adolescents met the AI (78 and 80%, respectively), compared with adults (72%). Drinking water was the main contributor to TFI in all age groups (76-81%). Sugar-sweetened beverages (SSB) were consumed by 62% children, 72% adolescents and 61% of adults. An SSB intake ≥ 1 serving per day was observed for 24% children, 41% adolescents and 33% adults. CONCLUSIONS: A high percentage of the population drank enough to meet the AI of water from fluids. Water was the most frequently consumed drink; however, many participants consumed at least one serving of SSB per day. This study provides data to help direct targeted intervention programs.

Fluid intake of Latin American children and adolescents: results of four 2016 LIQ.IN 7 National Cross-Sectional Surveys.

PURPOSE: The primary aim of this survey was to report total fluid intake (TFI) and different fluid types for children (4-9 years) and adolescents (10-17 years) in Mexico, Brazil, Argentina and Uruguay. The second aim was to compare TFI with the adequate intake (AI) of water from fluids as recommended by the USA Institute of Medicine. METHODS: Data were collected using a validated liquid intake 7-day record (Liq.In 7 ). Participants' characteristics, including age, sex and anthropometric measurements were recorded. RESULTS: A total of 733 children and 933 adolescents were recruited. Over 75% of children in Uruguay met the IOM's recommended intake. Fewer children in Argentina (64-72%) and Brazil (41-50%) obtained AI and the lowest values were recorded in Mexico (33-44%), where 16% of boys and 14% girls drank 50% or less of the AI. More adolescents in Argentina (42%) met the AIs than other countries; the lowest was in Mexico (28%). Children and adolescents in Mexico and Argentina drank more sugar sweetened beverages than water. CONCLUSIONS: Large numbers of children and adolescents did not meet AI recommendations for TFI, raising concerns about their hydration status and potential effects on mental and physical well-being. Given the negative effects on children's health, the levels of SSB consumption are worrying.

Fluid intake in urban China: results of the 2016 Liq.In 7 national cross-sectional surveys.

PURPOSE: To describe total fluid intake (TFI) and types of fluid consumed in urban China by age, gender, regions and city socioeconomic status relative to the adequate intakes (AI) set by the Chinese Nutrition Society. METHODS: In 2016, participants aged 4-9, 10-17 and 18-55 years were recruited via a door-to-door approach in 27 cities in China. In total, 2233 participants were included. The volumes and sources of TFI were collected using the Liq.In 7 record, assisted by a photographic booklet of standard fluid containers. RESULTS: The mean daily TFI among children, adolescents and adults were 966, 1177 and 1387 mL, respectively. In each age group, TFI was significantly higher in male vs female (981 vs 949, 1240 vs 1113, 1442 vs 1332; mL). Approximately 45, 36 and 28% of children, adolescents and adults reached the AI. Although plain water was the highest contributor to TFI, the contribution of sugar sweetened beverages (SSB) was ranked in the top three together with water and milk and derivatives. Approximately 27, 48 and 47% of children, adolescents and adults consumed more than one serving of SSB per day, respectively. CONCLUSIONS: A relatively large proportion of participants did not drink enough to meet the AI in urban China. Many children, adolescents and adults consumed more than one serving of SSB per day. A majority of children, adolescents and adults in the study population do not meet both quantitative and qualitative fluid intake requirements, and signal socioeconomic disparities.

Fluid intake of Latin American adults: results of four 2016 Liq.In7 national cross-sectional surveys.

PURPOSE: To report total fluid intake (TFI) and the intake of different fluid types in adults (≥ 18 years old) from Mexico, Argentina, Brazil and Uruguay. To compare intakes between countries and with recommended adequate intake (AI) of water from fluids. METHODS: Cross-sectional data were collected using a validated liquid intake 7-day record (Liq.In 7 ) in populations from Argentina (n = 1089), Brazil (n = 477), Mexico (n = 1677) and Uruguay (n = 554). Population characteristics, including age, gender, body mass index and socioeconomic level were recorded. Mean TFI was compared with the AI of water from fluids set by the USA Institute of Medicine. RESULTS: The lowest TFI was recorded in Mexican women (1748 mL/day) and the highest in Argentinean men (2318 mL/day). Median daily TFI was significantly different between countries; Uruguay and Argentina had higher values than Mexico and Brazil. In the former, plain water contributed to only 25% of TFI, the remainder being predominantly from hot beverages. Approximately, a third of adults did not drink enough fluid to meet the recommended AI. High SSB consumption was reported, which was significantly different between countries (p < 0.05), the highest being in Mexico (median 25-75th percentiles): 531 (300-895 mL/day. CONCLUSIONS: This survey highlights the need to increase water consumption and reduce SSB intake in this region to avoid potential associated health risks. These findings may be useful information in monitoring public health policy strategies.

Fluid intake patterns of children and adolescents: results of six Liq.In7 national cross-sectional surveys.

PURPOSE: This study aimed to identify and characterize patterns of fluid intake in children and adolescents from six countries: Argentina, Brazil, China, Indonesia, Mexico and Uruguay. METHODS: Data on fluid intake volume and type amongst children (4-9 years; N = 1400) and adolescents (10-17 years; N = 1781) were collected using the validated 7-day fluid-specific record (Liq.In7 record). To identify relatively distinct clusters of subjects based on eight fluid types (water, milk and its derivatives, hot beverages, sugar-sweetened beverages (SSB), 100% fruit juices, artificial/non-nutritive sweetened beverages, alcoholic beverages, other beverages), a cluster analysis (partitioning around k-medoids algorithm) was used. Clusters were then characterized according to their socio-demographics and lifestyle indicators. RESULTS: The six interpretable clusters identified were: low drinkers-SSB (n 523), low drinkers-water and milk (n 615), medium mixed drinkers (n 914), high drinkers-SSB (n 513), high drinkers-water (n 352) and very high drinkers-water (n 264). Country of residence was the dominant characteristic, followed by socioeconomic level, in all six patterns. CONCLUSIONS: This analysis showed that consumption of water and SSB were the primary drivers of the clusters. In addition to country, socio-demographic and lifestyle factors played a role in determining the characteristics of each cluster. This information highlights the need to target interventions in particular populations aimed at changing fluid intake behavior and improving health in children and adolescents.

The mechanochemical synthesis of PbTe nanostructures: following the Ostwald ripening effect during milling.

A fundamental understanding of the Ostwald ripening effect (ORE) during the mechanochemical synthesis of PbTe nanostructures is presented. The ripening process involves the coarsening of larger particles from those of smaller size; this phenomenon was systematically evaluated at different stages of milling by microscopy analyses (AFM, TEM, STEM and HRTEM). At the early stage of milling, smaller particles and quantum dots are eventually dissolved to lower the total energy assciated with their surfaces. The ripening process - during milling - involves short-range mass transfer among particles. HRTEM analyses allowed us to identify that coarsening occurs by thermo-mechanically activated cooperative mechanisms. The detachment of the atoms from smaller particles to form bigger ones plays a major role in the particle coarsening. It was found that the coarsening process was not limited to crystalline nanostructures; so grain boundaries, edge dislocations and boundaries among crystalline and amorphous phases also play an important role to determine how species migration contributes to generate coarse particles. Those serve as sites for inducing coarsening in an equivalent way as surfaces do. Secondary ion mass spectrometry and elemental chemical mapping (EDX-STEM) revealed that both the purity and the chemical homogeneity of the PbTe nanostructures are prominent features of this material. Additionally, a direct band gap enhancement (780 nm) compared to bulk PbTe (3859 nm) was detected. It occurred due to the quantum confinement effect, lattice imperfections and even surface properties of the nanostructures. It is important to point out that the whole optical behaviour of the PbTe nanostructures was dependent upon the embedded nanoparticles and quantum dots in the clusters and coarse particles ranging from 15 nm to 35 nm.

Redox cycling induces spermptosis and necrosis in stallion spermatozoa while the hydroxyl radical (OH•) only induces spermptosis.

Oxidative stress is a major factor explaining sperm dysfunction of spermatozoa surviving freezing and thawing and is also considered a major inducer of a special form of apoptosis, visible after thawing, in cryopreserved spermatozoa. To obtain further insights into the link between oxidative stress and the induction of apoptotic changes, stallion spermatozoa were induced to oxidative stress through redox cycling after exposure to 2-methyl-1,4-naphthoquinone (menadione), or hydroxyl radical formation after FeSO4 exposure. Either exposure induced significant increases (p < 0.05) in two markers of lipid peroxidation: 8-iso-PGF2α and 4-hydroxynonenal (4-HNE). While both treatments induced changes indicative of spermptosis (caspase-3 activation and decreased mitochondrial membrane potential) (p < 0.01), menadione induced sperm necrosis and a dramatic reduction in motility and thiol content in stallion spermatozoa. Thus, we provided evidence that oxidative stress underlies spermptosis, and thiol content is a key factor for stallion sperm function.