Modulating the Water Contact Angle Using Surface Roughness: Interfacial Properties of Hexagonal Boron Nitride Surfaces.

Hexagonal boron nitride (hBN) exhibits immense potential in H2O-related technologies, but its interaction with H2O, especially on rough surfaces, remains unclear. This study unravels the influence of surface roughness and force field selection on hBN wettability using molecular dynamics (MD) simulations. We leverage quantum mechanical calculations to accurately capture the hBN surface charge distribution and combine it with free energy calculations via MD simulations for the hBN-H2O interfaces. Incorporating surface roughness into the model yields results in close agreement with the experimental contact angle of 66° for H2O using FF-3 force fields, validating the simulation approach. However, this approach can yield an unrealistic water contact angle (WCA) of 0° for FF-2 force fields, highlighting the crucial role of force field selection and realistic surface representations. We further dissect the impact of roughness on the WCA, identifying the individual contributions of electrostatic and Lennard-Jones interactions to the work of adhesion. This research investigates the combined impact of surface roughness and force fields on interfacial properties, providing new possibilities for the advancement and optimization of desalination.

Impact of Atomic Defects on Water Contact Angle of 2D Molybdenum Disulfide Surfaces.

Interfacial dynamics within nanofluidic systems are crucial for applications like water desalination and osmotic energy harvesting. Understanding these dynamics can inform the rational optimization of two-dimensional (2D) materials and devices for such applications. This study explores the wetting behavior of realistic 2D MoS2 surfaces incorporating vacancies and atomic steps, known as atomic defects. We employ a combined density functional theory (DFT) and molecular dynamics (MD) computational approach to elucidate the influence of atomic defects on the MoS2-water interface. DFT calculations are utilized to determine the charge distribution within MoS2. Subsequently, free energy calculations are obtained through MD simulations of the MoS2-water interface. Our findings underscore the importance of incorporating atomic defects into MoS2 surfaces for accurate water contact angle (WCA) predictions in nanofluidic simulations, particularly when using Abal et al. force field parameters. However, the force field developed by Liu et al. yielded more accurate results for pristine MoS2 surfaces. While these parameters provide reliable outcomes for pristine MoS2 surfaces, their application to surfaces with defects may lead to underestimation of WCA. This highlights the critical need for realistic surface representations in nanofluidic modeling to accurately capture the complex interactions between water and MoS2 materials.

Experimental and Theoretical Insights into Interfacial Properties of 2D Materials for Selective Water Transport Membranes: A Critical Review.

Interfacial properties, such as wettability and friction, play critical roles in nanofluidics and desalination. Understanding the interfacial properties of two-dimensional (2D) materials is crucial in these applications due to the close interaction between liquids and the solid surface. The most important interfacial properties of a solid surface include the water contact angle, which quantifies the extent of interactions between the surface and water, and the water slip length, which determines how much faster water can flow on the surface beyond the predictions of continuum fluid mechanics. This Review seeks to elucidate the mechanism that governs the interfacial properties of diverse 2D materials, including transition metal dichalcogenides (e.g., MoS2), graphene, and hexagonal boron nitride (hBN). Our work consolidates existing experimental and computational insights into 2D material synthesis and modeling and explores their interfacial properties for desalination. We investigated the capabilities of density functional theory and molecular dynamics simulations in analyzing the interfacial properties of 2D materials. Specifically, we highlight how MD simulations have revolutionized our understanding of these properties, paving the way for their effective application in desalination. This Review of the synthesis and interfacial properties of 2D materials unlocks opportunities for further advancement and optimization in desalination.

Support Vector Regression for Mobile Target Localization in Indoor Environments.

Trilateration-based target localization using received signal strength (RSS) in a wireless sensor network (WSN) generally yields inaccurate location estimates due to high fluctuations in RSS measurements in indoor environments. Improving the localization accuracy in RSS-based systems has long been the focus of a substantial amount of research. This paper proposes two range-free algorithms based on RSS measurements, namely support vector regression (SVR) and SVR + Kalman filter (KF). Unlike trilateration, the proposed SVR-based localization scheme can directly estimate target locations using field measurements without relying on the computation of distances. Unlike other state-of-the-art localization and tracking (L&T) schemes such as the generalized regression neural network (GRNN), SVR localization architecture needs only three RSS measurements to locate a mobile target. Furthermore, the SVR based localization scheme was fused with a KF in order to gain further refinement in target location estimates. Rigorous simulations were carried out to test the localization efficacy of the proposed algorithms for noisy radio frequency (RF) channels and a dynamic target motion model. Benefiting from the good generalization ability of SVR, simulation results showed that the presented SVR-based localization algorithms demonstrate superior performance compared to trilateration- and GRNN-based localization schemes in terms of indoor localization performance.

Obesity, Thyroid and OSA: An Intriguing Triangle.

The complex relationship between BMI, thyroid and its effects on OSA raises a question on how patients with suspected OSA should be evaluated. Some studies have described an association between thyroid disorders and OSA. Whether this is a direct effect of thyroid disorders, or it is indirectly related to BMI values is an important point to ponder. The aim of this study was to estimate the prevalence of thyroid disorders in relation to BMI in newly diagnosed patients with OSA (AHI > 5/h on diagnostic Polysomnography) at sleep lab of our tertiary care centre. In addition, we compared baseline characteristics of OSA patients with thyroid parameters. MATERIAL: In this hospital based observational study, recently diagnosed OSA on the basis of PSG showing AHI > 5/ h according to the AASM 2012 scoring rules and age more than 18 years were recruited from OPD and in-patients of SMS Medical College Jaipur. Patients on previous CPAP treatment, mixed or predominantly central sleep apnea, known diabetics and language barriers or cognitive or psychiatric disorders that made informed consent difficult to obtain were excluded. OBSERVATION: During the study period, 65 patients with treatment naïve OSA and a mean age of 52.28±10.92 year, a mean body mass index (BMI) of 34.73±7.20 kg/m2 underwent thyroid function tests. In the OSA patients, the prevalence of newly diagnosed clinical hypothyroidism was 12.3%. In Mild OSA the mean FT3 (ng/ml), FT4 (ng/dl), TSH (mIU/l) and mean AHI score was 3.10±0.71, 1.37±0.58, 3.64±1.37 and 7.74±3.55 respectively. Similarly, mean FT3 (ng/ml), FT4 (ng/dl), TSH (mIU/l) and mean AHI score were 2.97±0.93, 1.46±0.79, 6.33±8.05 and 17.42±88.90 respectively in moderate OSA and 3.32±0.58, 1.23±0.46, 3.55±1.82 and 45.54±21.38 respectively in severe OSA. There was a statistically significant difference between mild moderate and severe OSA regarding thyroid profile as well as BMI with p of <0.05. CONCLUSION: The prevalence of hypothyroidism was common among patients with OSA and the severity of OSA correlated with thyroid function tests and BMI.

Mechanical strength of a nanoporous bicrystalline h-BN nanomembrane in a water submerged state.

Due to superior water permeability, structural stability, and adsorption capability, h-BN nanosheets are emerging as an efficient membrane for water desalination. In order to cater to the demand for potable water, large size membranes are required to maintain a high desalination rate from water purification systems. These large size membranes usually contain polycrystals with an offset in their mechanical properties from pristine h-BN nanosheets. In this article, molecular dynamics based simulations were performed in conjunction with a hybrid interatomic potential (reactive force field, TIP3P, and Lennard Jones) to simulate the mechanical strength of nanoporous single and bicrystalline h-BN nanosheets under water submerged conditions. The interaction between the atomic configuration of grain boundary atoms and nanopores in the presence of water molecules helps in investigating the viability of defective h-BN nanomembranes for underwater applications. Higher dislocation density enhances the mechanical strength of nanoporous bicrystalline h-BN nanosheets containing twin nanopores, which makes them a better substitute for water submerged applications as compared to the pristine nanosheets. The mechanical strength of nanoporous single crystalline h-BN nanosheets deteriorates with an increase in the number of nanopores, whereas a contrasting trend was observed with bicrystalline h-BN nanosheets.

Atomistic simulations to study the effect of grain boundaries and hydrogen functionalization on the fracture toughness of bi-crystalline h-BN nanosheets.

The aim of this research article was to investigate the effect of grain boundaries (GBs), and hydrogen functionalisation on the fracture toughness of bi-crystalline hexagonal boron nitride (h-BN) nanosheets. Molecular dynamics based simulations were performed in conjunction with the reactive force field to study the crack tip behaviour in single and bi-crystalline h-BN nanosheets. Atomistic simulations help in predicting a positive effect of the GB plane in the near vicinity of the crack tip. The density of 5|7 dislocation pairs significantly affects the fracture behaviour of bi-crystalline h-BN nanosheets. Additionally, the distance of the GB plane from the crack tip, and limited hydrogen functionalisation of GB atoms, further help in improving the fracture toughness of bi-crystalline h-BN nanosheets. Hydrogen functionalisation helps in inducing out of plane displacement at the GB plane, which helps in arresting or retarding the crack propagation. It can be concluded from the results that instead of deteriorating, geometrical defects such as GBs can also be used to tailor the fracture toughness of h-BN nanosheets. This study on the fracture toughness of bi-crystalline h-BN nanosheets helps in complementing the research on using porous h-BN nanosheets as nanomembranes for water desalination and ion separation.

Prevalence and severity of asthma among Indian school children aged between 6 and 14 years: associations with parental smoking and traffic pollution.

OBJECTIVE: Phase three of the International Study of Asthma and Allergy in Children (ISAAC) was carried out at various sites in India. The prevalence of asthma symptoms in school children and the effect of environmental tobacco smoke and traffic pollution on the occurrence of asthma were analysed. METHODS: Two groups of school children, aged 6-7 yr and 13-14 yr, participated according to the ISAAC protocol. Schools were randomly selected and responses to the ISAAC questionnaire were recorded. RESULTS: The prevalence of asthma was 5.35% in the 6-7 yr age group and 6.05% in the 13-14 yr age group. The odds ratios (ORs) for the risk of asthma in children with exposure to mild, moderate and heavy traffic pollution compared with minimal traffic pollution were 1.63 (95% CI: 1.43, 1.85), 1.71 (95% CI: 1.49, 1.96) and 1.53 (95% CI: 1.31, 1.78), respectively, in the younger group. Similarly, in the older group, they were 1.19 (95% CI: 1.04, 1.36), 1.51 (95% CI: 1.31, 1.75) and 1.51 (95% CI: 1.29, 1.76). Asthma was associated with maternal smoking [6-7 yr group: OR = 2.72 (2.05, 3.6); 13-14 yr group: OR = 2.14 (1.72, 2.66)] and paternal smoking [6-7 yr group: OR = 1.9 (1.70, 2.11); 13-14 yr group: OR = 1.21 (1.09, 1.34)]. CONCLUSIONS: The prevalence of asthma was lower in the 6-7 than the 13-14 yr age group. Environmental tobacco smoke and traffic pollution were the factors most strongly associated with asthma in Indian children.

Clinical profile of pneumonia and its association with rain wetting in patients admitted at a tertiary care institute during pandemic of influenza A (H1N1) pdm09 virus infection.

BACKGROUND: Influenza pneumonia often occurs as epidemics in the Asian countries and have significant impact on the health of world population. METHODS: We studied the association of rain-wetting with occurrence of pneumonia during the outbreak of the influenza A (H1N1) pdm09 virus infection. All patients admitted with community-acquired pneumonia during the period 13th September to 10th October 2010 were recruited in the present study. The diagnosis of influenza was established by real-time polymerase chain reaction (RT-PCR). The demographic data and clinical profile of the patients were recorded with a special consideration to record of possible risk factors. RESULTS: Of the 123 patients studied, 39 (32%) patients had tested positive for influenza A (H1N1) pdm09; 12 (10%) tested positive for influenza A and remaining 72 (58%) patients were negative for influenza virus. Pattern of illness was almost identical in H1N1-positive and-negative groups. History of rain-wetting was present in 48 patients (39%) preceding the onset of illness. Getting wet in the rain was significantly higher in patients with pneumonia than control subjects [odds ratio 2.53, 95% confidence intervals (CI) 1.301-4.91; p=0.009)]. The number of pneumonia patients was also higher on rainy days and the numbers started declining a week later. CONCLUSION: More pneumonia patients are admitted during the periods of greater rainfall and rain-wetting may be an important risk factor for the occurrence of pneumonia.

Cross-species amplification of microsatellite markers in Mycteria leucocephala Pennant 1769: molted feathers as successful DNA source.

DNA from molted feathers is being increasingly used for genetic studies on birds. However, the DNA obtained from such non-invasive sources is often not of enough quantity and quality for isolation of new microsatellite markers. The present study examined the potential of shed feathers of near threatened Painted Stork as a source of its DNA for cross-species amplification of microsatellites. Thirty-one shed feathers of varying conditions ('good' and 'deteriorated') and sizes ('large', 'intermediate' and 'small') collected in a north Indian population were used to isolate DNA by a standard isopropanol method and 11 microsatellite markers already developed in the Wood Stork were screened for amplification. Nine plucked feathers from two dead Painted Storks were also used to compare the DNA yield and amplification success. The DNA yield of feathers varied significantly in relation to the calamus size and condition. Among molted feathers, 'good' and 'large' samples provided more DNA than 'deteriorated' and 'small' ones, respectively. 'Large' plucked feathers yielded more DNA than 'large' molted feathers. DNA was almost degraded in all the samples and ratio of absorbance at 260/280 nm varied from 1.0 to 1.8, indicating impurity in many samples. Independent of DNA yields, all microsatellites were cross-amplified in all kinds of feathers, with > 80% success in different feather categories. It is concluded that the shed feathers can be successfully used to isolate DNA in the Painted Stork and for cross-species amplification of microsatellites.