Orchestration of ferro- and anti-ferromagnetic ordering in gold nanoclusters.

The unpaired electron in the gold clusters (Aun, n = no. of Au atoms) with an odd number of total electrons is solely responsible for the magnetic properties in the small-sized Au nano-clusters. However, no such unpaired electron is available due to pairing in the even number of atom gold clusters and behaving as a diamagnetic entity similar to bulk gold. In this work, we unveiled the spin-density distribution of odd Aun clusters with n = 1 to 19 that reveals that a single unpaired electron gets distributed non-uniformly among all Au-atoms depending on the cluster size and morphology. The delocalization of the unpaired electron leads to the spin dilution approaching a value of ∼1/n spin moments on each atom for the higher clusters. Interestingly, small odd-numbered gold clusters possess spin-magnetic moments similar to the delocalized spin moments as of organic radicals. Can cooperative magnetic properties be obtained by coupling these individual magnetic gold nanoparticles? In this work, by applying state-of-the-art computational methodologies, we have demonstrated ferromagnetic or anti-ferromagnetic couplings between such magnetic nanoclusters upon designing suitable organic spacers. These findings will open up a new avenue of nanoscale magnetic materials combining organic spacers and odd-electron nano-clusters.

Variability of groundwater fluoride and its proportionate risk quantification via Monte Carlo simulation in rural and urban areas of Agra district, India.

This study quantifies the groundwater fluoride contamination and assesses associated health risks in fluoride-prone areas of the city of Taj Mahal, Agra, India. The United States Environmental Protection Agency (USEPA) risk model and Monte Carlo Simulations were employed for the assessment. Result revealed that, among various rural and urban areas Pachgain Kheda exhibited the highest average fluoride concentration (5.20 mg/L), while Bagda showed the lowest (0.33 mg/L). Similarly, K.K. Nagar recorded 4.38 mg/L, and Dayalbagh had 1.35 mg/L. Both urban and rural areas exceeded the WHO-recommended limit of 1.5 mg/L, signifying significant public health implications. Health risk assessment indicated a notably elevated probability of non-carcinogenic risk from oral groundwater fluoride exposure in the rural Baroli Ahir block. Risk simulations highlighted that children faced the highest health risks, followed by teenagers and adults. Further, Monte Carlo simulation addressed uncertainties, emphasizing escalated risks for for children and teenagers. The Hazard Quotient (HQ) values for the 5th and 95th percentile in rural areas ranged from was 0.28-5.58 for children, 0.15-2.58 for teenager, and 0.05-0.58 for adults. In urban areas, from the range was 0.53 to 5.26 for children, 0.27 to 2.41 for teenagers, and 0.1 to 0.53 for adults. Physiological and exposure variations rendered children and teenagers more susceptible. According to the mathematical model, calculations for the non-cancerous risk of drinking water (HQ-ing), the most significant parameters in all the targeted groups of rural areas were concentration (CW) and Ingestion rate (IR). These findings hold relevance for policymakers and regulatory boards in understanding the actual impact and setting pre-remediation goals.

Spatial analysis and probabilistic risk assessment of exposure to fluoride in drinking water using GIS and Monte Carlo simulation.

Prevalence of fluorosis is a worldwide public health problem especially in many states of India. It is necessary to find out the fluoride endemic areas to adopt remedial measures to the people on the risk of fluorosis. The target goals of this research were to assess (a) the exposure of fluoride concentration; (b) probabilistic risk assessment, sensitivity analysis, and uncertainty through intake of groundwater among population of Agra City (infants, children and adults) by Crystal Ball software; and (c) spatial distribution of HQ and fluoride concentration. A total of sixty samples from standing tube wells/hand pumps were gathered from selected and identified fluoride prevalent areas in Agra City. The concentration of fluoride scrutinized was obtained to be ranging from 1.32 to 4.60 mg/L with mean value of 2.36 in Agra City, and more than 91% of samples investigated surpassed the allowable level set for fluoride concentration in potable water 1.5 mg/L, although 9% of the samples were well within the drinking water guidelines (0.5-1.5 mg/L). The hazard quotient (HQ) was obtained to an enormous difference in the exposure dose in infants (1.66-3.91), children (1.87-4.4), and adults (0.92-2.16), correspondingly. The non-carcinogenic HQ values in the group of infants, children, and more than 90% of adults were higher than those of the safety level (i.e., HQ >1). Consequently, the non-carcinogenic risks (HQ level) of fluoride vary from the most to the least: children, infant, and adults, respectively. With 87.41% certainty, the results indicated that the HQ values are between 1 and 3.42. So, infant is the most vulnerable group to fluoride consumption in study area. Uncertainty analysis results indicated that the children group's HQ level was between 1 and 1.90 with 38.48% certainty. To avoid further worsening of the situation as far as health is concerned, remedial actions like alternate sources of water supply and appropriate treatment of water need to be adopted besides required medical attention to affected people.