The transport of anionic drinking water contaminants (fluoride, chloride, nitrate and nitrite) through narrow pores ranging in effective radius from 2.5 to 6.5 Å was systematically evaluated using molecular dynamics simulations to elucidate the magnitude and origin of energetic barriers encountered in nanofiltration. Free energy profiles for ion transport through the pores show that energy barriers depend on pore size and ion properties and that there are three key regimes that affect transport. The first is where the ion can fit in the pore with its full inner hydration shell, the second is where the pore size is between the bare ion and hydrated radius, and the third is where the ion size approaches that of the pore. Energy barriers in the first regime are relatively small and due to rearrangement of the inner hydration shell and/or displacement of further hydration shells. Energy barriers in the second regime are due to partial dehydration and are larger than barriers seen in the first regime. In the third regime, the pore becomes too small for bare ions to fit regardless of hydration and thus energy barriers are very high. In the second regime where partial dehydration controls transport, the trend in the slopes of the change in energy barrier with pore size corresponds to the hydration strength of the anions.

Chronic exposure to groundwater containing elevated concentrations of geogenic contaminants such as arsenic (As) and uranium (U) can lead to detrimental health impacts. In this study, we have undertaken a groundwater survey of representative sites across all districts of the State of Bihar, in the Middle Gangetic Plain of north-eastern India. The aim is to characterize the inorganic major and trace element aqueous geochemistry in groundwater sources widely used for drinking in Bihar, with a particular focus on the spatial distribution and associated geochemical controls on groundwater As and U. Concentrations of As and U are highly heterogeneous across Bihar, exceeding (provisional) guideline values in ~16% and 7% of samples (n = 273), respectively. The strongly inverse correlation between As and U is consistent with the contrasting redox controls on As and U mobility. High As is associated with Fe, Mn, lower Eh and is depth-dependent; in contrast, high U is associated with HCO₃⁻, NO₃⁻ and higher Eh. The improved understanding of the distribution and geochemical controls on As and U in Bihar has important implications on remediation priorities and selection, and may contribute to informing further monitoring and/or representative characterization efforts in Bihar and elsewhere in India.