Influence of Nitric Acid on Uranyl Nitrate Association in Aqueous Solutions: A Molecular Dynamics Simulation Study

Ye, Xianggui; Smith, R. Bryan; Cui, Shaogang; Almeida, Valmor F. de; Khomami, Bamin

doi:10.1080/07366290903409092

Cited by 42 publications

(39 citation statements)

References 33 publications

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“…[67,68] Interestingly, chemical intuition would imply that increased interfacial tension would inhibit transport of a solute across the phase boundary, yet this is the opposite of how ionic strength is generally employed in solvent extraction strategies. There, ionic strength typically increases the migration of a solute across the phase boundary, [12][13][14] though it may do so through a variety of mechanisms (including complexation of the metal solute).…”

Section: (Nano 3 ) Aq :N-hexane Systemsmentioning

confidence: 99%

“…[12] There, changes in nitrate concentration in the aqueous phase can enhance the distribution of metal-ligand complexes through a variety of potential mechanisms. [13,14] Nitrate can act as a metal complexant, however the ionic strength of an aqueous solution can also disrupt the hydrogen bond network properties of water, which presumably carries over to the interfacial organization of water and may lead to fundamental changes in both the mesoscopic and molecular-scale interfacial organization and dynamics. [10] The first goal of this study is to understand whether the trends in the solvation environments of interfacial n-hexane, H 2 O, Na + , and Cl -, as a function of [NaNO 3 ] coincide with the changes in the interfacial tension and width for the biphasic system NaNO 3 (aq):n-hexane.…”

Section: Introductionmentioning

confidence: 99%

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Influence of aqueous ionic strength upon liquid:liquid interfacial structure and microsolvation

Ghadar

Christensen

Clark

2016

Fluid Phase Equilibria

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Ionic strength of an aqueous solution is often used to alter the efficacy of industrial processes that rely upon liquid:liquid phase boundaries (e.g. solvent extraction), however there is little understanding of how this condition may alter the properties of the phase boundary itself. The current work examines the interfacial structure and processes within the biphasic system (NaNO 3) aq :n-hexane from 0-10 M NaNO 3 at 298 K and 1 atm pressure. The extent of ion-pairing was quantified, alongside the primary solvation environments of both water and ions. Ion concentration was found to be depressed in the interfacial region relative to the bulk, and as such there is less likelihood of the formation of contact ion-pairs or ion-clusters at the interface. This in turn, leads to the interesting observation of more hydrogen bonds per water at the interface than in the bulk. At 10 M NaNO 3 enough ions are present at the interface to severely perturb the mesoscopic interfacial properties of width and tension (the latter doubling in size relative to the neat water interface with n-hexane). Chemical theories, like the Kelvin equation and its analogues for liquid:vapor interfaces, would intuit that such a large change in interfacial tension should influence the microsolvation processes of the immiscible solvents (microsolvation being the rare event where water can penetrate n-hexane and n-hexane may penetrate and be fully solvated by water). However, there is no statistical difference between the concentrations of water and n-hexane in their respective co-solvents as a function of interfacial tension in these non-ideal solutions. Based upon these data, the ability of electrolyte concentration to alter transport across the interface does not appear to be related to the perturbation imparted by the electrolyte upon the interfacial properties themselves.

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Section: (Nano 3 ) Aq :N-hexane Systemsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Influence of aqueous ionic strength upon liquid:liquid interfacial structure and microsolvation

Ghadar

Christensen

Clark

2016

Fluid Phase Equilibria

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“…It has been suggested that for uranyl nitrate to form in solution, nitrates bind to uranyl ions in solution (Ye et al ., ). There is evidence that uranium oxide, when exposed to excess nitric acid, dissolved to form uranyl nitrate (Gelatar et al ., ).…”

Section: Can Uranium and Nitrate Compounds Act As Facilitators Of Ckd?mentioning

confidence: 97%

“…There is evidence that uranium oxide, when exposed to excess nitric acid, dissolved to form uranyl nitrate (Gelatar et al ., ). Furthermore, uranyl nitrate depends on acid concentration, and the production of uranyl nitrate increases with nitric acid concentration (Ye et al ., ). Uranyl nitrate in solution is a weak acid due to the hydrolysis of uranyl ions (Tomazic et al ., ).…”

Section: Can Uranium and Nitrate Compounds Act As Facilitators Of Ckd?mentioning

confidence: 97%

Unsafe drinking water quality in remote Western Australian Aboriginal communities

Rajapakse

Rainer‐Smith

Millar

et al. 2018

Geographical Research

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Chronic kidney disease (CKD) is important in the fields of public health and health geography because of its heavy burden on the health system and high cost of treatment in its advanced stages. The causes of CKD are associated with diabetes and hypertension, but in some parts of the world, the disease occurs in the absence of these factors. Researchers identify this condition as CKD of “unknown” causes (CKDu). CKDu is a multi‐factored health problem and one suspected causal factor is contaminated drinking water. The disease occurs globally but is found in particularly high concentrations among people of certain ethnic and disadvantaged social groups living in very different locations around the world. CKD has become endemic in Western Australia where hospital admissions for Aboriginal people requiring renal dialysis or treatment for diabetes are much higher than for the general population. The possible proportions of CKDu cases among the CKD patients are unknown. This study examines the drinking water quality among communities such as these. Water chemistry analysis in these areas indicates that the nitrate and uranium content greatly exceed officially recommended levels. Most of these communities rely on raw groundwater to supply their domestic needs, and it is very likely that the people are unwittingly ingesting high levels of nitrates and uranium, probably including uranyl nitrates. Very few such remote communities have access to treated drinking water, and cost‐effective water treatment systems are required to provide potable water at the local scale.

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“…Recent work [10,11] on the simulation of interfacial molecular dynamics of uranyl nitrate led to the observation that extraction into the bulk of an organic phase containing tributylphosphate (TBP) is limited and does not reproduce the complex commonly used in empirical stoichiometry of solvent extraction for this system. The closest structure observed in the simulations was (Fig.…”

Section: Molecular Dynamics Of Solvent Extractionmentioning

confidence: 99%

Status of Safeguards and Separations Model Development at Plant and Molecular Levels

Almeida¹,

Hay²,

DePaoli³

2009

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Progress on these two Subtasks is described in the sections below, comprising the milestones M3509020106-Report on CCA framework for plant-level simulation, and M3509020107-Demonstrate parallelized version of HostDesigner. 2. SUBTASK 1: INTEGRATED PLANT-LEVEL TOOLKIT 2.1 Background An integrated reprocessing plant is envisioned as a collection of all physico-chemical processes needed to transform spent nuclear fuel into new fuel and waste forms matching the stringent specifications of the product and waste processes. While existing reprocessing technology options deliver high quality products efficiently and robustly, they do not meet the challenges of minimizing waste, effluents, proliferation risk, environmental impact, and cost. Hence here lies the opportunity for modeling and simulation to play a role in the future design of a US reprocessing plant.

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Influence of Nitric Acid on Uranyl Nitrate Association in Aqueous Solutions: A Molecular Dynamics Simulation Study

Cited by 42 publications

References 33 publications

Influence of aqueous ionic strength upon liquid:liquid interfacial structure and microsolvation

Influence of aqueous ionic strength upon liquid:liquid interfacial structure and microsolvation

Unsafe drinking water quality in remote Western Australian Aboriginal communities

Status of Safeguards and Separations Model Development at Plant and Molecular Levels

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