Interfacial and bulk properties of concentrated solutions of ammonium nitrate

Mosallanejad, Sara; Oluwoye, Ibukun; Altarawneh, Mohammednoor; Gore, Jeff; Dlugogorski, Bogdan Z.

doi:10.1039/d0cp04874g

Cited by 11 publications

(11 citation statements)

References 99 publications

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“…Estimates of the ratio of the ion signals, based on density profiles obtained from MD simulations for the case of a 2.5 m (mol/kg, corresponding to ≈2.25 M, calculated using the density obtained with the OPLS/ECC model from ref and EAL:s of 1.0 and 1.5 nm (similar to experimentally determined values around 100 eV kinetic energy) are also included in Figure (details regarding the derivation of this estimate can be found in the Supporting Information material, section 3). As can be seen, for small takeoff angles the measured ratio deviates substantially from that estimated by this model.…”

Section: Resultsmentioning

confidence: 99%

Aqueous Ammonium Nitrate Investigated Using Photoelectron Spectroscopy of Cylindrical and Flat Liquid Jets

Gallo,

Michailoudi,

Valerio

et al. 2024

J. Phys. Chem. B

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Ammonium nitrate in aqueous solution was investigated with synchrotron radiation based photoelectron spectroscopy using two types of liquid jet nozzles. Electron emission from a cylindrical microjet of aqueous ammonium nitrate solution was measured at two different angles relative to the horizontal polarization of the incident synchrotron radiation, 90°a nd 54.7°(the "magic angle"), for a range of photon energies (470−530 eV). We obtained β parameter values as a function of photon energy, based on a normalization procedure relying on simulations of background intensity with the SESSA (Simulation of Electron Spectra for Surface Analysis) package. The β values are similar to literature data for O 1s ionization of liquid water, and the β value of N 1s from NH 4 + is higher than that for NO 3 − , by ≈0.1. The measurements also show that the photoelectron signal from NO 3 − exhibits a photon energy dependent cross section variation not observed in NH 4 + . Additional measurements using a flat jet nozzle found that the ammonium and nitrate peak area ratio was unaffected by changes in the takeoff angle, indicating a similar distribution of both ammonium and nitrate in the surface region.

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Section: Resultsmentioning

confidence: 99%

Aqueous Ammonium Nitrate Investigated Using Photoelectron Spectroscopy of Cylindrical and Flat Liquid Jets

Gallo,

Michailoudi,

Valerio

et al. 2024

J. Phys. Chem. B

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“…We utilized the optimized liquid simulation potential force field to describe the behavior of silane molecules, sulfate, and nitrate in the solution. − To supplement the force field parameters of the silane molecules, we drew upon potential energy calculations reported in the literature on surface functionalization using silane coupling agents. Additionally, we added force field parameters of nitrate based on a study by Mosallanejad et al on the interfacial and bulk properties in concentrated solutions of ammonium nitrate. For the C–S–H matrix model, we employed the all-atom model of the C–S–H force field, which is widely regarded as highly reliable in the field of cement hydration products.…”

Section: Methodsmentioning

confidence: 99%

Acid Radical Tolerance of Silane Coatings on Calcium Silicate Hydrate Surfaces in Aggressive Environments: The Role of Nitrate/Sulfate Ratio

Jiang

Wang

et al. 2023

Langmuir

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Silane is known as an effective coating for enhancing the resistance of concrete to harmful acids and radicals that are usually produced by the metabolism of microorganisms. However, the mechanism of silane protection is still unclear due to its nanoscale attributes. Here, the protective behavior of silane on the calcium silicate hydrate (C–S–H) surface is examined under the attack environment of nitrate/sulfate ions using molecular dynamics simulations. The findings revealed that silane coating improved the resistance of C–S–H to nitrate/sulfate ions. This resistance is considered the origin of silane protection against harmful ion attacks. Further research on the details of molecular structures suggests that the interaction between the oxygen in the silane molecule and the calcium in C–S–H, which can prevent the coordination of sulfate and nitrate to calcium on the C–S–H surface, is the cause of the silane molecules’ strong adsorption. These results are also proved in terms of free energy, which found that the adsorption free energy on the C–S–H surface followed the order silane > sulfate > nitrate. This research confirms the excellent protection performance of silane on the nanoscale. The revealed mechanism can be further used to help the development of high-performance composite coatings.

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“…To mimic a carbon-based UFP with a hydrophobic core, the optimized geometry and force field parameters of C 60 molecule was taken from the literature. 29 The choice of the force field parameters for ions was based on the literature 30 and our own validations with respect to free energy of solvation for the ions. The free energy of solvation for NO 3 − ion was computed to be −326.70 ± 0.13 kJ/mol (cf.…”

Section: Methodsmentioning

confidence: 99%

Early Aggregation Kinetics of Alzheimer’s Aβ_16–21 in the Presence of Ultrafine Fullerene Particles and Ammonium Nitrate

Kaumbekova

Shah

2021

ACS Chem. Health Saf.

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One of the environmental health and safety concerns is the toxicological impact of ultrafine particles (UFPs) and secondary inorganic ions on human health, particularly on the development of neurodegenerative diseases. According to recent research studies, UFPs can be absorbed to human blood and have a toxicological effect on human organs. Due to their small particle size, UFPs can translocate to the human brain and contribute to the progression of neurodegenerative diseases. In this work, a molecular dynamics study was performed to investigate the impact of carbon-based UFP, mimicked by fullerene C 60 molecule, on the aggregation of amyloid β (Aβ) peptides, which is related to the progression of Alzheimer's disease. Moreover, the synergistic effect of the UFP and environmental pollutants was analyzed at various concentrations of the ions found in the environmental realm. In particular, the effect of C 60 on the aggregation kinetics of eight Aβ 16−21 peptides, the segment of Aβ peptide, was studied in the presence of NH 4 NO 3 by varying the salt concentrations from 50 to 150 mM. Overall, the results showed the formation of large amounts of β-sheets in the systems with a slow initial rate of the aggregation of Aβ 16−21 peptide octamer. In the absence of the UFP, the slowest initial rate of the aggregation of Aβ 16−21 peptide octamer was observed at 50 mM salt concentration, while, in the presence of C 60 , the slowest aggregation kinetics of Aβ 16−21 peptides was observed at 150 mM salt concentration. Moreover, in general, the presence of carbon-based UFP reduced the interpeptide interactions and decreased the initial rate of the aggregation of peptides due to the binding of peptides to C 60 .

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Interfacial and bulk properties of concentrated solutions of ammonium nitrate

Abstract: Predictions of surface tension of concentrated solutions of ammonium nitrate from first principles yield data suitable for industrial applications.

Cited by 11 publications

References 99 publications

Aqueous Ammonium Nitrate Investigated Using Photoelectron Spectroscopy of Cylindrical and Flat Liquid Jets

Aqueous Ammonium Nitrate Investigated Using Photoelectron Spectroscopy of Cylindrical and Flat Liquid Jets

Acid Radical Tolerance of Silane Coatings on Calcium Silicate Hydrate Surfaces in Aggressive Environments: The Role of Nitrate/Sulfate Ratio

Early Aggregation Kinetics of Alzheimer’s Aβ_16–21 in the Presence of Ultrafine Fullerene Particles and Ammonium Nitrate

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Interfacial and bulk properties of concentrated solutions of ammonium nitrate

Abstract: Predictions of surface tension of concentrated solutions of ammonium nitrate from first principles yield data suitable for industrial applications.

Cited by 11 publications

References 99 publications

Aqueous Ammonium Nitrate Investigated Using Photoelectron Spectroscopy of Cylindrical and Flat Liquid Jets

Aqueous Ammonium Nitrate Investigated Using Photoelectron Spectroscopy of Cylindrical and Flat Liquid Jets

Acid Radical Tolerance of Silane Coatings on Calcium Silicate Hydrate Surfaces in Aggressive Environments: The Role of Nitrate/Sulfate Ratio

Early Aggregation Kinetics of Alzheimer’s Aβ16–21 in the Presence of Ultrafine Fullerene Particles and Ammonium Nitrate

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Early Aggregation Kinetics of Alzheimer’s Aβ_16–21 in the Presence of Ultrafine Fullerene Particles and Ammonium Nitrate