The opposing effect of butanol and butyric acid on the abundance of bromide and iodide at the aqueous solution–air interface

Abstract

The alcohol increases the halide ion density, while the acid decreases it, which is important for halide oxidation in the environment.

Impact of Tetrabutylammonium on the Oxidation of Bromide by Ozone

“…This shift may be due to different surface potentials, and a similar effect was observed for different solutions in our previous work. 33 The substantial photoemission intensity from gas phase water is related to the fact that the beam width of 60 μm is larger than the liquid filament diameter of 25 μm, so that photoelectrons from excitations in the gas phase surrounding the liquid are also collected. The Br 3d spectrum ( Figure 1 b) exhibits a double-peak structure due to spin–orbit splitting into 3d 5/2 and 3d 3/2 .…”

“…Parallel liquid jet XPS revealed that bromide became depleted by around 30% within the probe depth of the experiment of around 1 nm. In 2019, Lee et al 33 found an opposing effect of butanol and butyric acid on the abundance of bromide and iodide at the liquid–vapor interface. In comparison to the pure aqueous halide solution, 1-butanol increased the interfacial density of bromide by 25%, while butyric acid reduced it by 40%, respectively, which is probably controlled by a subtle interplay of electrostatic, dipole, and hydrogen bonding interactions.…”

A kinetic model for ozone uptake by solutions and aqueous particles containing I−and Br−, including seawater and sea-salt aerosol

“…108 Similarly, another XPS study 139 found that the I -/K + ratio at the surface of a 7 M KI solution was repressed by about 50% when a tert-butanol/water mole ratio of 0.06 was used. Recently, Lee et al 140 found that the presence of butyric acid represses the surficial concentrations of Brand I -, 1, 47 but the presence of 1-butanol increases them. As the net effect produced by Cland organics is difficult to predict with available data, it will be assumed that [I -] surf and [Br -] surf in seawater and sea-salt aerosol do not change with respect to pure salt solutions.…”

“…66,121 The effects of organics on these concentrations have been studied using X-ray photoelectron spectroscopic (XPS) in several studies. 108,139,140 One of them reported that bromide was suppressed at the surface by 30% in the presence of 2.5 M citric acid in a 0.1 M NaBr solution. 108 Similarly, another XPS study 139 found that the I -/K + ratio at the surface of a 7 M KI solution was repressed by about 50% when a tert-butanol/water mole ratio of 0.06 was used.…”

Supplementary material to "Fragmentation inside PTR-based mass spectrometers limits the detection of ROOR and ROOH peroxides"

“…It is also worth noting that both the OPLS-AA parameters, and the nitrogen parameters, were derived for simulations of molecules in aqueous environments and liquid nitrogen, respectively, and so it is worth considering whether they can be applied to a gas phase simulation. Recent work has shown that simulations of protein ions in the gas phase are more or less accurate using parameter sets designed for solvated biomolecules, and rather large reductions in the partial charges are needed to cause appreciable effects (Lee et al, 2019). As far as the nitrogen model is concerned, it has been used previously for simulations of gas phase nitrogen and has been shown to perform well (Lee and Kim, 2014;Wang et al, 2020).…”