Propensities of oxalic, citric, succinic, and maleic acids for the aqueous solution/vapour interface: Surface tension measurements and molecular dynamics simulations

Mahiuddin, Sekh; Minofar, Babak; Borah, Jayanta M.; Das, Manash R.; Jungwirth, Pavel

doi:10.1016/j.cplett.2008.07.085

Cited by 35 publications

(28 citation statements)

References 33 publications

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“…At boiling temperatures, Sarafraz [204] correlated surface tensions with compositions of citric acid solutions. Since multicomponent aerosol particles in the moist atmosphere (citric acid is one of them) significantly affect the surface tension of cloud droplets, in a number of metrological studies surface tensions of citric acid solutions were also reported [51,56,205]. All available surface tensions of citric acid aqueous solutions are presented in Table 2.23.…”

Section: Surface Tension Of Aqueous Solutions Of Citric Acidmentioning

confidence: 96%

Properties of Citric Acid and Its Solutions

Apelblat

2014

Citric Acid

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Section: Surface Tension Of Aqueous Solutions Of Citric Acidmentioning

confidence: 96%

Properties of Citric Acid and Its Solutions

Apelblat

2014

Citric Acid

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“…In this context, extensive experimental investigations into dicarboxylic acids have been reported in the past few years, where particular focus has been on measuring their saturation vapor pressures, surface tensions, densities (as both pure compounds as well as aqueous solutions) and liquid phase activities in sub-saturated aqueous solutions. [4][5][6][7] An issue of high atmospheric relevance is the surface to bulk partitioning of surface active compounds and their ability to alter the surface tension. [8][9][10] As they accumulate in the narrow region, where the transition between bulk liquid and the vapor phase takes place, surface active compounds may modify properties of the surface region.…”

Section: Introductionmentioning

confidence: 99%

Succinic acid in aqueous solution: connecting microscopic surface composition and macroscopic surface tension

Werner

Julin

Dalirian

et al. 2014

Phys. Chem. Chem. Phys.

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PostprintThis is the accepted version of a paper published in Physical Chemistry, Chemical Physics -PCCP. This paper has been peer-reviewed but does not include the final publisher proof-corrections or journal pagination.Citation for the original published paper (version of record):Werner, J., Julin, J., Dalirian, M., Prisle, N., Ohrwall, G. et al. (2014) Succinic acid in aqueous solution: connecting microscopic surface composition and macroscopic surface tension. The water-vapor interface of aqueous solutions of succinic acid, where pH value and bulk concentration were varied, has been studied using surface sensitive X-ray photoelectron spectroscopy (XPS) and molecular dynamics (MD) simulations. It was found that succinic acid has a considerably higher propensity to reside in the aqueous surface region than its deprotonated form, which is effectively depleted from the surface due to the two strongly hydrated carboxylate groups. From both XPS experiments and MD simulations a strongly increased concentration of the acid form in the surface region compared to the bulk concentration was found and quantified. Detailed analysis of the surface of succinic acid solutions at different bulk concentrations led to the conclusion that succinic acid saturates the aqueous surface at high bulk concentrations. With the aid of MD simulations the thickness of the surface layer could be estimated, which enabled the quantification of surface concentration of succinic acid as multiple of the known bulk concentration. The obtained enrichment factors were successfully used to model surface tension of these binary aqueous solutions using two different models that account for surface enrichment. This underlines the close correlation of increased concentration at the surface relative to the bulk and reduced surface tension of aqueous solutions of succinic acid. The results of this study shed light on the microscopic origin of surface tension, a macroscopic property. Furthermore, the impact of the results from this study on atmospheric modeling is discussed.

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“…Simulations of molecules interacting with the vapour/liquid interface of water have been performed for a variety of molecular species, (Pohorille and Benjamin, 1991;Matsumoto et al, 1993;Pohorille and Benjamin, 1993;Matsumoto, 1996;Sokhan and Tildesley, 1996;Tarek et al, 1996a, b;Taylor et al, 1997;Wilson and Pohorille, 1997;Benjamin, 1999;Taylor and Garrett, 1999;Dang and Feller, 2000;Shin and Abbott, 2001;Roeselova et al, 2003;Morita, 2003;Dang and Garrett, 2004;Paul and Chandra, 2004;Roeselova et al, 2004;Vacha et al, 2004;Vieceli et al, 2005;Canneaux et al, 2006;Minofar et al, 2007;Partay et al, 2007;Carignano et al, 2008;Mahiuddin et al, 2008;Morita and Garrett, 2008;Miller et al, 2009;Patel et al, 2009;Sun et al, 2009) including hydrophilic species such as ethanol, acids including oxalic and citric, amphiphilic molecules such as peptides, hydrophobic species such as oxygen and nitrogen, and radical species such as OH and HO 2 . The condensation of water on aqueous droplets is a special case of molecular uptake, but for molecular simulations, which treat all molecules as distinguishable, the methods used are the same as for other molecular species.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

An overview of current issues in the uptake of atmospheric trace gases by aerosols and clouds

et al. 2010

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Abstract.A workshop was held in the framework of the ACCENT (Atmospheric Composition Change -a European Network) Joint Research Programme on "Aerosols" and the Programme on "Access to Laboratory Data". The aim of the workshop was to hold "Gordon Conference" type discussion covering accommodation and reactive uptake of water vapour and trace pollutant gases on condensed phase atmospheric materials. The scope was to review and define the current state of knowledge of accommodation coefficients for water vapour on water droplet and ice surfaces, and uptake of trace gas species on a variety of different surfaces characteristic of the atmospheric condensed phase particulate matter and cloud droplets. Twenty-six scientists participated in this Correspondence to: C. E. Kolb (kolb@aerodyne.com) meeting through presentations, discussions and the development of a consensus review.In this review we present an analysis of the state of knowledge on the thermal and mass accommodation coefficient for water vapour on aqueous droplets and ice and a survey of current state-of the-art of reactive uptake of trace gases on a range of liquid and solid atmospheric droplets and particles. The review recommends consistent definitions of the various parameters that are needed for quantitative representation of the range of gas/condensed surface kinetic processes important for the atmosphere and identifies topics that require additional research.

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Propensities of oxalic, citric, succinic, and maleic acids for the aqueous solution/vapour interface: Surface tension measurements and molecular dynamics simulations

Cited by 35 publications

References 33 publications

Properties of Citric Acid and Its Solutions

Properties of Citric Acid and Its Solutions

Succinic acid in aqueous solution: connecting microscopic surface composition and macroscopic surface tension

An overview of current issues in the uptake of atmospheric trace gases by aerosols and clouds

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