Ion Interactions with the Air–Water Interface Using a Continuum Solvent Model

2014 ◽  
Vol 118 (29) ◽  
pp. 8700-8710 ◽  
Author(s):  
Timothy T. Duignan ◽  
Drew F. Parsons ◽  
Barry W. Ninham
Keyword(s):  
Water Interface ◽  
Ion Interactions ◽  
Continuum Solvent Model ◽  
Solvent Model ◽  
Air Water Interface

scholarly journals Hydronium and hydroxide at the air–water interface with a continuum solvent model

2015 ◽  
Vol 635 ◽  
pp. 1-12 ◽  
Author(s):  
Timothy T. Duignan ◽  
Drew F. Parsons ◽  
Barry W. Ninham
Keyword(s):  
Water Interface ◽  
Continuum Solvent Model ◽  
Solvent Model ◽  
Air Water Interface

A continuum solvent model of ion–ion interactions in water

2014 ◽  
Vol 16 (40) ◽  
pp. 22014-22027 ◽  
Author(s):  
Timothy T. Duignan ◽  
Drew F. Parsons ◽  
Barry W. Ninham
Keyword(s):  
Ion Interactions ◽  
Continuum Solvent Model ◽  
Solvent Model

We present a continuum solvent model of ion–ion interactions in water that reproduces activities with only two fitted parameters.

scholarly journals Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

2020 ◽  
Author(s):  
Timothy Duignan ◽  
Xiu Song Zhao
Keyword(s):  
Activity Coefficients ◽  
Electrolyte Solutions ◽  
Ion Interactions ◽  
Continuum Solvent Model ◽  
Solvent Model ◽  
Wide Range ◽  
First Time ◽  
Osmotic Activity ◽  
Vast Range ◽  
Alkali Hydroxide

<div><div><div><p>The osmotic/activity coefficients are one of the most fundamental and important properties of electrolyte solutions. There is currently no reliable means of predicting them from first principles without relying on extensive fitting to experimental measure- ments. The alkali hydroxide aqueous electrolytes are a particularly important class of solutions due to the crucial role they play in a vast range of applications. Here, for the first time we predict the osmotic/activity coefficients of these solutions without any fitting using a previously developed continuum solvent model of ion–ion interactions with no modifications. The feasibility of making these predictions with first princi- ples molecular simulation is also assessed. This demonstrates the reliability of this continuum solvent model and provides a plausible pathway to the fast and accurate prediction of these important properties for a wide range of electrolyte solutions.</p></div></div></div>

scholarly journals Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

2020 ◽  
Author(s):  
Timothy Duignan ◽  
Xiu Song Zhao
Keyword(s):  
Activity Coefficients ◽  
Electrolyte Solutions ◽  
Ion Interactions ◽  
Continuum Solvent Model ◽  
Solvent Model ◽  
Wide Range ◽  
First Time ◽  
Osmotic Activity ◽  
Vast Range ◽  
Alkali Hydroxide

<div><div><div><p>The osmotic/activity coefficients are one of the most fundamental and important properties of electrolyte solutions. There is currently no reliable means of predicting them from first principles without relying on extensive fitting to experimental measure- ments. The alkali hydroxide aqueous electrolytes are a particularly important class of solutions due to the crucial role they play in a vast range of applications. Here, for the first time we predict the osmotic/activity coefficients of these solutions without any fitting using a previously developed continuum solvent model of ion–ion interactions with no modifications. The feasibility of making these predictions with first princi- ples molecular simulation is also assessed. This demonstrates the reliability of this continuum solvent model and provides a plausible pathway to the fast and accurate prediction of these important properties for a wide range of electrolyte solutions.</p></div></div></div>

scholarly journals Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

2021 ◽  
Author(s):  
Timothy Duignan ◽  
Xiu Song Zhao
Keyword(s):  
Activity Coefficients ◽  
Electrolyte Solutions ◽  
Ion Interactions ◽  
Continuum Solvent Model ◽  
Solvent Model ◽  
Wide Range ◽  
First Time ◽  
Osmotic Activity ◽  
Vast Range ◽  
Alkali Hydroxide

<div><div><div><p>The osmotic/activity coefficients are one of the most fundamental and important properties of electrolyte solutions. There is currently no reliable means of predicting them from first principles without relying on extensive fitting to experimental measure- ments. The alkali hydroxide aqueous electrolytes are a particularly important class of solutions due to the crucial role they play in a vast range of applications. Here, for the first time we predict the osmotic/activity coefficients of these solutions without any fitting using a previously developed continuum solvent model of ion–ion interactions with no modifications. The feasibility of making these predictions with first princi- ples molecular simulation is also assessed. This demonstrates the reliability of this continuum solvent model and provides a plausible pathway to the fast and accurate prediction of these important properties for a wide range of electrolyte solutions.</p></div></div></div>

Sampling and analysis of the air-water interface with SEM and EDS of microlayers

1989 ◽  
Vol 47 ◽  
pp. 1004-1005
Author(s):  
Randall W. Smith ◽  
John Dash
Keyword(s):  
Heavy Metals ◽  
Surface Microlayer ◽  
Surface Films ◽  
Water Interface ◽  
Physical Processes ◽  
Infrared Spectroscopic Analysis ◽  
Eds Analysis ◽  
Air Water Interface ◽  
Significant Area ◽  
Bulk Chemical

The structure of the air-water interface forms a boundary layer that involves biological ,chemical geological and physical processes in its formation. Freshwater and sea surface microlayers form at the air-water interface and include a diverse assemblage of organic matter, detritus, microorganisms, plankton and heavy metals. The sampling of microlayers and the examination of components is presently a significant area of study because of the input of anthropogenic materials and their accumulation at the air-water interface. The neustonic organisms present in this environment may be sensitive to the toxic components of these inputs. Hardy reports that over 20 different methods have been developed for sampling of microlayers, primarily for bulk chemical analysis. We report here the examination of microlayer films for the documentation of structure and composition.Baier and Gucinski reported the use of Langmuir-Blogett films obtained on germanium prisms for infrared spectroscopic analysis (IR-ATR) of components. The sampling of microlayers has been done by collecting fi1ms on glass plates and teflon drums, We found that microlayers could be collected on 11 mm glass cover slips by pulling a Langmuir-Blogett film from a surface microlayer. Comparative collections were made on methylcel1ulose filter pads. The films could be air-dried or preserved in Lugol's Iodine Several slicks or surface films were sampled in September, 1987 in Chesapeake Bay, Maryland and in August, 1988 in Sequim Bay, Washington, For glass coverslips the films were air-dried, mounted on SEM pegs, ringed with colloidal silver, and sputter coated with Au-Pd, The Langmuir-Blogett film technique maintained the structure of the microlayer intact for examination, SEM observation and EDS analysis were then used to determine organisms and relative concentrations of heavy metals, using a Link AN 10000 EDS system with an ISI SS40 SEM unit. Typical heavy microlayer films are shown in Figure 3.

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

2018 ◽  
Author(s):  
Daniel R. Moberg ◽  
Shelby C. Straight ◽  
Francesco Paesani
Keyword(s):  
Temperature Dependence ◽  
Low Frequency ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Sum Frequency Generation ◽  
Water Molecules ◽  
Water Interface ◽  
Sum Frequency ◽  
Air Water Interface ◽  
Frequency Generation

<div> <div> <div> <p>The temperature dependence of the vibrational sum-frequency generation (vSFG) spectra of the the air/water interface is investigated using many-body molecular dynamics (MB-MD) simulations performed with the MB-pol potential energy function. The total vSFG spectra calculated for different polarization combinations are then analyzed in terms of molecular auto-correlation and cross-correlation contributions. To provide molecular-level insights into interfacial hydrogen-bonding topologies, which give rise to specific spectroscopic features, the vSFG spectra are further investigated by separating contributions associated with water molecules donating 0, 1, or 2 hydrogen bonds to neighboring water molecules. This analysis suggests that the low frequency shoulder of the free OH peak which appears at ∼3600 cm−1 is primarily due to intermolecular couplings between both singly and doubly hydrogen-bonded molecules. </p> </div> </div> </div>

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