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.

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 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>

Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model

2011 ◽  
Vol 134 (19) ◽  
pp. 194115 ◽  
Author(s):  
Dong-Xia Zhao ◽  
Ling Yu ◽  
Li-Dong Gong ◽  
Cui Liu ◽  
Zhong-Zhi Yang
Keyword(s):  
Continuum Solvent Model ◽  
Charge Model ◽  
Solvent Model ◽  
Solvation Energies
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