The crystallization transitions and physical stability of model aqueous alkali halide solutions are investigated. A second-order density functional theory is developed for molecules of general symmetry, and is applied to the crystallization of anhydrous alkali halides, ice Ih, sodium chloride dihydrate, and lithium iodide trihydrate from the appropriate solutions. Thermodynamic stability theory is clarified and then applied, using Kirkwood-Buff methods, to ionic solutions and a simple binary liquid mixture. The liquid correlation functions are obtained for two liquid models. In the first, ions are modelled as charged hard spheres, and the solvent as a polarizable multipolar hard sphere. The second is similar but involves a modificat...
Alkali halide (100) crystal surfaces are anomalous, being very poorly wetted by their own melt at th...
<p>In this work, the ionic solvation and association behaviours in the LiCl aqueous solution were in...
A longstanding goal of computational chemistry is to predict the state of materials in all phases wi...
The crystallization transitions and physical stability of model aqueous alkali halide solutions are...
We used three sets of individual interaction potentials for alkali and halide ions. The first was th...
The process of crystal nucleation, despite being so fundamental and ubiquitous in industrial and nat...
This paper presents a broad theoretical and simulation study of the high-temperature behavior of cry...
In the past, studies of electrolyte solutions have generally treated the solvent only as a dielectri...
The lithium halide salts may at first appear to be simple chemical systems. However, previous resear...
This article may be downloaded for personal use only. Any other use requires prior permission of the...
The current state-of-the-art force fields (FFs) for Na+ and Cl−ions are not capable of simultaneousl...
Systems of crystalline ionic solutions containing impurity cations and associated compensation defec...
Through density consideration it is shown that the alkali halides go over into a liquid form which i...
We evaluate the ability of selected classical molecular models to describe the thermodynamic and str...
Alkali (Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup>, and Cs<sup>+</sup>) and halid...
Alkali halide (100) crystal surfaces are anomalous, being very poorly wetted by their own melt at th...
<p>In this work, the ionic solvation and association behaviours in the LiCl aqueous solution were in...
A longstanding goal of computational chemistry is to predict the state of materials in all phases wi...
The crystallization transitions and physical stability of model aqueous alkali halide solutions are...
We used three sets of individual interaction potentials for alkali and halide ions. The first was th...
The process of crystal nucleation, despite being so fundamental and ubiquitous in industrial and nat...
This paper presents a broad theoretical and simulation study of the high-temperature behavior of cry...
In the past, studies of electrolyte solutions have generally treated the solvent only as a dielectri...
The lithium halide salts may at first appear to be simple chemical systems. However, previous resear...
This article may be downloaded for personal use only. Any other use requires prior permission of the...
The current state-of-the-art force fields (FFs) for Na+ and Cl−ions are not capable of simultaneousl...
Systems of crystalline ionic solutions containing impurity cations and associated compensation defec...
Through density consideration it is shown that the alkali halides go over into a liquid form which i...
We evaluate the ability of selected classical molecular models to describe the thermodynamic and str...
Alkali (Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup>, and Cs<sup>+</sup>) and halid...
Alkali halide (100) crystal surfaces are anomalous, being very poorly wetted by their own melt at th...
<p>In this work, the ionic solvation and association behaviours in the LiCl aqueous solution were in...
A longstanding goal of computational chemistry is to predict the state of materials in all phases wi...