Practical molecular thermodynamics for greener solution chemistry

2017 ◽  
Vol 19 (1) ◽  
pp. 68-75 ◽  
Author(s):  
Steven Abbott ◽  
Jonathan J. Booth ◽  
Seishi Shimizu
Keyword(s):  
Solution Chemistry ◽  
Molecular Thermodynamics

To enhance solubility using greener chemistry we should harness sound principles of molecular-based thermodynamics.

Solution chemistry effects on the solvation shell of metal ions

2020 ◽  
Author(s):  
Xiangwen Wang ◽  
Dimitrios Toroz ◽  
Seonmyeong Kim ◽  
Simon Clegg ◽  
Gun-Sik Park ◽  
...  
Keyword(s):  
Metal Ions ◽  
Pure Water ◽  
Solvation Shell ◽  
Solution Chemistry ◽  
Chemical Characteristics ◽  
Velocity Autocorrelation Function ◽  
Ionic Solvation ◽  
General Terms ◽  
Alkaline Earth Metal Ions ◽  
Wide Range

<div> <p>As natural aqueous solutions are far from being pure water, being rich in ions, the properties of solvated ions are of relevance for a wide range of systems, including biological and geochemical environments. We conducted ab initio and classical MD simulations of the alkaline earth metal ions Mg<sup>2+</sup> and Ca<sup>2+</sup> and of the alkali metal ions Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup> and Cs<sup>+</sup> in pure water and electrolyte solutions containing the counterions Cl<sup>–</sup> and SO<sub>4</sub><sup>2–</sup>. Through a detailed analysis of these simulations, this study reports on the effect of solution chemistry (composition and concentration of the solution) to the ion–water structural properties and interaction strength, and to the dynamics, hydrogen bond network, and low-frequency dynamics of the ionic solvation shell. Except for the ion–water radial distribution function, which is weakly dependent on the counter-ions and concentrations, we found that all other properties can be significantly influenced by the chemical characteristics of the solution. Calculation of the velocity autocorrelation function of magnesium ions, for example, shows that chlorine ions located in the second coordination shell of Mg<sup>2+</sup> weaken the Mg(H<sub>2</sub>O)<sub>6</sub><sup>2+</sup> hydration ‘cage’ of the cation. The result reported in this study suggest that ionic solvation shell can be significantly influenced by the interactions between other ions present in solution ions, especially those of opposite charge. In more general terms, the chemical characteristics of the solution, including the balance between ion-solvent and ion-ion interactions, could result in significant differences in behavior and function of the ionic solvation shell.</p> </div>

Roles of solution chemistry and reagent–reagent interaction on carboxymethylcellulose adsorption onto graphite and implications on its floatability

2021 ◽  
Vol 167 ◽  
pp. 106873
Author(s):  
Stephen Kayombo Solongo ◽  
Allan Gomez-Flores ◽  
Sadia Ilyas ◽  
Hyunjung Kim
Keyword(s):  
Solution Chemistry

Effects of solution chemistry and humic acid on the transport of polystyrene microplastics in manganese oxides coated sand

2021 ◽  
Vol 413 ◽  
pp. 125410
Author(s):  
Miaomiao Tan ◽  
Longfei Liu ◽  
Minggu Zhang ◽  
Yanli Liu ◽  
Chengliang Li
Keyword(s):  
Humic Acid ◽  
Manganese Oxides ◽  
Solution Chemistry ◽  
Coated Sand

Solution Chemistry of Surfactants

1980 ◽  
Vol 127 (6) ◽  
pp. 239C-240C ◽  
Author(s):  
K. L. Mittal ◽  
T. A. Roth
Keyword(s):  
Solution Chemistry

Surface fabrication of oxides via solution chemistry

2008 ◽  
Vol 310 (7-9) ◽  
pp. 1708-1712 ◽  
Author(s):  
Chenglin Yan ◽  
Congting Sun ◽  
Yong Shi ◽  
Dongfeng Xue
Keyword(s):  
Solution Chemistry ◽  
Surface Fabrication
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