Understanding the microsolvation of salts in molecular clusters

Understanding the microsolvation of salts in molecular clusters. Liu, C., W. & Gao, Y., Q. International Journal of Quantum Chemistry, 115(9):541-544, 2015.

Paper abstract bibtex

The solvation of salts in water and salt–water interactions are important for understanding a large variety of chemical, biological, and atmospheric processes. In this perspective, we summarize our recent studies on the theoretical modeling of salt–water clusters. In these studies, the integrated tempering sampling method was used for structure search and density functional theory was used to optimize the low-energy configurations. The microsolvation mechanisms of three alkali–halide ion pairs in clusters are discussed. We also discuss the implications of these studies to our understanding of corresponding bulk solutions. © 2014 Wiley Periodicals, Inc.

@article{
 title = {Understanding the microsolvation of salts in molecular clusters},
 type = {article},
 year = {2015},
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 keywords = {alkali-halide ion pairs,integrated tempering sampling,microsolvation mechanisms,quantum calculation,salt-water clusters},
 pages = {541-544},
 volume = {115},
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 abstract = {The solvation of salts in water and salt–water interactions are important for understanding a large variety of chemical, biological, and atmospheric processes. In this perspective, we summarize our recent studies on the theoretical modeling of salt–water clusters. In these studies, the integrated tempering sampling method was used for structure search and density functional theory was used to optimize the low-energy configurations. The microsolvation mechanisms of three alkali–halide ion pairs in clusters are discussed. We also discuss the implications of these studies to our understanding of corresponding bulk solutions. © 2014 Wiley Periodicals, Inc.},
 bibtype = {article},
 author = {Liu, Cheng Wen and Gao, Yi Qin},
 journal = {International Journal of Quantum Chemistry},
 number = {9}
}

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