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Small molecule solvation changes due to the presence of salt are governed by the cost of solvent cavity formation and dispersion
We are interested in the free energies of transferring nonpolar solutes into aqueous NaCl solutions with salt concentrations upwards of 2 M, the Hofmeister regime. We use the semi-explicit assembly (SEA) computational model to represent these electrolyte solutions. We find good agreement with experi...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4241710/ https://ncbi.nlm.nih.gov/pubmed/25494789 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4900890 |
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