Molecular Dynamics Simulations of CsCl in Water
Salt is a common substance of which the structure has been investigated in this study. Molecular dynamics simulations has been performed of a solution of Caesium Chloride in water for four different concentrations. Radial distribution functions show a change in the structure of oxygen-oxygen with in...
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| Format: | Others |
| Language: | English |
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Uppsala universitet, Molekyl- och kondenserade materiens fysik
2017
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-382908 |
| Summary: | Salt is a common substance of which the structure has been investigated in this study. Molecular dynamics simulations has been performed of a solution of Caesium Chloride in water for four different concentrations. Radial distribution functions show a change in the structure of oxygen-oxygen with increasing concentration, especially for the second solvent shell. Contributions of the ions increases the separation between the water molecules and a long range peak of approximately 0.9 nm appears for higher concentrations. The results can be compared with experimental results performed at Swedish University of Agricultural Sciences. These distances are much longer (around 3.4 Å) and shows signs of cluster formation. |
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