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Ion pairing in molecular simulations of aqueous alkali halide solutions
Using classical molecular dynamics simulations, we study ion-ion interactions in water. We study the potentials of mean force (PMF) for the full set of alkali halide ion pairs, and in each case, we test different parameter sets for modeling both the water and the ions. Altogether, we compared 300 di...
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| Main Authors: | , , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2009
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2698044/ https://ncbi.nlm.nih.gov/pubmed/19206510 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp809782z |
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