A force field of Li, Na, K, Mg, Ca, Cl, and SO in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions.

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ID: 60084
2019
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Abstract
In this work, a force field for several ions in water is proposed. In particular, we consider the cations Li, Na, K, Mg, and Ca and the anions Cl and SO. These ions were selected as they appear in the composition of seawater, and they are also found in biological systems. The force field proposed (denoted as Madrid-2019) is nonpolarizable, and both water molecules and sulfate anions are rigid. For water, we use the TIP4P/2005 model. The main idea behind this work is to further explore the possibility of using scaled charges for describing ionic solutions. Monovalent and divalent ions are modeled using charges of 0.85 and 1.7, respectively (in electron units). The model allows a very accurate description of the densities of the solutions up to high concentrations. It also gives good predictions of viscosities up to 3 m concentrations. Calculated structural properties are also in reasonable agreement with the experiment. We have checked that no crystallization occurred in the simulations at concentrations similar to the solubility limit. A test for ternary mixtures shows that the force field provides excellent performance at an affordable computer cost. In summary, the use of scaled charges, which could be regarded as an effective and simple way of accounting for polarization (at least to a certain extend), improves the overall description of ionic systems in water. However, for purely ionic systems, scaled charges will not adequately describe neither the solid nor the melt.
Reference Key
zeron2019athe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Zeron, I M;Abascal, J L F;Vega, C;
Journal The Journal of Chemical Physics
Year 2019
DOI
10.1063/1.5121392
URL
Keywords
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