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Topology (for gromacs) files for the Madrid-2019 (extended) and the Madrid-Transport electrolyte models with the TIP4P/2005 water model

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Zenodo2026-02-18 更新2026-05-26 收录
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These are topology files to run classical simulations with scaled-charge models. The scaling of the charge is a mean field approximation (since there are no electrons) to emulete the effect of certain charge being transfered between ions and water in the solutions. The Madrid 2019 [J. Chem. Pys. 151, 134505 (2019)] and its extension [J. Chem. Pys. 156, 044505 (2022)] assigns a formal charge of 0.85e to ions (the scaling is proportional for divalent ions). These two models cover all the alkaline and alkaline earth metals for all the halides. It reproduces the density and ion-water experimental distances. The prediction of the freezing point change in solution is also quite good up to the eutectic [J. Chem. Pys. 156, 154502 (2022)]. Furthermore, the temperature of maximum density is well captured by the model, which is an intrincated fingerprint of the structure of the solution [J. Chem. Pys. 156, 154502 (2022)]. Alternatively, a model with formal charge of 0.75 (denoted as Madrid-Transport [J. Chem. Pys. 158, 054505 (2023)]) has also been developed reproducing the experimental densities. The main adventange of reducing the formal charge is that transport properties are improved with respect to integer charge electrolyte models.

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2026-02-18
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