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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 45: Modeling and Simulation of Soft Matter IV

CPP 45.6: Vortrag

Donnerstag, 21. März 2024, 16:15–16:30, H 0111

Solubility of NaCl in Aqueous Solution using Kirkwood-Buff Integration — •Abhishek Chattopadhyay, Varun Mandalaparthy, and Nico F. A. van der Vegt — Department of Chemistry, Technical University Darmstadt, 64287 Darmstadt

Aqueous electrolyte solutions are ubiquitous in both chemical and biological environments. While molecular simulations are well suited to study these systems, empirical force fields for ion-ion and ion-water interactions are frequently not sufficiently accurate. The aqueous solubility of electrolytes is particularly sensitive to interactions in solution and thus a useful target in model-validation studies. In this work, we used the chemical potential route to calculate the solubility of NaCl using Kirkwood-Buff (KB) integration for the chemical potential of NaCl in the aqueous phase combined with Einstein integration for the solid phase. We consider the full charge Joung-Cheatham ion model combined with SPC/E water as our model system. The effect of ensemble and finite-size corrections applied to the radial distribution functions and KB integrals on the solubility will also be discussed. The KB integration method provides a computationally efficient and accurate route and can be used to compute salt solubility using ion forcefields developed in our research group which incorporate softer ion-water repulsion than the conventional Lennard-Jones potential[1].
[1] M. P. Bernhardt, Y. Nagata, and N. F. A. van der Vegt. J. Phys. Chem. Lett., 13(16):3712-3717, 2022.

Keywords: Ions; Molecular Dynamics; Solution Chemistry; Solubility; Kirkwood-Buff Theory