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Ion pairing in model electrolytes: A study via three-particle correlation functions

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Holm,  Christian
MPI for Polymer Research, Max Planck Society;

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Citation

Jimenez-Angeles, F., Messina, R., Holm, C., & Lozada-Cassou, M. (2003). Ion pairing in model electrolytes: A study via three-particle correlation functions. The Journal of Chemical Physics, 119(9), 4842-4856. doi:10.1063/1.1596912.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-6176-5
Abstract
A novel integral equations approach is applied for studying ion pairing in the restricted primitive model electrolyte, i.e., the three-point extension (TPE) to the Ornstein-Zernike integral equations. In the TPE approach, the three-particle correlation functions g[3](r1,r2,r3) are obtained. The TPE results are compared to molecular dynamics (MD) simulations and other theories. Good agreement between TPE and MD is observed for a wide range of parameters, particularly where standard integral equations theories fail, i.e., low salt concentration and high ionic valence. Our results support the formation of ion pairs and aligned ion complexes. (C) 2003 American Institute of Physics.