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Molecular Dynamic Simulation of the Structure of Solvation Shells of Na+ and K+ in N,N-dimethylformamide at Various Temperatures

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Abstract

A new model potential of ion–DMF interaction is constructed based on quantum-mechanical calculations of the energy of Na+ and K+ interaction with N,N-dimethylformamide (DMF). Molecular dynamics simulation of Na+ and K+ has been carried out in liquid DMF at 233, 298, and 318 K. The solvation shells of the ions are constructed by analyzing the radial distribution functions and the coordination numbers of the ions.

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Authors and Affiliations

  1. Institute of Solution Chemistry, Russian Academy of Sciences, Russia

    Yu. P. Pukhovskii, D. V. Sakharov & L. P. Safonova

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  1. Yu. P. Pukhovskii
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  2. D. V. Sakharov
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  3. L. P. Safonova
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Pukhovskii, Y.P., Sakharov, D.V. & Safonova, L.P. Molecular Dynamic Simulation of the Structure of Solvation Shells of Na+ and K+ in N,N-dimethylformamide at Various Temperatures. Journal of Structural Chemistry 43, 284–292 (2002). https://doi.org/10.1023/A:1019652508436

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