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Issue 23, 2011
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A molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water

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Abstract

Experimental ionic conductivity of different alkali ions in water shows markedly different dependences on pressure. Existing theories such as that of Hubbard–Onsager are unable to explain these dependences on pressure of the ionic conductivity for all ions. We report molecular dynamics investigation of potassium chloride solution at low dilution in water at several pressures between 1 bar and 2 kbar. Two different potential models have been employed. One of the models successfully reproduces the experimentally observed trend in ionic conductivity of K+ ions in water over the 0.001–2 kbar range. We also propose a theoretical explanation, albeit at a qualitative level, to account for the dependence of ionic conductivity on pressure in terms of the previously studied Levitation Effect. It also provides a microscopic picture in terms of the pore network in liquid water.

Graphical abstract: A molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water

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Publication details

The article was received on 05 Jan 2011, accepted on 03 May 2011 and first published on 18 May 2011


Article type: Communication
DOI: 10.1039/C1CP00026H
Phys. Chem. Chem. Phys., 2011,13, 10877-10884

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    A molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water

    S. R. Varanasi, P. Kumar, M. Masia, P. Demontis, G. B. Suffritti and S. Yashonath, Phys. Chem. Chem. Phys., 2011, 13, 10877
    DOI: 10.1039/C1CP00026H

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