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

Varanasi, Srinivasa R and Kumar, Parveen and Masia, Marco and Demontis, P and Suffritti, GB and Yashonath, S (2011) A molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water. In: PCCP: Physical Chemistry Chemical Physics, 13 (23). pp. 10877-10884.

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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.

Item Type:	Journal Article
Publication:	PCCP: Physical Chemistry Chemical Physics
Publisher:	Royal Society of Chemistry
Additional Information:	Copyright of this article belongs to Royal Society of Chemistry.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	22 Jun 2011 08:40
Last Modified:	22 Jun 2011 08:40
URI:	http://eprints.iisc.ac.in/id/eprint/38401

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