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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, Pierfranco and Suffritti, Giuseppe Baldovino and Yashonath, Subramanian (2011) A Molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water. Physical Chemistry Chemical Physics, Vol. 13 (23), p. 10877-10884. eISSN 1463-9084. Article.

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DOI: 10.1039/c1cp00026h

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:Article
ID Code:6582
Status:Published
Refereed:Yes
Uncontrolled Keywords:Ionic conductivity, alkali ions, potassium chloride solution
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Royal Society of Chemistry
eISSN:1463-9084
Copyright Holders:© the Owner Societies 2011
Deposited On:17 Nov 2011 15:08

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