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Experimental and molecular dynamics study of the ionic conductivity in aqueous LiCl electrolytes
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2019 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 729, p. 6-10Article in journal (Refereed) Published
Abstract [en]

Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in this system. Ionic conductivities were reported at both 20 degrees C and 50 degrees C from experiments and compared to results from molecular dynamics simulations. The main finding of this work is that transference numbers of Li+ and Cl- become comparable at high concentration. This phenomenon is independent of the force fields employed in the simulation and may be resulted from the ion-specific concentration dependence of mobility.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2019. Vol. 729, p. 6-10
Keywords [en]
Electrolyte solution, Ionic conductivity, Molecular dynamics, Force fields, Debye-Onsager theory
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-387713DOI: 10.1016/j.cplett.2019.05.004ISI: 000470666900002OAI: oai:DiVA.org:uu-387713DiVA, id: diva2:1331096
Funder
eSSENCE - An eScience CollaborationAvailable from: 2019-06-26 Created: 2019-06-26 Last updated: 2019-06-26Bibliographically approved

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Zhang, Chao

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