Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2118
Title: Thermal phase behavior and ion hopping in a 1,2,4-triazolium perfluorobutanesulfonate protic organic ionic plastic crystal
Authors: Mondal, Anirban
Sunda, Anurag Prakash
Balasubramanian, Sundaram
Keywords: Chemistry
Physics
Sensitized Solar-Cells
Solid-State
Molecular-Dynamics
Nonperiodic Materials
Transport-Properties
Electrolyte
Conduction
Insights
Hexafluorophosphate
Heterogeneity
Issue Date: 2016
Publisher: Royal Society of Chemistry
Citation: Mondal, A.; Sunda, A. P.; Balasubramanian, S., Thermal phase behavior and ion hopping in a 1,2,4-triazolium perfluorobutanesulfonate protic organic ionic plastic crystal. Physical Chemistry Chemical Physics 2016, 18 (3), 2047-2053 http://dx.doi.org/10.1039/c5cp05701a
Physical Chemistry Chemical Physics
18
3
Abstract: Critical aspects of thermal behavior and the electrolytic properties of solid-state Protic Organic Ionic Plastic Crystals (POIPCs) are unknown. We present molecular dynamics (MD) simulations on a perfect crystal and a vacancy model to probe such physical phenomena in POIPCs using 1,2,4-triazolium perfluorobutanesulfonate ([TAZ][pfBu]) as an example. The results show the existence of a rotator phase wherein the cations, although translationally ordered are disordered rotationally and exhibit a tumbling motion which significantly affects hydrogen bond lifetimes. van Hove correlation functions characterize the concerted hopping of ions (cation or anion) at 500 K. These results are substantiated by calculated free energy barriers (cation = 2.5 kcal mol(-1) and anion = 6 kcal mol(-1)) and suggest that proton and ion transport influenced by facile hydrogen bond dynamics in the rotator phase contribute to the solid-state conductivity of POIPCs.
Description: Restricted Access
URI: http://hdl.handle.net/10572/2118
ISSN: 1463-9076
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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