Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/1868
Title: Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity
Authors: Sunda, Anurag Prakash
Monda, Anirban
Balasubramanian, Sundaram
Keywords: Physical Chemistry
Atomic, Molecular & Chemical Physics
Molecular-Dynamics Simulations
Transport-Properties
Force-Field
Molten-Salts
Fuel-Cells
Electrolytes
Performance
Interfaces
Triflate
Cations
Issue Date: 2015
Publisher: Royal Society of Chemistry
Citation: Physical Chemistry Chemical Physics
17
6
Sunda, A. P.; Monda, A.; Balasubramanian, S., Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity. Physical Chemistry Chemical Physics 2015, 17 (6), 4625-4633.
Abstract: Protic ionic liquids (PILs) are of great interest as electrolytes in various energy applications. Molecular dynamics simulations of trialkylammonium (with varying alkyl group such as methyl, ethyl, and n-propyl) triflate PILs are performed to characterize the influence of the alkyl group on the acidic site (N-H) of the ammonium cation. Spatial distribution function of anions over this site on the cation reveals significant influence of the length of alkyl tail on intermolecular structure. Vibrational density of states and normal modes are calculated for bulk liquids to probe atomic displacements in the far infrared region. The observed N-H center dot center dot center dot O hydrogen bond stretching vibration in 155-165 cm(-1) frequency region agrees well with experiments. Trends in electrical conductivity calculated using Nernst-Einstein and Green-Kubo relation are in qualitative agreement with experiments. The self-diffusion coefficient and the electrical conductivity is highest for N,N-dimethyl-N-ethylammonium triflate ([N112][TfO]) and is lowest for N,N-di-n-propyl-N-methylammonium triflate ([N133][TfO]) IL.
Description: Restricted access
URI: http://hdl.handle.net/10572/1868
ISSN: 1463-9076
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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