Charge ordering and intermediate range order in ammonium ionic liquids

Author(s)

Siqueira, Leonardo J. A. ^[1] ; Ribeiro, Mauro C. C. ^[2]

Affiliation

^[1] Univ Fed Sao Paulo, Lab Mat Hibridos, Inst Ciencias Ambientais Quim Farm, BR-04024002 Sao Paulo - Brazil

^[2] Univ Sao Paulo, Lab Espect Mol, Inst Quim, BR-05513970 Sao Paulo - Brazil

• Document type: Journal article
• Source: Journal of Chemical Physics; v. 135, n. 20 NOV 28 2011.
• Web of Science Citations: 43

Abstract

Molecular dynamics simulations were performed for ionic liquids based on the bis(trifluoromethylsulfonyl) imide anion, {[}NTf(2)], and ammonium cations with increasing length of the alkyl chain and ether functionalized chain. The signature of charge ordering is a sharp peak in the charge-charge structure factor, S(qq)(k), whose intensity is barely affected for longer carbon chain in tetraalkylammonium systems, but decreases in ether functionalized ionic liquids. The first sharp diffraction peak (FSDP) and the corresponding intermediate range order (IRO) are observed in the total S(k) of ionic liquids containing ammonium cations with relatively long chains. The intensity of the FSDP is lower in the total S(k) of the ether derivative in comparison with the tetraalkylammonium counterpart of the same chain length. It is shown that the nature of the IRO is structural heterogeneity of polar and non-polar domains, even though domains defined by chain interactions in the ether derivatives become more polar. Charge correlation in the ether derivative is modified because cations can be coordinated by oxygen atoms of the ether functionalized chain of neighboring cations. (C) 2011 American Institute of Physics. {[}doi:10.1063/1.3662062] (AU)

• FAPESP's process: 06/58748-7 - Reactivity, dynamics and spectroscopy of complex systems
• Grantee: Marcia Laudelina Arruda Temperini
• Support type: Research Projects - Thematic Grants
• FAPESP's process: 08/08670-7 - Molecular dynamics of hybrid ionic materials for lithium battery
• Grantee: Leonardo José Amaral de Siqueira
• Support type: Research Grants - Young Investigators Grants