Tuning conformational structures of imidazolium ionenes with 1-ethyl-3-methylimidazolium ionic liquid solvents

Maurya, Manish; Sappidi, Praveenkumar; Bara, Jason E.; Turner, C. Heath

doi:10.1016/j.ces.2022.117456

Title: Tuning conformational structures of imidazolium ionenes with 1-ethyl-3-methylimidazolium ionic liquid solvents

Journal Article · Tue Jan 25 00:00:00 EST 2022 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2022.117456· OSTI ID:1976946

Maurya, Manish ^[1]; Sappidi, Praveenkumar ^[2]; Bara, Jason E. ^[1]; Turner, C. Heath ^[1]

University of Alabama, Tuscaloosa, AL (United States)
Indian Institute of Technology Jodhpur, Jodhpur (India)

In this report the structures and conformations of imidazolium ionenes solvated in 1-ethyl-3-methylimidazolium ionic liquids (ILs) ([C₂mim⁺][X^-]) are investigated using molecular dynamics simulations. Four different ionenes poly(decylimidazolium) (PD₁₀), poly(tetraethyleneglycolimidazolium) (PE₁₀), alternating copolymer (P(ED)₅), and a block copolymer PE₅D₅ are immersed in [C₂mim⁺][X^-], where [X^-] = thiocyanate [SCN^-], tetrafluoroborate [BF₄^-], and trifluoromethanesulfonate [TfO^-]. The radius of gyration indicates that the ionene chains are more extended when immersed in [TfO^-] compared to [BF₄^-] and [SCN^-], while the solvent accessible surface area shows that PE₁₀ is the most contracted ionene among all systems. The electrostatic interactions between the ionenes and the ILs are very consistent with the inherent electrostatic characteristics of the different anions, which can be quantified using the Ionic Polarity Index (IPI). The ionene configurations and dynamics strongly depend on the backbone functionality and architecture of the chain, due to the balance between the inter- and intra-molecular interactions in these systems.

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Research Organization:: Univ. of South Alabama, Mobile, AL (United States); Univ. of Alabama, Tuscaloosa, AL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0020282

OSTI ID:: 1976946

Alternate ID(s):: OSTI ID: 1843884

Journal Information:: Chemical Engineering Science, Vol. 251, Issue C; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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42 ENGINEERING
ionic liquid
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Title: Tuning conformational structures of imidazolium ionenes with 1-ethyl-3-methylimidazolium ionic liquid solvents

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