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Molecular dynamics simulations of EMI-BF4 in nanoporous carbon actuators
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
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2012 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 18, no 4, 1541-1552 p.Article in journal (Refereed) Published
Abstract [en]

An artificial muscle composite material consisting of carbide derived carbon (CDC) and 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI-BF4) ionic liquid was modeled using molecular dynamics (MD) simulations, in order to determine the molecular structural rearrangements causing actuation. CDC was represented as separate curved graphene-like flakes with charges of +2, 0 or -2 on each flake, with 24-27 aromatic rings each. The charge distribution in the flakes was determined by PM6 semi-empirical optimization. The pore size distribution of CDC and the density of the material were comparable to experimental data. Molecular structure analysis revealed a preferential parallel orientation for the cations over the negatively charged CDC surfaces, while cationic rotations and reorientations could be observed for positively charged CDC. Changes in the pore occupancy for each ionic type were observed for pore sizes between 4 and 7 angstrom, which, together with the replacement of large cations with smaller anions, could explain the volume decrease in the anodes (and, vice versa, the volume increase in the cathodes) in this type of actuator.

Place, publisher, year, edition, pages
2012. Vol. 18, no 4, 1541-1552 p.
Keyword [en]
Artificial muscle, 1-Ethyl-3-methylimidazolium tetraborofluorate, Carbide derived carbon, Molecular dynamics
National Category
Medical and Health Sciences Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-174969DOI: 10.1007/s00894-011-1182-5ISI: 000303540700027OAI: oai:DiVA.org:uu-174969DiVA: diva2:529852
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StandUp
Available from: 2012-05-31 Created: 2012-05-30 Last updated: 2017-12-07Bibliographically approved

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Brandell, DanielLiivat, Anti

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