The Journal of Physical Chemistry B · 2023 · 24 citations · 81 references
Natural SciencesChemistryPhysicsCondensed Matter PhysicsMaterials ChemistryPhysical ChemistryIntermolecular ForcesRheology Of Complex FluidsSoft Condensed MatterStress RelaxationViscoelastic BehaviorViscoelastic PropertiesHardnessIonic LiquidsIonic Liquids SimulationIonic RelaxationLocal StructureViscoelastic CharacterizationViscoelastic Relaxation EffectsViscoelastic Stress Relaxation
High Resolution Image Download MS PowerPoint Slide Ionic liquid viscosity is one of the most important properties to consider for practical applications. Yet, the connection between local structure and viscosity remains an open question. This article explores the structural origin of differences in the viscosity and viscoelastic relaxation across several ionic liquids, including cations with alkyl, ether, and thioether tails, of the imidazolium and pyrrolidinium families coupled with the NTf 2 – anion. In all cases, for the systems studied here, we find that pyrrolidinium-based ions are “harder” than their imidazolium-based counterparts. We make a connection between the chemical concept of hardness vs softness and specific structural and structural dynamic quantities that can be derived from scattering experiments and simulations.
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Molecular dynamics with coupling to an external bath
Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text
Natural Sciences, Chemistry, Physics +17
A smooth particle mesh Ewald method
Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations