Edit galleryCharge ordering in BMIM-PF6 room temperature ionic liquid
Charge ordering in BMIM-PF6 room temperature ionic liquid, as obtained from Molecular Dynamics simulations. Anions (red and orange) and cations (light and dark blue) are disposed in concentric shells. Correlations in the liquid persists up to several tens of angstroms and are responsible for the peculiar properties of this new class of materials. The VMD, Visual Molecular Dynamics, program was used to visualize and process the classical Molecular Dynamics trajectory. Rendering was performed using the Tachyon program.
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Structure of a room temperature ionic liquid in the presence of a dissolved lithium salt.
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Lithium-induced percolation networks form in room temperature ionic liquids, mostly due to the nature of the anions (that coordinate the lithium ions). These extended structures greatly affect transport properties and hinder conductivity [O. Andreussi and N. Marzari, 2014]
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Lithium-induced clustering in a room-temperature ionic liquid. While small, fairly spherical anions give rise to lithium-anion clusters. asymmetric anions lead to the formation of percolation networks, greatly decreasing lithium conductivity.
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TiO2 in the anatase structure, in the presence of a water adlayer and of a continuum dielectric. An implicit salvation model (O. Andreussi, I. Dabo and N. Marzari, J.Chem.Phys. 126, 064102 (2012)) correctly describes the electrostatic environment of the system and allows inexpensive modeling of realistic electrochemical environments.
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Selective covalent hydrogen functionalization of a parent honeycomb lattice of boron nitride as a possibility to realize a polar discontinuity Reference
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Flexural phonons in a graphene field-effect transistor.
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Isosurface plots for the two maximally localised Wannier functions (MLWF) realising a two-band model that captures the low-energy physics of monolayer Jacutingaite.
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Heat conduction in dielectric solids originates from the dynamics of atomic vibrations. The ridges represent the quantum vibrational energy levels of the perovskite CsPbBr3. Heat conduction originates from both vibrations’ particle-like propagation (blurred spheres) and wave-like tunnelling between different energy levels (blue waves).
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Hydrodynamic heat flow in a graphitic device, obtained from the solution of the viscous heat equations. Color is related to temperature, with red warmer than blue.
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