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The acoustic excitations of the expanded metal solutions Li-NH$_3$ have been measured by inelastic X-ray scattering as a function of the electron density by changing the Li concentration. The dielectric functions of these model metals with…
Motivated by the recent observation of the shell effect in a nanoscale pure superconductor by Bose {\em et al} [Nat. Mat. {\bf 9}, 550 (2010)], we explore the possible shell-like effect in a strongly disordered superconductor as it is known…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing…
We address the intrinsic polarisation and screening of external electric field in a broad range of ordered and twisted configurations of multilayer graphene, using an ab initio approach combining density functional theory and the Wannier…
We introduce a field-theoretic electrolyte model composed of structured solvent molecules and salt ions coupled by electrostatic and hard-core interactions. Within this explicit solvent theory, we characterize the salt-driven dielectric…
We study the renormalization of the effective mass and trigonal warping of bilayer graphene by the electron-electron interaction. One consequence of such a renormalization in the low-energy bands of a bilayer crystal consists of a small…
We induce surface carrier densities up to $\sim7\cdot 10^{14}$cm$^{-2}$ in few-layer graphene devices by electric double layer gating with a polymeric electrolyte. In 3-, 4- and 5-layer graphene below 20-30K we observe a logarithmic upturn…
We study theoretically and by means of molecular dynamics (MD) simulations the generation of mechanical force by grafted polyelectrolytes in an external electric field, which favors its adsorption on the grafting plane. The force arises in…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
We focused on elastic properties of B- and N-doped graphene in wide range of concentrations up to 20%. The Young's, bulk and shear moduli and Poisson's ratio have been calculated by means of the density functional theory for a…
Despite mass flow is arguably the most elementary transport associated to nanofluidics, its measurement still constitutes a significant bottleneck for the development of this promising field. Here, we investigate how a liquid flow perturbs…
Charged polymer brushes are layers of surface-tethered chains. Experimental systems are frequently strongly charged. Here we calculate phase diagrams for such brushes in terms of salt concentration n_s, grafting density and polymer backbone…
We investigate doping of a single-layer graphene in the presence of electrolytic top gating. The interfacial phenomena is modeled using a modified Poisson-Boltzmann equation for an aqueous solution of simple salt. We demonstrate both the…
We study the electron scattering produced by local out-of-plane strain deformations in the form of Gaussian bumps in graphene. Of special interest is to take into account the scalar field associated with the redistribution of charge due to…
Recent experiments and a series of subsequent theoretical studies suggest the occurrence of universal underscreening in highly concentrated electrolyte solutions. We performed a set of systematic Atomic Force Spectroscopy measurements for…
We have developed a general model for determining density-dependent effective dielectronic recombination (DR) rate coefficients in order to explore finite-density effects on the ionization balance of plasmas. Our model consists of…