Related papers: Molecular modeling of aqueous electrolytes at inte…
The effect of long-ranged Coulomb interaction on the low energy properties (momentum distribution function, density of states, electron spectral function, and $4k_F$ correlation function) of one-dimensional electron systems is determined…
Understanding how electrolyte solutions behave out of thermal equilibrium is a long-standing endeavor in many areas of chemistry and biology. Although mean-field theories are widely used to model the dynamics of electrolytes, it is also…
In the current work we present a new modelling approach for simulating meso-scopic phenomena related to lubrication of the piston ring-cylinder liner contact. Our geometry allows a variable confinement gap and a varying amount of lubricant…
The effects of a long range electronic potential on a one dimensional chain of spinless fermions are investigated by numerical techniques (Exact Diagonalisation of rings with up to 30 sites complemented by finite size analysis) and analytic…
Heavy-ion collisions at the LHC provide the conditions to investigate regions of quark-gluon plasma that reach higher temperatures and that persist for longer periods of time compared to collisions at the Relativistic Heavy Ion Collider.…
We present a new method to resum the effect of large scale motions in the Effective Field Theory of Large Scale Structures. Because the linear power spectrum in $\Lambda$CDM is not scale free the effects of the large scale flows are…
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…
The role of relativistic corrections in Coulomb scattering of heavy ions at intermediate energy collisions ($E_{lab}\gtrsim 50$ MeV/n) is investigated by numerically solving a full set of coupled equations. We compare two methods, (a) one…
Recent studies of the hydration of micro- and nanoscale solutes have demonstrated a strong {\it coupling} between hydrophobic, dispersion and electrostatic contributions, a fact not accounted for in current implicit solvent models. We…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
It is theoretically shown that the excess liquid-liquid interfacial tension between two electrolyte solutions as a function of the ionic strength I behaves asymptotically as O(- I^0.5) for small I and as O(+- I) for large I. The former…
Hydrodynamic behavior at the vicinity of a confining wall is closely related to the friction properties of the liquid/solid interface. Here we consider, using Molecular Dynamics simulations, the electric contribution to friction for charged…
The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps to understand the connection between the dielectric properties and the underlying forces. We present a simple linear-response model of…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
Understanding ion relaxation dynamics in overlapping electric double layers (EDLs) is critical for the development of efficient nanotechnology based electrochemical energy storage, electrochemomechanical energy conversion and…
The continuum-scale electrokinetic porous-media flow and excess charge redistribution equations are uncoupled using eigenvalue decomposition. The uncoupling results in a pair of independent diffusion equations for "intermediate" potentials…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
We investigate long-range correlations (LRCs) induced by shear flow using the molecular dynamics (MD) simulation. We observe the LRCs by comparing the MD results with the linearized fluctuating hydrodynamics (LFH). We find that the MD…
Using the collective variables theory, we study the effect of competition between Coulomb and dispersion forces on the gas-liquid phase behaviour of a model ionic fluid, i.e. a charge-asymmetric primitive model with additional short-range…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…