相关论文: Direct calculation of the ionic mobility in superi…
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy generation. Charges deposited on the solid surface have been…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
We employ the SMASH transport model to provide event-by-event initial conditions for the energy-momentum tensor and conserved charge currents in hydrodynamic simulations of relativistic heavy-ion collisions. We study the fluctuations and…
We develop a simple model of ionic current through neuronal membranes as a function of membrane potential and extracellular ion concentration. The model combines a simplified Poisson-Nernst-Planck (PNP) model of ion transport through…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
Drift-diffusion models that account for the motion of both electronic and ionic charges are important tools for explaining the hysteretic behaviour and guiding the development of metal halide perovskite solar cells. Furnishing numerical…
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…
Solid state qubits from paramagnetic point defects in solids are promising platforms to realize quantum networks and novel nanoscale sensors. Recent advances in materials engineering make possible to create proximate qubits in solids that…
Ion transport across solid solid interfaces is often slower than through the bulk of a material, impeding the charge and discharge rate of batteries. Designing highly conductive interfaces is challenging due to the need to probe ion…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
In this article we address the study of ion charge transport in the biological channels separating the intra and extracellular regions of a cell. The focus of the investigation is devoted to including thermal driving forces in the…
We review various numerical approaches to compute transport coefficients in molecular dynamics. These approaches can be broadly classified into three groups: (i) nonequilibrium methods based on applying an external driving field to the…
We study the nonlinear conductance through a quantum dot, specifically its dependence on the asymmetries in the tunnel couplings and bias voltages $V$, at low energies. Extending the microscopic Fermi-liquid theory for the Anderson impurity…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
Ion-assisted surface processes are the basis of modern plasma processing. Ion energy distribution (IED) control is critical for precise material modification, especially in atomic-level technologies such as atomic layer etching. Since this…
The Negative Differential Conductivity and Transient Negative Mobility effects in xenon gas are analyzed by a first-principles particle simulation technique and via an approximate solution of the Boltzmann transport equation (BE). The…