Related papers: Combining Molecular Dynamics and Experimental Meth…
The complex electric modulus and the ac conductivity of carbon nanoonion/polyaniline composites were studied from 1 mHz to 1 MHz at isothermal conditions ranging from 15 K to room temperature. The temperature dependence of the electric…
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so that they can enter and leave the…
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the…
Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
Photoionized and electronically excited ethylene \ce{C2H4+} can undergo \ce{H}-loss, \ce{H2}-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migration. Recent pioneering experiments with few-femtosecond…
We examine nature of longitudinal electrical conductivity in magnetized electron-ion plasma in the context of binary neutron star mergers. In presence of strong magnetic field, high density and temperature, quantum oscillatory behaviour for…
Interfacial thermal transport between electrodes and polymer electrolytes can play a crucial role in the thermal management of solid-state lithium-ion batteries (SLIBs). Modifying the electrode surface with functional molecules can…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
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…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…
With a semiclassical quasi-static model we achieve an insight into the complex dynamics of two correlated electrons under the combined influence of a two-center Coulomb potential and an intense laser field. The model calculation is able to…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…
A common, yet unmodelled experimental phenomenon is explained first through the experimental data and then through modelling efforts. The phenomenon is a large, temporary loss in voltage during constant current discharge. This effect can be…