Related papers: Molecular Dynamics simulations of concentrated aqu…
The motion of the electrolyte, comprising of solute ions and solvent molecules, is a frequently-occurring natural phenomenon. The motion of the electrolyte leads to the flows of ions and solvent molecules, known as electrochemical flows. In…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
Multiparticle collision dynamics (MPCD) enables to simulate fluid dynamics including both hydrodynamics and thermal fluctuations. Its main use concerns complex fluids, where the solvent interacts with concentrated solutes, may they be…
A theoretical model of electromigrative, diffusive and convectivetransport polymer-gel composites is presented. Bulk properties are derived from the standard electrokinetic model with an impenetrable charged sphere embedded in an…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
We investigate the hydrodynamic properties of a fluid simulated with a mesoscopic solvent model. Two distinct regimes are identified, the `particle regime' in which the dynamics is gas-like, and the `collective regime' where the dynamics is…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
The dynamics of a molecule immersed in a superfluid medium are considered. Results are derived using a classical hydrodynamic approach followed by canonical quantization. The classical model, a rigid body immersed in incompressible fluid,…
Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…
We analyze the AC electro-osmotic motion of a 1:1 aqueous solution, taking into account the difference in mobilities and diffusion coefficients between positive and negative ions. This model serves to understand the behavior of common…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in…
In this paper we present a computer simulation study of ionic conductivity in solid polymeric electrolytes. The multiphase nature of the material is taken into account. The polymer is represented by a regular lattice whose sites represent…
This paper examines the response of electrolyte-saturated polymer gels, embedded with charged spherical inclusions, to a weak gradient of electrolyte concentration. These composites present a model system to study microscale electrokinetic…
In this article, we study the transport properties of superconcentrated electrolytes using Molecular Dynamics simulations, which have been shown experimentally to retard elemental dissolution in vanadium containing cathode materials. Five…
Details of the dynamic behaviour of different charged clusters in liquids are discussed. Their associated mass is considered which possesses a number of interesting features in a normal viscous liquid.
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…