Related papers: Recent Progress in Molecular Simulation of Aqueous…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
In solid-state electrochemical experiments, the boundary between the sample and the electrolyte plays a crucial role, and the rest of the sample acting as a buffer that maintains a fixed composition. Due to the presence of an…
Aqueous electrolyte solutions under the influence of a temperature gradient can generate thermoelectric fields, which arise from different responses of the positive and negative charges. This is related to the thermo diffusion effect which…
We discuss capability of Smooth Particle Hydrodynamics to represent adequately the dynamics of self-gravitating systems, in particular for what regards the quality of approximation of force fields in the motion equations. When cubic spline…
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…
Polarizable force fields are gradually becoming a common choice for ionic soft matter, in particular for molecular dynamics (MD) simulations of ionic liquids (ILs) and deep eutectic solvents (DESs). The CL&Pol force field introduced in 2019…
Electrolyte design is critical for enabling next-generation batteries with higher energy densities. Hydrofluoroether (HFE) solvents have drawn a lot of attention as the electrolytes based on HFEs showed great promise to deliver highly…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
This study uses advanced numerical methods to estimate the mean force potential (PMF) between charged, polarizable colloidal particles in dense electrolytes. We observe that when the Debye screening length, $\lambda_{\mathrm{D}}$, is below…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
Machine learning has emerged as a powerful tool in atomistic simulations, enabling the identification of complex patterns in molecular systems limiting human intervention and bias. However, the practical implementation of these methods…
Cells and other soft particles are often forced to flow in confined geometries in both laboratory and natural environments, where the elastic deformation induces an additional drag and pressure drop across the particle. In contrast with…
Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations.
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…