Related papers: A Polarizable Water Potential Derived from a Model…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau…
We introduce a new framework of highly-anisotropic hydrodynamics that includes dissipation effects. Dissipation is defined by the form of the entropy source that depends on the pressure anisotropy and vanishes for the isotropic fluid. With…
An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate…
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…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
We present a method to search low energy configurations of polar molecules in the complex potential energy surfaces associated with dense fluids. The search is done in the configurational space of the translational and rotational degrees of…
We introduce an energy-based model, which seems especially suited for constrained systems. The proposed model provides an alternative to the popular port-Hamiltonian framework and exhibits similar properties such as energy dissipation as…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…
Water molecules are traditionally regarded as passive dielectric media in electrochemical systems. In this work, we challenge this conventional perspective using molecular dynamics simulations and theoretical analysis. We show that…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
A non-perturbative theory is presented which allows to calculate the solvation free energy of polarizable ions near a water-vapor and water-oil interfaces. The theory predicts that larger halogen anions are adsorbed at the interface, while…
It is suggested that the dynamics of liquid water has a component consisting of O^{-2z} (oxygen) anions and H^{+z} (hydrogen) cations, where z is a (small) reduced effective electron charge. Such a model may apply to other similar liquids.…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
The open water surface is known to be charged. Yet, the magnitude of the charge and the physical mechanism of the charging remain unclear, causing heated debates across the scientific community. Here we directly measure the charge Q of…
We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well…
The self-potential (SP) method is a passive geophysical method that relies on the measurement of naturally occurring electrical field. One of the contributions to the SP signal is the streaming potential, which is of particular interest in…
Most thermodynamic modeling of hydrogels focused on predicting their final volumes in equilibrium with water, built on Flory's theories for the entropy of mixing and rubber elasticity, and Donnan's equilibrium conditions if polyelectrolyte…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…