Related papers: Molecular modeling of aqueous electrolytes at inte…
The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K$^+$ and Cl$^-$ ions. For the electrostatics, point charges (PCs) and machine…
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,…
We develop a 1+1 dimensional hydrodynamical model for central heavy-ion collisions at ultrarelativistic energies. Deviations from Bjorken's scaling are taken into account by implementing finite-size profiles for the initial energy density.…
The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
The forces between colloidal particles at a decane-water interface, in the presence of low concentrations of a monovalent salt (NaCl) and of the surfactant sodium dodecylsulfate (SDS) in the aqueous subphase, have been studied using laser…
We predict the thermodynamic behavior of bulk electrolytes from an ionic Hard-Core (HC) size-augmented self-consistent formalism incorporating asymmetrically the short- and long-range ion interactions via their virial and cumulant…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…
In spite of their enormous applications as alternative energy storage devices and lubricants, room temperature ionic liquids (ILs) still pose many challenges from a pure scientific view point. We develop an IL microscopic theory in terms of…
We show that charge inversion, i.e. interfacial charges attracting counterions in excess of their own nominal charge, is a general effect that takes place in most charged systems next to aqueous solutions with multivalent ions and identify…
Nuclear quantum effects play critical roles in a variety of molecular processes, especially in systems that contain hydrogen and other light nuclei, such as water. For water at ambient conditions, nuclear quantum effects are often…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
In fluids under temperature gradients, long-range correlations (LRCs) emerge generically, leading to enhanced density fluctuations. This phenomenon, characterized by the $\boldsymbol{q}^{-4}$ divergence in the static structure factor (where…
We use molecular dynamics simulations of the primitive model of electrolytes to study the ionic structure in aqueous monovalent electrolyte solutions confined by charged planar interfaces over a wide range of electrolyte concentration,…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…
The decay of correlations in ionic fluids is a classical problem in soft matter physics that underpins applications ranging from controlling colloidal self-assembly to batteries and supercapacitors. The conventional wisdom, based on…
Solvent structure and dynamics of acetonitrile at its liquid-vapor (LV) interface and at the acetonitrile-silica (LS) interface are studied by means of molecular dynamics simulations. We set up the interfacial system and treat the…
Mapping the electrostatic potential (ESP) distribution around ions in electrolyte solution is crucial for the establishment of a microscopic understanding of electrolyte solution properties. For solutions in the bulk phase, it has not been…