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The primitive model describes ions by point charges with an additional hard-core interaction. In classical density-functional theory the mean-field electrostatic contribution can be obtained from the first order of a functional perturbation…
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,…
Mean-field theory is used to model polyelectrolyte adsorption and the possibility of overcompensation of charged surfaces. For charged surfaces that are also chemically attractive, the overcharging is large in high salt conditions,…
We use molecular dynamics simulations to probe hydration, ion spacing, and cation-anion interaction in two sulfonated polysulfones with different ion distributions along the polymer backbone. At room temperature, these polymers remain in a…
Density discontinuities cannot be precisely modelled in standard formulations of smoothed particles hydrodynamics (SPH) because the density field is defined smoothly as a kernel-weighted sum of neighbouring particle masses. This is a…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…
The recently inferred variations in the stellar initial mass function (IMF) among local high-mass early-type galaxies may require a reinterpretation of observations of galaxy populations and may have important consequences for the…
Underscreening is a collective term for charge correlations in electrolytes decaying slower than the Debye length. Anomalous underscreening refers to phenomenology that cannot be attributed alone to steric interactions. Experiments with…
Mineralization of bone and teeth involves interactions between biomolecules and hydroxyapatite. Associated complex interfaces and processes remain difficult to analyze at the 1 to 100 nm scale using current laboratory techniques, and prior…
The number of configurations of a polymer is reduced in the presence of a barrier or an obstacle. The resulting loss of entropy adds a repulsive component to other forces generated by interaction potentials. When the obstructions are scale…
The conversion of magnetic energy into other forms during solar flares is one of the outstanding open problems in solar physics. It is generally accepted that magnetic reconnection plays a crucial role in these conversion processes. To…
Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on approximating the mean solvent force using the superposition…
In trapped-ion quantum simulators, effective spin-1/2 XY interactions can be engineered via laser-induced coupling between internal atomic states and collective phonon modes. In the simplest one-dimensional ($1d$) traps, these interactions…
Reverse osmosis (RO) is a method to desalinate water with membranes and an applied pressure. Very important in the theory of mass transport in RO is the concentration polarization (CP) layer, which develops on the upstream side of the…
We present an analysis aimed at combining cosmological constraints from number counts of galaxy clusters identified through the Sunyaev-Zeldovich effect, obtained with the South Pole Telescope (SPT), and from Lyman-$\alpha$ spectra obtained…
Understanding nucleation from aqueous solutions is of fundamental importance in a multitude of fields, ranging from materials science to biophysics. The complex solvent-mediated interactions in aqueous solutions hamper the development of a…
Antagonistic salts are composed of hydrophilic and hydrophobic ions. In a mixture solvent (water-oil) such ion pairs are preferentially attracted to water or oil, giving rise to a coupling between the charge density and the composition.…
Ion specificity and related Hofmeister effects, ubiquitous in aqueous systems, can have spectacular consequences in hydrated clays, where ion-specific nanoscale surface forces can determine large scale cohesive, swelling and shrinkage…
We use the recently developed soft-potential-enhanced Poisson-Boltzmann (SPB) theory to study the interaction between two parallel polyelectrolytes (PEs) in monovalent ionic solutions in the weak-coupling regime. The SPB theory is fitted to…