Related papers: Mean-Field Theory of Water-Water Correlations in E…
Multivalent ions in solutions with polyelectrolytes (PE) induce electrostatic correlations that can drastically change ion distributions around the PEs and their mutual interactions. Using coarse-grained molecular dynamics simulations, we…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
Water inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive. Notably, the mechanisms that reduce the dielectric constant of water upon salt…
We use a new configuration-based version of linear response theory to efficiently solve self-consistent mean field equations relating an effective single particle potential to the induced density. The versatility and accuracy of the method…
Bi-local mean field theory is applied to one dimensional quantum liquid with long range $1/r^2$ interaction, which has exact ground state wave function. We obtain a mean field solution and an effective action which expresses a long range…
The charge distribution at the interface between two electrolytes is studied for the case of non-vanishing ion fluxes. The analysis is an extension of the established Verwey-Niessen theory to non-equilibrium situations. Applying matched…
The electrostatic double layer force is key to determining the stability and self-assembly of charged colloids and many other soft matter systems. Fully understanding the attractive force between two like-charged surfaces remains a great…
Understanding how electrolyte solutions behave out of thermal equilibrium is a long-standing endeavor in many areas of chemistry and biology. Although mean-field theories are widely used to model the dynamics of electrolytes, it is also…
The effect of an axial temperature gradient on the flow profile and the induced streaming potential of a pressure-driven symmetric electrolyte in a slit channel is investigated. Based on the non-isothermal Nernst-Planck equations as well as…
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…
We present a theoretical description of the effect of polyvalent ions on the interaction between titratable macro-ions. The model system consists of two point-like macro-ions with dissociable sites, immersed in an asymmetric ionic mixture…
Hypothesis. The dielectric constant of an electrolyte solution, which determines electrostatic interactions between colloids and interfaces, depends nonlinearly on the salinity and also on the type of salt. The linear decrement at dilute…
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 devise an iterative scheme for numerically calculating dynamical two-point correlation functions in integrable many-body systems, in the Eulerian scaling limit. Expressions for these were originally derived in Ref. [1] by combining the…
Many theoretical studies were devoted in the past to ion-specific effects, trying to interpret a large body of experimental evidence, such as surface tension at air/water interfaces and force measurements between charged objects. Although…
When analyzing the broadband absorption spectrum of liquid water (10^10 - 10^13 Hz), we find its relaxation-resonance features to be an indication of Frenkel's translation-oscillation motion of particles, which is fundamentally inherent to…
A theoretical comparison of the electronic excitation and ionisation behaviour of molecular hydrogen oriented either parallel or perpendicular to a linear polarised laser pulse is performed. The investigation is based on a non-perturbative…
The two-photon decay in hydrogen-like ions is investigated within the framework of second order perturbation theory and Dirac's relativistic equation. Special attention is paid to the angular correlation of the emitted photons as well as to…
We generalize the predictions for attractions between over-all neutral surfaces induced by charge fluctuations/correlations to non-uniform systems that include dielectric discontinuities, as is the case for mixed charged lipid membranes in…
The angular distribution of the emitted electrons, following the two-photon ionization of the hydrogen-like ions, is studied within the framework of second order perturbation theory and the Dirac equation. Using a density matrix approach,…