Related papers: A transferable ab-initio based force field for aqu…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
We study, using Monte Carlo simulations, the interaction between charged colloidal particles confined to the air-water interface. The dependence of force on ionic strength and counterion valence is explored. For 1:1 electrolyte, we find…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
In this study a comprehensive calculations of energies, hyperfine structure constants, Land\'e g$_J$ factors and isotope shifts have been performed for the lowest 71 states of Na-like Ar$^{7+}$, Kr$^{25+}$ and Xe$^{43+}$ ions. Radiative…
Derivations for the higher tensor components of the quadrupole polarizabilities are given and their values for the metastable states of the Ca$^+$, Sr$^+$ and Ba$^+$ alkaline earth-metal ions are estimated. We also give the scalar…
We describe the effective Lorentz forces on the ions of a generic insulating system in an magnetic field, in the context of Born-Oppenheimer ab-initio molecular dynamics. The force on each ion includes an important contribution of…
Ions are critical to the structure and stability of polyelectrolytes such as nucleic acids. In this work, we systematically calculated the potentials of mean force between two like-charged nanoparticles in salt solutions by Monte Carlo…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
We derive and discuss expressions for the temperature-dependent electrostatic polarizabilities of off-center ions holding good under various experimental conditions. At low temperatures and electric-field strengths, all of them reasonably…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…
The paper discusses the features of supercooled water thin film of width $d=3.97$~nm contained by the perfect graphene layers and crystallizing under external stationary electric field. It was found that the electric field applied…
Any structural transformation of water is sensitive to an external electric field, since water molecules have dipole moments. We study influence of external uniform electric field on crystallization of supercooled water enclosed between two…
We construct a mean-field formulation of the thermodynamics of ion solvation in immiscible polar binary mixtures. Assuming an equilibrium planar interface separating two semi-infinite regions of different constant dielectric medium, we…
Exact characterization of phase transitions requires sufficient configurational sampling, necessitating efficient and accurate potential energy surfaces. Molecular force fields with computational efficiency and physical interpretability are…
We present a theoretical analysis of optical pathways for formation of cold Ca($^1$S)Na$^+$($^1$S) molecular ions via an intermediate state. The formation schemes are based on ab initio potential energy curves and transition dipole moments…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
We introduce a new phase field model for binary mixtures of incompressible micropolar fluids, which are among the simplest categories of fluids exhibiting internal rotations. The model fulfils local and global dissipation inequalities so…
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to…
A simple model is presented to calculate the potential of mean force between a polyion and a multivalent counterion inside a polyelectrolite solution. We find that under certain conditions the electrostatic interactions can lead to a strong…