Related papers: Dynamical Fluctuating Charge Force Fields: Applica…
We study the phenomenon of quantum friction in a system consisting of a polarizable atom moving at a constant speed parallel to a metallic plate. The metal is described using a charged hydrodynamic model for the electrons. This model…
Soft matter materials, such as polymers, membranes, proteins, are often electrically charged. This makes them water soluble, which is of great importance in technological application and a prerequisite for biological function. We discuss a…
Systems with strong electronic Coulomb correlations often display rich phase diagrams exhibiting different ordered phases involving spin, charge, or orbital degrees of freedom. The theoretical description of the interplay of the…
We propose a new flexible force field for water. The model in addition to the Lennard-Jones and electrostatic parameters, includes the flexibility of the OH bonds and angles. The parameters are selected to give the experimental values of…
Water is routinely exposed to external electric fields (EFs). Whether, e.g., at physiological conditions, in contact with biological systems, or at the interface of polar surfaces in countless technological and industrial settings, water…
In the last ten years, a number of ``Conventional Fluctuation Theorems'' have been derived for systems with deterministic or stochastic dynamics, in a transient or in a non-equilibrium stationary state. These theorems gave explicit…
Understanding overcharging and charge inversion is one of the long-standing challenges in soft matter and biophysics. To study these phenomena, we employ the modified Gaussian renormalized fluctuation theory, which allows for the…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
A small polarizable object (an atom, molecule or nanoparticle), placed above a medium with flowing dc current in it, is considered. It is shown that the dc current can have a strong effect on the force exerted on the particle. The…
In this work we discuss the use of scaled charges when developing force fields for NaCl in water. We shall develop force fields for Na$^+$ and Cl$^-$ using the following values for the scaled charge (in electron units) : 0.75, 0.80, 0.85,…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
We develop a general formalism for introducing stochastic fluctuations around thermodynamic equilibrium which takes into account, for the first time, recent developments on the causality and stability properties of relativistic hydrodynamic…
We consider the behaviour of a dielectric fluid-fluid interface in the presence of a strong electric field from a point charge and line charge, respectively, both statically and, in the latter case, dynamically. The fluid surface is…
Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus…
Here the fluctuation properties of acoustic localization in bubbly water is explored. We show that the strong localization can occur in such a system for a certain frequency range and sufficient filling fractions of air-bubbles. Two…
A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
Hydrodynamic fluctuations have been studied in a wide variety of physical, chemical, and biological phenomena in the past decade. In high energy heavy ion collisions, there will be intrinsic fluctuations even if the initial conditions are…
Kinetic and hydrodynamic theories are widely employed for describing the collective behaviour of active matter systems. At the fluctuating level, these have been obtained from explicit coarse-graining procedures in the limit where each…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…