Related papers: Poisson-Fermi Model of Single Ion Activities
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
In this work, an effective fermion model with particular higher order interactions given by: $I_{II} = \sum_n^N g_{2^n} (\bar{\psi}_a \psi_a)^{2^n}$, for finite $N$, is investigated by means of the auxiliary field method by taking into…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…
We introduce Large Electron Model, a single neural network model that produces variational wavefunctions of interacting electrons over the entire Hamiltonian parameter manifold. Our model employs the Fermi Sets architecture, a universal…
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…
The purpose of this study is to provide data for the primitive model of the electrical double layer, where ions are modeled as charged hard spheres, the solvent as an implicit dielectric background (with dielectric constant $\epsilon=…
In geophysical fluid dynamics, the screened Poisson equation appears in the shallow-water, quasi geostrophic equations. Recently, many attempts have been made to solve those equations on the sphere using different numerical methods. These…
We present a novel microfield approach for studying the dependence of the orientational polarization of the water in aqueous electrolyte solutions upon the salt concentration and temperature. The model takes into account the orientation of…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
We investigate the behavior of hydrated sulfonated polysulfones over a range of ion contents through differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), and molecular dynamics (MD) simulations.…
The effective electrostatic interaction between a pair of colloids, both of them located close to each other at an electrolyte interface, is studied by employing the full, nonlinear Poisson-Boltzmann (PB) theory within classical density…
A series of 20 ps ab initio molecular dynamic simulations of water at ambient density and temperatures ranging from 300 to 450K are presented. Both Car-Parrinello (CP) and Born-Oppenheimer (BO) molecular dynamics techniques are compared for…
We propose a Poisson-Bikerman (PBik) formula for calculating the differential capacitance (DC) of electrical double layers (EDLs) in aqueous electrolytes or ionic liquids. The PBik theory is a generalization of the classical…
We present a novel approach to calculating strong field ionization dynamics of multielectron molecular targets. Adopting a multielectron wavefunction ansatz based on field-free ab initio neutral and ionic multielectron states, a set of…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
The Poisson Boltzmann equation is known for its success in describing the Debye layer that arises from the charge separation phenomenon at the silica/water interface. However, by treating only the mobile ionic charges in the liquid, the…
Being able to precisely characterize the mechanical properties of soft microparticles is essential for numerous situations from the understanding of the flow of biological fluids to the development of soft micro-robots. Here we present a…
Developing a detailed understanding for the role of core electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in radiation oncology. Using a first-principles,…
The experimentally observed swelling and collapse response of weakly charged polymers to the addition of specific salts displays quite convoluted behavior that is not easy to categorize. Here we use a minimalistic implicit solvent /…