Related papers: A nonlocal and nonlinear implicit electrolyte mode…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
We describe a numerical method to simulate an elastic shell immersed in a viscous incompressible fluid. The method is developed as an extension of the immersed boundary method using shell equations based on the Kirchhoff-Love and the planar…
The study of nonlocal nonlinear systems and their dynamics is a rapidly increasing field of research. In this study, we take a closer look at the extended nonlocal Kadomtsev-Petviashvili (enKP) model through a systematic analysis of…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
This work investigates two physics-based models that simulate the non-linear partial differential algebraic equations describing an electric double layer supercapacitor. In one model the linear dependence between electrolyte concentration…
We consider a multiscale approach based on immersed methods for the efficient computational modeling of tissues composed of an elastic matrix (in two or three-dimensions) and a thin vascular structure (treated as a co-dimension two…
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge…
The non-equilibrium steady states of a semi-infinite quasi-one-dimensional univalent binary electrolyte solution, characterised by non-vanishing electric currents, are investigated by means of Poisson-Nernst-Planck (PNP) theory. Exact…
We present a nonlocal electrostatic formulation of nonuniform ions and water molecules with interstitial voids that uses a Fermi-like distribution to account for steric and correlation effects in electrolyte solutions. The formulation is…
Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…
Simulating nonlinear partial differential equations (PDEs) such as the Navier--Stokes (NS) equations remains computationally intensive, especially when implicit time integration is used to capture multiscale flow dynamics. This work…
We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit…
The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…
Using molecular dynamics simulations with recently developed importance sampling methods, we show that the differential capacitance of a model ionic liquid based double-layer capacitor exhibits an anomalous dependence on the applied…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…
Spatial processes with nonstationary and anisotropic covariance structure are often used when modelling, analysing and predicting complex environmental phenomena. Such processes may often be expressed as ones that have stationary and…