Related papers: A new open source software for the calculation of …
Characterizing the local voltage distribution within nanophysiological domains, driven by ionic currents through membrane channels, is crucial for studying cellular activity in modern biophysics, yet it presents significant experimental and…
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…
In order to describe the dynamics of crowded ions (charged particles), we use an energetic variation approach to derive a modified Poisson-Nernst-Planck (PNP) system which includes an extra dissipation due to the effective velocity…
The Poisson Nernst-Planck equations for charge concentration and electric potential in a ball is a model of electro-diffusion of ions in the head of a neuronal dendritic spine. We study the relaxation and the steady state when an initial…
We consider ionic electrodiffusion in fluids, described by the Nernst-Planck-Navier-Stokes system in bounded domains, in two dimensions, with Dirichlet boundary conditions for the Navier-Stokes and Poisson equations, and blocking (vanishing…
We introduce ReservoirComputing.jl, an open source Julia library for reservoir computing models. The software offers a great number of algorithms presented in the literature, and allows to expand on them with both internal and external…
We consider ionic electrodiffusion in fluids, described by the Nernst-Planck-Navier-Stokes system. We prove that the system has global smooth solutions for arbitrary smooth data: arbitrary positive Dirichlet boundary conditions for the…
A statistical mechanics expression is derived for the space-dependent dielectric permittivity of a polar solvent near an interface. The asymptotic behaviour of this local permittivity is calculated in the low density limit, near a planar…
The Ornstein-Zernike equation is a powerful tool in liquid state theory for predicting structural and thermodynamic properties of fluids. Combined with a suitable closure, it has been shown to reproduce e.g. the static structure factor,…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
When B\"acklund transformations are applied repeatedly to any solution of the nonlinear equations describing electrodiffusion through a liquid junction separating two infinite well-stirred layers, they give rise to quantized ionic fluxes…
MomentClosure.jl is a Julia package providing automated derivation of the time-evolution equations of the moments of molecule numbers for virtually any chemical reaction network using a wide range of moment closure approximations. It…
A modified Poisson-Nernst-Planck system in a bounded domain with mixed Dirichlet-Neumann boundary conditions is analyzed. It describes the concentrations of ions immersed in a polar solvent and the correlated electric potential due to the…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
We present NEP-PACK a novel open-source library for the solution of nonlinear eigenvalue problems (NEPs). The package provides a framework to represent NEPs, as well as efficient implementations of many state-of-the-art algorithms. The…
The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of 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…
We evaluate the exponentially rare fluctuations of the ionic current for a dilute electrolyte by means of macroscopic fluctuation theory. We consider the fluctuating hydrodynamics of a fluid electrolyte described by a stochastic…
The Poisson-Nernst-Planck system of equations used to model ionic transport is interpreted as a gradient flow for the Wasserstein distance and a free energy in the space of probability measures with finite second moment. A variational…
In several industrial applications, such as crystallization, pollution control, and flow assurance, an accurate understanding of the aqueous electrolyte solutions is crucial. Electrolyte equilibrium calculation contributes with the design…