Related papers: Ion Sieving in Two-Dimensional Membranes from Firs…
Electrical charging of parallel plates confining a model ionic liquid down to nanoscale distances yields a variety of charge-induced changes in the structural features of the confined film. That includes even-odd switching of the structural…
Membranes are present in all cells and tissues. Mathematical models of cells and tissues need a compact mathematical description of membranes with a resolution of about 1 nm. Membranes isolate cells because ions have difficulty penetrating…
Scale-up of flow-electrode capacitive deionization is hindered due to the reliance on thick brittle graphite current collectors. Inspired by developments of electrochemical technologies we present the use of flexible membrane electrode…
We report accurate quantum calculations of the sieving of Helium atoms by two-dimensional (2D) graphtriyne layers with a new interaction potential. Thermal rate constants and permeances in an ample temperature range are computed and…
We give an explicit formula for the membrane potential of cells in terms of the intracellular and extracellular ionic concentrations, and derive equations for the ionic currents that flow through channels, exchangers and electrogenic pumps.…
Conservative and non-conservative phase-field models are considered for the numerical simulation of lateral phase separation and coarsening in biological membranes. An unfitted finite element method is devised for these models to allow for…
To overcome the traditional paradigm of filtration, where separation is essentially performed upon steric sieving principles, we explore the concept of dynamic osmosis through active membranes. A partially permeable membrane presents a…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
Porous membranes are thin solid structures that allow the flow to pass through their tiny openings, called pores. Flow inertia may play a significant role in several filtration flows of natural and engineering interest. Here, we develop a…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Ion extraction from DECRIS-PM source is simulated by using initial distributions of ions at the extraction aperture obtained with NAM-ECRIS code. Three-dimensional calculations of plasma emissive surface are done and ions are traced in the…
We study, by incorporating short-range ion-surface interactions, ionic profiles of electrolyte solutions close to a non-charged interface between two dielectric media. In order to account for important correlation effects close to the…
We study a model for macroions in an electrolyte solution confined by a semipermeable membrane. The membrane finite thickness is considered and both membrane surfaces are uniformly charged. The model explicitly includes electrostatic and…
Continuum models for ion transport through polyamide nanopores require solving partial differential equations (PDEs) through complex pore geometries. Resolving spatiotemporal features at this length and time-scale can make solving these…
We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \textit{et al.}, Phys. Rev. Lett. \textbf{109}, 113202 (2012)]. Starting from…
Transport of water through ion-exchange membranes is of importance both for electrodialysis (ED) and reverse electrodialysis (RED). In this work, we extend our previous theory [J. Membrane Sci., 510, (2016) 370-381] and include water…
We present a simple and computationally efficient coarse-grained and solvent-free model for simulating lipid bilayer membranes. In order to be used in concert with particle-based reaction-diffusion simulations, the model is purely based on…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
Negative streamer ionization fronts in nitrogen under normal conditions are investigated both in a particle model and in a fluid model in local field approximation. The parameter functions for the fluid model are derived from swarm…