Related papers: Multiscale modeling of a rectifying bipolar nanopo…
In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the…
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…
A discrete multistate kinetic model for water-wire proton transport is constructed and analyzed using Monte-Carlo simulations. The model allows for each water molecule to be in one of three states: oxygen lone pairs pointing leftward,…
We model and simulate a nanopore sensor that selectively binds analyte ions. This binding leads to the modulation of the local concentrations of the ions of the background electrolyte (KCl), and, thus, to the modulation of the ionic current…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…
Thin-film-based nanoporous membrane technologies exploit evaporation to efficiently cool microscale and nanoscale electronic devices. At these scales, when domain sizes become comparable to the mean free path in the vapour, traditional…
Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…
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 investigate a model nanopore sensor that is able to detect analyte ions that are present in the electrolyte solution in very small concentrations. The nanopore selectively binds the analyte ions with which the local concentrations of the…
Numerical simulations for flow and transport in subsurface porous media often prove computationally prohibitive due to property data availability at multiple spatial scales that can vary by orders of magnitude. A number of model order…
In this paper, we introduce a mathematical model to describe the nanoparticles transport carried by a two-phase flow in a porous medium including gravity, capillary forces and Brownian diffusion. Nonlinear iterative IMPES scheme is used to…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…
We study a model nanopore sensor with which a very low concentration of analyte molecules can be detected on the basis of the selective binding of the analyte molecules to the binding sites on the pore wall. The bound analyte ions partially…
First, two examples of 1D distributed port-Hamiltonian systems with dissipation, given in explicit (descriptor) form, are considered: the Dzekster model for the seepage of underground water and a nanorod model with non-local viscous…
Innovative membrane technologies optimally integrated into large separation process plants are essential for economical water treatment and disposal. However, the mass transport through membranes is commonly described by nonlinear…
Fundamental understanding of ionic transport at the nanoscale is essential for developing biosensors based on nanopore technology and new generation high-performance nanofiltration membranes for separation and purification applications. We…
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…