We present the ReaxFF reactive force field developed to provide a first-principles-based description of oxygen ion transport through yttria-stabilized zirconia (YSZ) solid oxide fuel cell (SOFC) membranes. All parameters for ReaxFF were optimized to reproduce quantum mechanical (QM) calculations on relevant condensed phase and cluster systems. We validated the use of ReaxFF for fuel cell applic...

The identification of any enzyme in broken cells as a participant in membrane transport has not been reported. In this paper an enzymatic activity has been so identified through a demonstration that an unusual constellation of characteristics is common to it and to a transport system. Evidence is presented that an adenosine triphosphatase in broken human erythrocyte membranes is a part of the s...

Ion transport of multi-ionic solutions through layered electrolyte and polyelectrolyte structures are relevant in a large variety of technical systems such as micro and nanofluidic devices, sensors, batteries and large desalination process systems. We report a new direct numerical simulation model coined EnPEn: it allows to solve a set of first principle equations to predict for multiple ions t...

The identification of any enzyme in broken cells as a participant in membrane transport has not been reported. In this paper an enzymatic activity has been so identified through a demonstration that an unusual constellation of characteristics is common to it and to a transport system. Evidence is presented that an adenosine triphosphatase in broken human erythrocyte membranes is a part of the s...

Selective ion transport across membranes is critical to the performance of many electrochemical energy storage devices. While design strategies enabling ion-selective transport are well-established, enhancements in membrane selectivity are made at the expense of ionic conductivity. To design membranes with both high selectivity and high ionic conductivity, there are cues to follow from biologic...

Replacing passive ion-exchange membranes, like Nafion, with membranes that use light to drive ion transport would allow membranes in photoelectrochemical technologies to serve in an active role. Toward this, we modified perfluorosulfonic acid ionomer membranes with organic pyrenol-based photoacid dyes to sensitize the membranes to visible light and initiate proton transport. Covalent modificati...

Ion transport is the major determining factor of salinity tolerance in plants. A simple scheme of a plant cell with ion fluxes provides basic understanding of ion transport and the corresponding changes of ion concentrations under salinity. The review describes in detail basic principles of ion transport for a plant cell, introduces set of transporters essential for sodium and potassium uptake ...