Ion Transport, Selectivity, and Electronic Polarization in Fluoride Channels

Fluoride channels (Fluc) export toxic F- from the cytoplasm. Crystallography and mutagenesis have identified several conserved residues crucial for fluoride transport, but the transport mechanism at the molecular level has remained elusive. Herein we have applied constant-pH molecular dynamics and free energy sampling methods to investigate fluoride transfer through a Fluc protein from Escherichia coli. We find that fluoride is facile to transfer in its charged form, i.e., F-, by traversing through a non-bonded network. The extraordinary F- selectivity is gained by the hydrogen-bonding capability of the central binding site and the Coulombic filter at the channel entrance. The F- transfer rate calculated using an electronically polarizable force field is significantly more accurate compared to the experimental value than that calculated using a more standard additive force field, suggesting an essential role for electronic polarization in the F- - Fluc interactions.

Spinristor: A Swiss Army Knife of Molecular Electronics

Here, we propose and provide in silico proof of concept of a spinristor; a new molecular electronic component that combines a spin-filter, a rectifier, and a switch, in a single molecule for in-memory processing. It builds on the idea of an open-shell transition metal ion enclosed within an elliptical fullerene connected to the source, drain, and a pair of gate electrodes. The spin- and electronic polarization due to the enclosed metal leads to differential rectification of the electrons at low voltages applied between the source-drain electrodes, VSD. The position of the encapsulated ion can be switched by a combination of a high VSD and a voltage applied between gate electrodes, VG, to switch the direction of the rectification and spin-filtering ratio. The system can thus be used as a switching rectifier and spin-filter, a spinristor. To the best of our knowledge, such a system has no macroscopic counterpart in electronics.

A van der Waals interface that creates in-plane polarization and a spontaneous photovoltaic effect

Van der Waals interfaces can be formed by layer stacking without regard to lattice constants or symmetries of individual building blocks. We engineered the symmetry of a van der Waals interface of tungsten selenide and black phosphorus and realized in-plane electronic polarization that led to the emergence of a spontaneous photovoltaic effect. Spontaneous photocurrent was observed along the polar direction and was absent in the direction perpendicular to it. The observed spontaneous photocurrent was explained by a quantum-mechanical shift current that reflects the geometrical and topological electronic nature of this emergent interface. The present results offer a simple guideline for symmetry engineering that is applicable to a variety of van der Waals interfaces.

MODELING THE ELECTRONIC CHARACTERISTICS OF ELECTRICAL CERAMICS. PART. II

The efficiency of mathematical modeling of the operational frequency spectra of composite materials caused by the processes of elastic electronic polarization is examined. The second part of the paper presents the results of modeling the electronic properties of pure oxides.

MODELING THE ELECTRONIC CHARACTERISTICS OF ELECTRICAL CERAMICS. PART III

The efficiency of mathematical modeling of composite materials operational frequency spectra, caused by the processes of elastic electronic polarization is examined. The results of modeling the electronic properties of pure oxides are presented in the second part of the paper.