Related papers: Finite-bias electronic transport of molecules in w…
We show using molecular dynamics simulation that spatial confinement of water inside carbon nanotubes (CNT) substantially increases its boiling temperature and that a small temperature growth above the boiling point dramatically raises the…
We report electrical transport measurements through a semiconducting single-walled carbon nanotube (SWNT) with three additional top-gates. At low temperatures the system acts as a double quantum dot with large inter-dot tunnel coupling…
The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from…
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…
Single-molecule biosensing, with a promise of being applied in protein and DNA sequencing, could be achieved using tunneling current approach. Electrode-molecule-electrode tunneling current critically depends on whether molecular levels…
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with…
Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated…
Band-to-band tunneling (BTBT) devices have recently gained a lot of interest due to their potential for reducing power dissipation in integrated circuits. We have performed extensive simulations for the BTBT operation of carbon nanotube…
The electrical and optical response of a field-effect device comprising a network of semiconductor-enriched single-wall carbon nanotubes, gated with sodium chloride solution is investigated. Field-effect is demonstrated in a device that…
Heat transfer at the liquid/solid interface, especially at the nanoscale, has enormous importance in nanofluids. This study investigates liquid/solid interfacial thermal resistance and structure of the formed molecular nanolayer around a…
Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in…
Water, when confined at the nanoscale acquires extraordinary transport properties. And yet there is no direct experimental evidence of these properties at nanoscale resolution. Here, by using 2D NMR diffusion-relaxation (D-T2) and…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
In a theoretical study of gas adsorption on carbon nanotubes (CNT) nonequilibrium processes of ionization, polarization, surface diffusion and desorption of atoms are considered self-consistently. The approach is based on Zubarev's method…
Hydrated excess protons under hydrophobic confinement are a critical component of charge transport behavior and reactivity in nanoporous materials and biomolecular systems. Herein excess proton confinement effects are computationally…
Using molecular dynamics simulations, we predict an effect of chirality on the conduction of benzene molecules along the surface of carbon nanotubes (CNTs) subjected to a thermal gradient. The group drift velocity of the molecules is found…
In this letter we perform an experimental study of ionic transport and current fluctuations inside individual Carbon Nanotubes (CNT). The conductance exhibits a power law behavior at low salinity, with an exponent close to 1/3 versus the…
Combined diverse two-dimensional (2D) materials for semiconductor interfaces are attractive for electrically controllable carrier confinement to enable excellent electrostatic control. We investigated the transport characteristic in…
Molecular dynamics simulations are used to study the occupancy and flow of water through nanotubes comprised of hydrophobic and hydrophilic atoms, which are arranged on a honeycomb lattice to mimic functionalized carbon nanotubes (CNTs). We…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…