相关论文: Irreversibility and hysteresis in redox molecular …
Transport of molecular motors, stimulated by interactions with specific links between consecutive binding sites (called ``bridges''), is investigated theoretically by analyzing discrete-state stochastic ``burnt-bridge'' models. When an…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The stability of a flow of an electrically conducting, incompressible fluid in a channel with an imposed uniform wall-normal magnetic field and electrically insulating walls is studied using linear stability analysis and direct numerical…
We construct the holographic renormalization group (RG) flow of thermo-electric conductivities when the translational symmetry is broken. The RG flow is probed by the intrinsic observers hovering on the sliding radial membranes. We obtain…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…
Hysteresis is a general phenomenon regularly observed in measurements of various materials properties such as magnetism, elasticity, capillary pressure, adsorption, battery voltage etc. Usually, the hysteretic behaviour is an intrinsic…
Vortices confined to superconducting easy flow channels with periodic constrictions exhibit reversible oscillations in the critical current at which vortices begin moving as the external magnetic field is varied. This commensurability…
Porous electrodes are a vital component of redox flow batteries, fuel cells and electrolyzers. We present a 3D digital twin for a porous electrode by direct numerical solution of the governing Navier-Stokes and Nernst-Planck equations for…
We study phase transitions of a system of particles on the one-dimensional integer lattice moving with constant acceleration, with a collision law respecting slower particles. This simple deterministic ``particle-hopping'' traffic flow…
In this paper, we present the Reduced Order Hysteretic Flux (ROHF) model to describe the relationship between time-varying transport current and internal magnetic flux for composite superconductors. The ROHF model is parametrized using…
The coil-stretch transition in extensional flows of viscoelastic dilute polymer solutions is known to be associated with a strong hysteresis in molecular conformations and rheo-optical properties. At infinite dilution, hysteresis is caused…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Interfacial charge transfer is widely assumed to obey Butler-Volmer kinetics. For certain liquid-solid interfaces, Marcus-Hush-Chidsey theory is more accurate and predictive, but it has not been applied to porous electrodes. Here we report…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
We investigate the nonlinear current-voltage characteristic of mesoscopic conductors and the current generated through rectification of an alternating external bias. To leading order in applied voltages both the nonlinear and the rectified…
The longitudinal transport problem (the current is applied parallel to some bias magnetic field) in type-II superconductors is analyzed theoretically. Based on analytical results for simplified configurations, and relying on numerical…
We present a consistent theory of energy balance and conversion in a single-molecule junction with strong interactions between electrons on the molecular linker (dot) and phonons in the nuclear environment where the Marcus-type electron…
We use a simple iterative perturbation theory to study the singlet-triplet (ST) transition in lateral and vertical quantum dots, modeled by the non-equilibrium two-level Anderson model. To a great surprise, the region of stable perturbation…