相关论文: Inferring global dynamics from local structure in …
The paper presents a mean field theory of electrolyte solutions, extending the classical Debye-H\"{u}ckel-Onsager theory to provide a detailed description of the electrical conductivity in strong electrolyte solutions. The theory…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid…
Understanding the atomistic mechanism of ion conduction in solid electrolytes is critical for the advancement of all-solid-state batteries. Glass-ceramics, which undergo crystallization from a glass state, frequently exhibit unique…
Recent developments in machine learning have enabled accurate predictions of the dynamics of slow structural relaxation in glass-forming systems. However, existing machine-learning models for these tasks are mostly designed such that they…
We have investigated the charge carrier transport in organic molecular semiconductors. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge…
We study charge transport in an ionic solution in a confined nanoscale geometry in the presence of an externally applied electric field and immobile background charges. For a range of parameters, the ion current shows non-monotonic behavior…
The transport of water and protons in the cathode catalyst layer (CCL) of proton exchange membrane (PEM) fuel cells is critical for cell performance, but the underlying mechanism is still unclear. Herein, the ionomer structure and the…
Routinely navigating through an ever-changing and unsteady environment, and utilizing chemical energy, molecular motors transport the cell's crucial components, such as neurotransmitters and organelles. They generate force and pull cargo,…
A self-consistent mode coupling theory (MCT) with microscopic inputs of equilibrium pair correlation functions is developed to analyze electrolyte dynamics. We apply the theory to calculate concentration dependence of (i) time dependent ion…
Many different types of cellular cargos are transported bidirectionally along microtubules by teams of molecular motors. The motion of this cargo-motors system has been experimentally characterized in vivo as processive with rather…
Transport properties of degenerate relativistic electrons along quantizing magnetic fields in neutron star crusts are considered. A kinetic equation is derived for the spin polarization density matrix of electrons. Its solution does not…
We study the transport properties of dilute electrolyte solutions on the basis of the fluctuating hydrodynamic equation, which is a set of nonlinear Langevin equations for the ion densities and flow velocity. The nonlinearity of the…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…
Electron transport through a single-level quantum dot weakly coupled to Luttinger liquid leads is considered in the master equation approach. It is shown that for a weak or moderately strong interaction the differential conductance…
Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
Data-driven approaches to inferring the local structures responsible for plasticity in amorphous materials have made substantial contributions to our understanding of the failure, flow, and rearrangement dynamics of supercooled fluids. Some…
Electron transport through disordered quasi one-dimensional quantum systems is studied. Decoherence is taken into account by a spatial distribution of virtual reservoirs, which represent local interactions of the conduction electrons with…