Related papers: Universal Framework for Decomposing Ionic Transpor…
From a non-equilibrium thermodynamical framework for transport analysis based on Onsager's Regression Hypothesis, we derive the value function first described by Dirac for isotope separation. This application of the framework is interpreted…
Classical molecular dynamics and electro-diffusion theories have achieved profound success in elucidating ion selectivity and gating mechanisms. However, reconciling strict selectivity with high flux permeation in Angstrom-scaled biological…
We present a coupled Boltzmann and hydrodynamics approach to relativistic heavy ion reactions. This hybrid approach is based on the Ultra-relativistic Quantum Molecular Dynamics (UrQMD) transport approach with an intermediate hydrodynamical…
The work develops the structure-dynamic approach in nanoionics for detailed description of non-stationary ion-transport processes in irregular potential relief (direct problem) and interpretation of ionic properties and characteristics of…
The bulk macroscopic response of a system of particles or inclusions with field-induced forces is studied. The susceptibilities and transport coefficients in such a system are expressed as averages of a multiple scattering expansion. A…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
Predicting practical rates of ion transport from atomistic descriptors enables the rational design of materials, devices, and processes, which is especially critical to developing low-carbon energy technologies such as rechargeable…
Particle transport through an open, discrete 1-D channel against a mechanical or chemical bias is analyzed within a master equation approach. The channel, externally driven by time dependent site energies, allows multiple occupation due to…
Molecules with complex internal structure in time-dependent periodic potentials are studied by using short Rubinstein-Duke model polymers as an example. We extend our earlier work on transport in stochastically varying potentials to cover…
The conductivity of ionic solutions is arguably their most important trait, being widely used in electrochemical, biochemical, and environmental applications. The Debye-H\"uckel-Onsager theory successfully predicts the conductivity at very…
Mechanistic interpretability aims to explain neural model behaviour by reverse-engineering learned computational structure into human-understandable components. Without a formal framework, however, mechanistic explanations cannot be…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
Precise modeling and understanding of heat transport in the superionic phase are of great interest. Although simulations combining Green-Kubo (GK) molecular dynamics with machine-learned potentials (MLPs) stand as a promising approach,…
We introduce a framework for defining and interpreting collective mobility measures from spatially and temporally aggregated origin--destination (OD) data. Rather than characterizing individual behavior, these measures describe properties…
Understanding and predicting mobility dynamics in transportation networks is critical for infrastructure planning, resilience analysis, and traffic management. Traditional graph-based models typically assume memoryless movement, limiting…
While the properties of materials at microscopic scales are well described by fundamental quantum mechanical equations and electronic structure theories, the emergent behavior of mesoscopic or macroscopic composites is no longer governed…
The need to reason about uncertainty in large, complex, and multi-modal datasets has become increasingly common across modern scientific environments. The ability to transform samples from one distribution $P$ to another distribution $Q$…
An analytical analysis is presented of the transport and capture of magnetic micro/nano-particles in a magnetophoretic microsystem that consists of an array of integrated soft-magnetic elements embedded beneath a microfluidic channel. The…
We propose a novel optimal transport-based version of the Generalized Method of Moment (GMM). Instead of handling overidentification by reweighting the data to satisfy the moment conditions (as in Generalized Empirical Likelihood methods),…
The transition from reversible microdynamics to irreversible transport can be studied very efficiently with the help of the so-called projection method. We give a concise introduction to that method, illustrate its power by using it to…