Related papers: Path Entropy-driven Design of Solid-State Electrol…
A typical strategy of realizing an adiabatic change of a many-particle system is to vary parameters very slowly on a time scale $t_\text{r}$ much larger than intrinsic equilibration time scales. In the ideal case of adiabatic state…
The penetration of dendrites in ceramic lithium conductors severely constrains the development of solid-state batteries (SSBs) while its nanoscopic origin remain unelucidated. We develop an in-situ nanoscale electrochemical characterization…
Mapping the electrostatic potential (ESP) distribution around ions in electrolyte solution is crucial for the establishment of a microscopic understanding of electrolyte solution properties. For solutions in the bulk phase, it has not been…
Emerging applications in autonomy require control techniques that take into account uncertain environments, communication and sensing constraints, while satisfying highlevel mission specifications. Motivated by this need, we consider a…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
Smoothed particle hydrodynamics (SPH) is typically used for barotropic fluids, where the pressure depends only on the local mass density. Here, we show how to incorporate the entropy into the SPH, so that the pressure can also depend on the…
Solid-state electrolytes, by enabling lithium metal anodes, may significantly increase the energy density of current lithium-ion batteries. However, similar to their liquid counterparts, these hard and stiff electrolytes can still be…
Inference-time steering enables pretrained diffusion/flow models to be adapted to new tasks without retraining. A widely used approach is the ratio-of-densities method, which defines a time-indexed target path by reweighting…
We aim at quantitatively determining transport parameters like conductivity, mean free path, etc., for simple models of spatially completely disordered quantum systems, comparable to the systems which are sometimes referred to as Lifshitz…
The argyrodite sulfides are getting more and more attractive as highly promising solid-state electrolytes (SSEs) for high-performance all-solid-state batteries (ASSBs), owing to their high ionic conductivity, adequate plasticity, and decent…
Entanglement entropy in Deep Inelastic Scattering (DIS) from the DIS structure functions has emerged as a novel tool for probing observable quantities. The method proposed by Kharzeev-Levin to determine entanglement entropy in DIS from…
Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…
Estimating the entropy of a discrete random variable is a fundamental problem in information theory and related fields. This problem has many applications in various domains, including machine learning, statistics and data compression. Over…
We theoretically investigate electron spin injection and spin-polarization sensitive current detection at Schottky contacts between a ferromagnetic metal and an n-type or p-type semiconductor. We use spin-dependent continuity equations and…
Finding new ionic conductors that enable significant advancements in the development of energy-storage devices is a challenging goal of current material science. Aside of material classes as ionic liquids or amorphous ion conductors, the…
Understanding the performance of electrochemical energy storage systems requires probing the electrochemical properties at each layer and interface during cell operation. While traditional onboard and operando methods can measure impedance,…
A rigorous derivation of nonequilibrium entropy production via the path-integral formalism is presented. Entropy production is defined as the entropy change piled in a heat reservoir as a result of a nonequilibrium thermodynamic process. It…
This paper extends the high-order entropy stable (ES) adaptive moving mesh finite difference schemes developed in [14] to the two- and three-dimensional (multi-component) compressible Euler equations with the stiffened equation of state.…
Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed that low conductivities in these materials result primarily…
The Entropic Optimal Transport (EOT) problem and its dynamic counterpart, the Schr\"odinger bridge (SB) problem, play an important role in modern machine learning, linking generative modeling with optimal transport theory. While recent…