相关论文: Topological Graph-based Analysis of Solid-State Io…
Topological data analysis based on persistent homology has been applied to the molecular dynamics simulation for the fast ion-conducting phase ($\alpha$-phase) of AgI, to show its effectiveness on the ion-migration mechanism…
We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations. We vary the Al content…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Understanding ionic behaviour under external electric fields is crucial to develop electronic and energy-related devices using ion transport. In this study, we propose a neural network (NN) model to predict the Born effective charges of…
We developed a new approach comprised of different visualizations for the comparative spatio-temporal analysis of displacement processes in porous media. We aim to analyze and compare ensemble datasets from experiments to gain insight into…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
We present a systematic characterization of the fractal conduction pathways governing ionic transport in a non-crystalline solid below the glass-transition temperature. Using classical molecular dynamics simulations of lithium metasilicate,…
Topology identification and inference of processes evolving over graphs arise in timely applications involving brain, transportation, financial, power, as well as social and information networks. This chapter provides an overview of graph…
This paper proposes a graph-based approach to representing spatio-temporal trajectory data that allows an effective visualization and characterization of city-wide traffic dynamics. With the advance of sensor, mobile, and Internet of Things…
Transition graphs capture the memory and sequential response of multistable media, by specifying their evolution under external driving. Microscopically, collections of bistable elements, or hysterons, provide a powerful model for these…
Ion transport across solid solid interfaces is often slower than through the bulk of a material, impeding the charge and discharge rate of batteries. Designing highly conductive interfaces is challenging due to the need to probe ion…
Graph neural networks (GNNs) are designed to extract latent patterns from graph-structured data, making them particularly well suited for crystal representation learning. Here, we propose a GNN model tailored for estimating electronic…
Graph compression is a data analysis technique that consists in the replacement of parts of a graph by more general structural patterns in order to reduce its description length. It notably provides interesting exploration tools for the…
Solid-state ion conductors (SSICs) have emerged as a promising material class for electrochemical storage devices and novel compounds of this kind are continuously being discovered. High-throughout approaches that enable a rapid screening…
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
We introduce a rapid, accurate framework for computing atomic migration barriers in crystals by combining universal machine learning force fields (MLFFs) with 3D potential energy surface sampling and interpolation. Our method suppresses…
By modifying and calibrating an active vertex model to experiments, we have simulated numerically a confluent cellular monolayer spreading on an empty space and the collision of two monolayers of different cells in an antagonistic migration…
Large continuous-time Markov chains with exponentially small transition rates arise in modeling complex systems in physics, chemistry and biology. We propose a constructive graph-algorithmic approach to determine the sequence of critical…
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…
Structurally stable (rough) flows on surfaces have only finitely many singularities and finitely many closed orbits, all of which are hyperbolic, and they have no trajectories joining saddle points. The violation of the last property leads…