Related papers: Accurate Description of Ion Migration in Solid-Sta…
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,…
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…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
This study introduces a machine learning framework to predict the suitability of ionic liquids with unknown physical properties as propellants for electrospray thrusters based on their molecular structure. We construct a training dataset by…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning algorithms have been shown to be an…
Layered two-dimensional (2D) semiconductors have shown enhanced ion migration capabilities along their van der Waals (vdW) gaps and on their surfaces. This effect can be employed for resistive switching (RS) in devices for emerging…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
Floating gate SONOS (Silicon-Oxygen-Nitrogen-Oxygen-Silicon) transistors can be used to train neural networks to ideal accuracies that match those of floating point digital weights on the MNIST dataset when using multiple devices to…
Lithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics (MD) simulations to mimic the kinetics of lithium ions in ILs using [\emph{N}-methyl-\emph{N}-propylpyrrolidium…
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reactants and a balanced strength of intermediates' binding make…
Scanning ion conductance microscopy (SICM) can image the surface topography of specimens in ionic solutions without mechanical probe--sample contact. This unique capability is advantageous for imaging fragile biological samples but its…
Magnetic separation has emerged as an eco-friendly and sustainable technique with applications in water purification, chemical separation, biochemical, medical, and mining. In this study, we present, a combined experimental and theoretical…
In a current-carrying single-molecular junction (SMJ), a hierarchy of hybrid energy transport processes takes place under a highly nonequilibrium situation, including energy transfer from electrons to molecular vibrations via…
Modeling the ion concentration profile in nanochannel plays an important role in understanding the electrical double layer and electroosmotic flow. Due to the non-negligible surface interaction and the effect of discrete solvent molecules,…
In this work, a comprehensive research coupling experiment and computation has been performed to understand the phase transition of Na3SbS4 and to synthesize cubic Na3SbS4 (c-Na3SbS4), a high temperature phase of Na3SbS4 that is difficult…
Ion dynamics that drive the transport and thermophysical properties of molten salts are poorly understood due to challenges in precisely quantifying the spatial and temporal fluctuations of specific ions in highly disordered systems. While…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…