相关论文: Density-Diffusion Relationship in Soda-Lime Phosph…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
We introduce a three-dimensional lattice gas model to study the glass transition. In this model the interactions come from the excluded volume and particles have five arms with an asymmetrical shape, which results in geometric frustration…
The relaxations of conductivity have been studied in the glassy regime of a strongly disordered two-dimensional electron system in Si after a temporary change of carrier density during the waiting time t_w. Two types of response have been…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
The slow advance of a crack in sodo-silicate glasses was studied at nanometer scale by in situ and real time atomic force microscopy (AFM) in a well controlled atmosphere. An enhanced diffusion of sodium ions in the stress gradient field at…
A full understanding of glasses requires an accurate atomistic picture of the complex activated processes that constitute the low-temperature dynamics of these materials. To this end, we generate over five thousand activated events in…
It is experimentally shown that, depending on the carrier-concentration of the system $n$, the dynamics of electron-glasses either \textit{slows down }with increasing temperature or it is \textit{independent} of it. This also correlates…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…
We report the first large scale molecular dynamics simulations of the effect of the photoisomerization of probe molecules on the dynamics of a glassy molecular material. We show that the photoisomerization of the probe molecules induces the…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
In the present article, we have studied the effect of the salt concentration (LiPF6) on transport properties and ion dynamics of blend solid polymer electrolyte (PEO PAN) prepared by solution cast technique. Fourier transform infrared…
The static and the dynamic properties of a size-polydisperse model ionic liquid is studied using molecular dynamics simulations. Here, size of the anions is derived from a Gaussian distribution while keeping cation size fixed, resulting in…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
The topological nature of the disorder of glasses and supercooled liquids strongly affects their high-frequency dynamics. In order to understand its main features, we analytically studied a simple topologically disordered model, where the…
We explore the collective electronic excitations of bilayer molybdenum disulfide (MoS$_2$) using the density functional theory together with the random phase approximation. The many-body dielectric function and electron energy-loss spectra…
Elastic properties of soft, three-dimensional dimers, interacting through site-site n-inverse-power potential, are determined by computer simulations at zero temperature. The degenerate crystal of dimers exhibiting (Gaussian) size…
The physics of air-water interfaces plays a central role in modern theories of the hydrophobic effect. Implementing these theories, however, has been hampered by the difficulty of addressing fluctuations in the shape of such soft…
We use molecular dynamics simulations to unravel the physics underpinning the light-induced density changes caused by the dynamic trans-cis-trans isomerization cycles of azo-mesogens embedded in a liquid crystal polymer network, an…
Recent literature indicates that attractive interactions between particles of a dense liquid play a secondary role in determining its bulk mechanical properties. Here we show that, in contrast with their apparent unimportance to the bulk…