相关论文: ab initio informed inelastic neutron scattering fo…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
LiF-NaF-ZrF4 multicomponent molten salts are identified as promising candidates for coolant salts in molten salt reactors and advanced high-temperature reactors. Herein, ab-initio molecular dynamics (AIMD) calculations were performed and…
Molten salts are high-temperature ionic liquids whose unique combination of strong Coulombic interactions, large polarizabilities, and high ionic conductivities makes them central to energy storage, metallurgy, and nuclear technology.…
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The…
Understanding ionic transport under strong confinement is crucial for the design of next-generation energy, catalytic, and information-processing materials; however, repeated field-driven ion motion often degrades conventional solid…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
Ion transport in concentrated electrolytes plays a fundamental role in electrochemical systems such as lithium ion batteries. Nonetheless, the mechanism of transport amid strong ion-ion interactions remains enigmatic. A key question is…
We develop a two dimensional, self-consistent, compressible fluid model to study evolution of Alfvenic modes in partially ionized astrophysical and space plasmas. The partially ionized plasma consists mainly of electrons, ions and…
Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite their candidacy for deployment in solar…
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…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is a powerful approach for modeling molten salts. However, standard exchange-correlation functionals often neglect dispersion interactions, introducing potential…
We investigate how neutral-ion collisional damping modifies the spectral properties and energy partition of compressible MHD turbulence using a suite of 3D two-fluid simulations. By systematically varying the neutral-ion coupling strength…
We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
A nonlinear time dependent fluid simulation model is developed that describes the evolution of magnetohydrodynamic waves in the presence of collisional and charge exchange interactions of a partially ionized plasma. The partially ionized…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
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,…
Ion channels selectively transport ions, yet the underlying mechanisms remain elusive. We propose a physical model based on the Driven Damped Harmonic Oscillator (DDHO), where self-organizing turbulent structures in the ionic flow generate…
Finite-amplitude low-frequency Alfv\'en waves are commonly found in plasma environments, such as space plasmas, and play a crucial role in ion heating. The nonlinear interaction between oblique Alfv\'en wave spectra and ions has been…