相关论文: A molecular dynamics simulation study on the frust…
In bubble-assisted Liquid HoleMultipliers(LHM), developed for noble-liquid radiation detectors, the stability of the bubble and the electro-mechanical properties of the liquid-to-gas interface play a dominant role in the detector…
The development of novel task-specific ionic liquids (ILs) represents an essential challenge in modern organic and physical chemistries. Recently we reported surface-active ILs contained the two well-known organic cations…
Here we investigate a limiting case of the theory for aggregation and gelation in the electrical double layer (EDL) of ionic liquids (ILs). The limiting case investigated only accounts for ion pairs, ignoring the possibility of larger…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
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…
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molecular-scale mechanisms underlying these effects remain poorly…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
Janus phoretic colloids (JPs) self-propel as a result of self-generated chemical gradients and exhibit spontaneous nontrivial dynamics within phoretic suspensions, on length scales much larger than the microscopic swimmer size. Such…
The study employed MD simulations to investigate the interactions between a <110> super-edge dislocation, consisting of the four Shockley partials, and interstitial dislocation loops (IDLs) in irradiated L12-Ni3Al. Accounting for symmetry…
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the…
The nonlinear interaction between electromagnetic waves and plasmas attracts significant attention in astrophysics because it can affect the propagation of Fast Radio Bursts (FRBs) -- luminous millisecond-duration pulses detected at radio…
Two-dimensional direct numerical simulations of planar laminar premixed ammonia/hydrogen/air flames are conducted for a wide range of equivalence ratios, hydrogen ($\rm H_2$) fractions in the fuel blend, pressures, and unburned temperatures…
We perform exact coupled-channels calculations, taking into account properly the effects of Coulomb coupling and the finite excitation energy of collective excitations in the colliding nuclei, for three Fm formation reactions, $^{37}$Cl +…
The shell correction is proposed in the improved isospin dependent quantum molecular dynamics (ImIQMD) model, which plays an important role in heavy-ion fusion reactions near Coulomb barrier. By using the ImIQMD model, the static and…
We study Ising antiferromagnets that have nearest-neighbour interactions on multilayer triangular lattices with frustrated ($abc$ and $abab$) stacking, and make comparisons with the unfrustrated ($aaa$) stacking. If interlayer couplings are…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
We use computer simulations to study the relaxation dynamics of a model for oil-in-water microemulsion droplets linked with telechelic polymers. This system exhibits both gel and glass phases and we show that the competition between these…
We present a theoretical study of the influence of the molecular geometry of the cation on the response of ionic liquid (IL) to confinement and mechanical strain. The so-called {\it tailed} model includes a large spherical anion and…