Related papers: Dynamical properties of liquid lithium above melti…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
We report extensive simulations of liquid supercooled states for a simple three-sites molecular model, introduced by Lewis and Wahnstr"om [L. J. Lewis and G. Wahnstr"om, Phys. Rev. E 50, 3865 (1994)] to mimic the behavior of…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
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…
Experimental data on the viscosity and self-diffusion coefficient of two metallic compounds in their fluid phases, i.e. potassium and thallium, are modeled using the translational elastic mode theory which has been successfully applied to…
The static and dynamic properties of the alkaline-earth atoms in their metastable state are computed in a configuration interaction approach with a semi-empirical model potential for the core. Among the properties determined are the scalar…
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…
Whether the glass transition is caused by an underlying singularity or is a purely kinetic phenomenon is a significant outstanding question. Studying an atomistic glass former, we introduce a sampling method to access temperatures…
Wetting phenomena are relevant in several technological applications, particularly those involving hydrophobic or hydrophilic surfaces. Many substrates support multiple wetting states depending on surface conditions or droplet history, a…
Molecular dynamics simulations are performed to study the lithium jumps in LiPO3 glass. In particular, we calculate higher-order correlation functions that probe the positions of single lithium ions at several times. Three-time correlation…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
Energy spectra, electron densities, pair correlation functions and heat capacity of a quantum-dot lithium in zero external magnetic field (a system of three interacting two-dimensional electrons in a parabolic confinement potential) are…
One important way to characterize the states having a gauge symmetry spontaneously broken over multibands should be to look at their collective excitation modes. We find that a three-band system has multiple Leggett modes with significantly…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
The mechanical properties of cells, which influence the properties of the tissue they belong to, are controlled by various mechanisms. Bi et al. theoretically demonstrated that density-independent rigidity transition occurs in…
Ionic liquids (ILs) gain much interest as possible electrolytes in the next generation of mixed-solid Li-ion batteries. However, such properties of ionic liquids as melting transition, diffusion, strength and structure of hydrogen bond…
The aim of this paper is to calculate the time dependence of the mean position (and orientation) of a fluid particle when a fluid system at thermodynamic equilibrium is submitted to a mechanical action. The starting point of this novel…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
Multiparticle collision dynamics (MPCD) enables to simulate fluid dynamics including both hydrodynamics and thermal fluctuations. Its main use concerns complex fluids, where the solvent interacts with concentrated solutes, may they be…