Related papers: A molecular dynamics simulation study on the frust…
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in…
We use numerical simulations of turbulent cluster-forming regions to study the nature of dense filamentary structures in star formation. Using four hydrodynamic and magnetohydrodynamic simulations chosen to match observations, we identify…
Machine learned interaction potentials (MLIPs) have become a critical component of large-scale, high-quality simulations for a range of chemical and biochemical systems. Yet, despite their in-distribution accuracy, molecular dynamics…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Implicit solvent, coarse-grained models with pairwise interactions can access the largest length and time scales in molecular dynamics simulations, owing to the absence of interactions with a huge number of solvent particles, the smaller…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
Turbulent flows have been used for millennia to mix solutes; a familiar example is stirring cream into coffee. However, many energy, environmental, and industrial processes rely on the mixing of solutes in porous media where confinement…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We present results of collisions of $^{90}$Zr+$^{90}$Zr and $^{96}$Zr+$^{96}$Zr obtained within time-dependent density functional theory (TDDFT) extended to superfluid systems, known as time-dependent superfluid local density approximation…
In this work, we investigate the excited-state solute and solvation structure of $\mathrm{[Ru(bpy)_3]^{2+}}$, $\mathrm{[Fe(bpy)_3]^{2+}}$, $\mathrm{[Fe(bmip)_2]^{2+}}$ and $\mathrm{[Cu(phen)_2]^{+}}$ (bpy=2,2'-pyridine;…
For the first time, the precise data on the above barrier fusion (capture) cross-sections for the reactions involving spherical colliding nuclei are quantitatively analyzed using the relativistic mean-field effective interaction. The…
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…
Recent experimental results by the Surface Force Apparatus (SFA) have identified a dramatic deviation from previously established theories of simple electrolytes. This deviation, referred to as anomalous underscreening, suggests that the…
The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…
The dynamical properties of a three dimensional model glass, the frustrated Ising lattice gas (FILG) are studied by Monte Carlo simulations. We present results of compression experiments, where the chemical potential is either slowly or…
Due to the toxic and flammable problems of organic electrolytes, the study on concentrated aqueous system for lithium ion batteries (LIBs) has attracted wide attention. In this paper, by molecular dynamics simulations, the CH3COOLi aqueous…
The lattice Boltzmann method (LBM) is routinely employed in the simulation of complex multiphase flows comprising bulk phases separated by non-ideal interfaces. LBM is intrinsically mesoscale with an hydro-dynamic equivalence popularly set…
The interaction between two co-propagating electrostatic wavepackets characterized by arbitrary carrier wavenumber is considered. A one-dimensional (1D) non-magnetized plasma model is adopted, consisting of a cold inertial ion fluid…
Antagonistic salts are salts which consist of hydrophilic and hydrophobic ions. In a binary mixture of water and organic solvent, these ions preferentially dissolve into different phases. We investigate the effect of an antagonistic salt,…
Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems still remains a challenge. In this work, we train a…