Related papers: Direct MD simulation of liquid-solid phase equilib…
By performing molecular dynamics simulations with up to 132 million coarse-grained particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the finite-size effects on diffusion of lipids, proteins, and carbon…
High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface…
We use a novel non-equilibrium algorithm to simulate steady-state fluid transport through a two-dimensional (2D) membrane due to a concentration gradient by molecular dynamics (MD) for the first time. We confirm that, as required by the…
In this study, three-dimensional simulations of a reacting hydrogen jet in supersonic crossflow using a structure-preserving discontinuous Galerkin (DG) formulation are examined. The hydrogen jet, with a momentum flux ratio of five, is…
Our knowledge of the circumgalactic medium (CGM) is mostly based on quasar absorption-line measurements. These have uncovered a multiphase medium that is likely highly turbulent, but constraints of this turbulence are limited to…
In the double-cone ignition (DCI) inertial confinement fusion scheme, head-on collision of high density plasma jets is one of the most distinguished feature when compared with other schemes. However, the application of traditional…
The oxygen self-diffusion coefficient in UO${_2}$ has been recently studied [Cooper et al. Solid State Ionics 282 (2015) 26-30] over a range of pressures (0-10GPa) and temperatures (300-1900K) by combining molecular dynamics calculations…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
We present the first detailed three-dimensional hydrodynamic implicit large eddy simulations of turbulent convection for carbon burning. The simulations start with an initial radial profile mapped from a carbon burning shell within a 15…
Two-dimensional (2D) pressure field estimation in molecular dynamics (MD) simulations has been done using three-dimensional (3D) pressure field calculations followed by averaging, which is computationally expensive due to 3D convolutions.…
We carry out direct numerical simulations of turbulent astrophysical media that explicitly track ionizations, recombinations, and species-by-species radiative cooling. The simulations assume solar composition and follows the evolution of…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
Aims: we seek to provide additional tests of the line formation of theoretical 3D solar photosphere models. In particular, we set out to test the spatially-resolved line formation at several viewing angles, from the solar disk-centre to the…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
Implementing multicomponent diffusion models in reacting-flow simulations is computationally expensive due to the challenges involved in calculating diffusion coefficients. Instead, mixture-averaged diffusion treatments are typically used…
Solar energetic ions are a known hazard to both spacecraft electronics and to manned space flights in interplanetary space missions that extend over a long period of time. A dipole-like magnetic field and a plasma source, forming a mini…
The ion populations most frequently adopted for diagnostics in collisional plasmas are derived from the density independent, coronal approximation. In higher density, lower temperature conditions, ionisation rates are enhanced once…
We perform for the first time a 3D hydrodynamics simulation of the evolution of the last minutes pre-collapse of the oxygen shell of a fast-rotating massive star. This star has an initial mass of 38 M$_\odot$, a metallicity of $\sim$1/50…