Related papers: Molecular Dynamics Simulations of Temperature Equi…
Quantum molecular dynamic (QMD) simulations are introduced to study the thermophysical properties of liquid deuterium under shock compression. The principal Hugoniot is determined from the equation of states, where contributions from…
We present a simulation of the cosmic evolution of the atomic and molecular phases of the cold hydrogen gas in about 3e7 galaxies, obtained by post-processing the virtual galaxy catalog produced by (De Lucia et al. 2007) on the Millennium…
We present models of turbulent mixing at the boundaries between hot (T~10^{6-7} K) and warm material (T~10^4 K) in the interstellar medium, using a three-dimensional magnetohydrodynamical code, with radiative cooling. The source of…
We have calculated the equation of states, the viscosity and self-diffusion coefficients, and electronic transport coefficients of beryllium in the warm dense regime for densities from 4.0 to 6.0 g/cm$^{3}$ and temperatures from 1.0 to 10.0…
Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular…
Local kinetic and chemical equilibration is studied for Au+Au collisions at 10.7 AGeV in the microscopic Ultrarelativistic Quantum Molecular Dynamics model (UrQMD). The UrQMD model exhibits dramatic deviations from equilibrium during the…
We evaluate various analytical models for the electron-ion energy transfer and compare the results to data from molecular dynamics (MD) simulations. The models tested includes energy transfer via strong binary collisions, Landau-Spitzer…
One considers the motion of a test particle in an homogeneous fluid in equilibrium at temperature $T$, undergoing dissipative collisions with the fluid particles. It is shown that the corresponding linear Boltzmann equation still posseses a…
We present a model for electron-ion transport in Warm Dense Matter that incorporates Coulomb coupling effects into the quantum Boltzmann equation of Uehling and Uhlenbeck through the use of a statistical potential of mean force. Although…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
Hydrous phases play a fundamental role in the deep-water cycle on Earth. Understanding their stability and thermoelastic properties is essential for constraining their abundance using seismic tomography. However, determining their elastic…
We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter…
With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…
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…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
Thermodynamic quantities of Coulomb plasmas consisting of point-like ions immersed in a compressible, polarizable electron background are calculated for ion charges Z=1 to 26 and for a wide domain of plasma parameters ranging from the…
In order to study the process of cooling in dark-matter (DM) halos and assess how well simple models can represent it, we run a set of radiative SPH hydrodynamical simulations of isolated halos, with gas sitting initially in hydrostatic…
Unveiling the thermal history of the intergalactic medium (IGM) at $4 \leq z \leq 5$ holds the potential to reveal early onset HeII reionization or lingering thermal fluctuations from HI reionization. We set out to reconstruct the IGM gas…