相关论文: Quantum molecular dynamic simulations of warm dens…

We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…

We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…

We demonstrate buffer gas cooling of carbon atoms to cryogenic temperatures. By employing pulsed two-photon excitation followed by vacuum ultraviolet fluorescence detection, we measured the arrival time distribution of the ablated carbon…

Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the…

The quantum dynamics of colliding Bose-Einstein condensates with 150 000 atoms are simulated directly from the Hamiltonian using the stochastic positive-P method. Two-body correlations between the scattered atoms and their velocity…

Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203…

Carbon monoxide (CO) and nitrous oxide (N2O) both undergo profound structural and chemical transformations when compressed. While their individual high-P/T phase diagrams have been mapped in considerable detail, comparatively little…

In the present paper we perfomrm molecular dynamics simulation of liquid carbon with a machine-learning potential GAP-20. We show that within the framework of this model carbon demonstrates a relatively low critical temperature, which can…

We present the results from three dimensional hydrodynamical simulations of decaying high-speed turbulence in dense molecular clouds. We compare our results, which include a detailed cooling function, molecular hydrogen chemistry and a…

Atomistic simulations provide a meaningful way to determine the physico-chemical properties of liquids in a consistent theoretical framework. This approach takes on particular usefulness for the study of molten carbonates, in a context…

We give an updated overview of both weak and strong coupling methods to describe the approach to a plasma described by viscous hydrodynamics, a process now called hydrodynamisation. At weak coupling the very first moments after a heavy ion…

We compute an approximate set of longitudinal quasiparticle modes for a hydrogen condensate as produced in the MIT experiments. An expansion in quasiparticles using a simple one-dimensional Bogoliubov picture shows however that at the high…

Mixtures of light elements with heavy elements are important in inertial confinement fusion and planetary science. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density…

We used the Atacama Pathfinder Experiment (APEX) 12 m telescope to observe the J_KaKc=3_03-2_02, 3_22-2_21, and 3_21-2_20 transitions of para-H_2CO at 218 GHz simultaneously to determine kinetic temperatures of the dense gas in the central…

The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…

We investigate the nucleation of carbon dioxide (CO$_2$) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPPE models for water and CO$_2$ respectively. We work at 400…

We propose a microscopic simulation for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with the meson exchange potentials between quarks, we construct nucleons and…

The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…

Climate change and global warming are among the most significant issues that humanity is currently facing, and also among the issues that pose the greatest threats to all mankind. These issues are primarily driven by abnormal increases in…

The principal Hugoniot for liquid hydrogen was obtained up to 55 GPa under laser-driven shock loading. Pressure and density of compressed hydrogen were determined by impedance-matching to a quartz standard. The shock temperature was…