Related papers: Accurate Hydrogen Spectral Simulations with a Comp…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
Spectra of late-type stars are usually analyzed with static model atmospheres in local thermodynamic equilibrium (LTE) and a homogeneous plane-parallel or spherically symmetric geometry. The energy balance requires particular attention, as…
We compare the mass and internal distribution of atomic hydrogen (HI) in 2200 present-day central galaxies with M_star > 10^10 M_Sun from the 100 Mpc EAGLE Reference simulation to observational data. Atomic hydrogen fractions are corrected…
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…
The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Hydrodynamical cosmological simulations are a powerful tool for accurately predicting the properties of the intergalactic medium (IGM) and for producing mock skies that can be compared against observational data. However, the need to…
Real atomic systems, like the hydrogen atom in a magnetic field or the helium atom, whose classical dynamics are chaotic, generally present both discrete and continuous symmetries. In this letter, we explain how these properties must be…
We introduce density dependence of the cell size in cellular-automaton models for traffic flow, which allows a more precise correspondence between real-world phenomena and what observed in simulation. Also, we give an explicit calibration…
We perform a numerical simulation of the evolution of inhomogeneities with transverse profile in a collision of gravitational shockwaves in asymptotically anti-de Sitter spacetime. This constitutes a step closer towards an accurate…
The metallic regime of the hydrogen plasma is studied by ab initio Molecular Dynamics simulations, for classical protons and fully degenerate electrons, in the strong coupling regime of the protons. The breakdown of linear screening…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
We develop here a simple yet versatile model for nuclear fragmentation in heavy ion collisions. The model allows us to calculate thermodynamic properties such as phase transitions as well as the distribution of fragments at disassembly. In…
Simulations of molecular clouds often begin from highly idealised initial conditions, such as a uniform-density sphere with an artificially imposed turbulent velocity field. While the resulting structures may appear qualitatively similar to…
Mathematical modelling of ionic electrodiffusion and water movement is emerging as a powerful avenue of investigation to provide new physiological insight into brain homeostasis. However, in order to provide solid answers and resolve…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…