Search results for "quantum molecular dynamics"
showing 4 items of 4 documents
Liquid-liquid phase coexistence in gold clusters. 2D or not 2D?
2006
The thermodynamics of gold cluster anions (${\mathrm{Au}}_{N}^{\ensuremath{-}}$, $N=11,\dots{},14$) is investigated using quantum molecular dynamics. Our simulations suggest that ${\mathrm{Au}}_{N}^{\ensuremath{-}}$ may exhibit a novel, freestanding planar liquid phase which dynamically coexists with a normal three-dimensional liquid. Upon cooling with experimentally realizable cooling rates, the entropy-favored three-dimensional liquid clusters often supercool and solidify into the ``wrong'' dimensionality. This indicates that experimental validation of theoretically predicted ${\mathrm{Au}}_{N}^{\ensuremath{-}}$ ground states might be more complicated than hitherto expected.
A first estimate of $\eta/s$ in Au+Au reactions at E$_{\rm lab}=1.23$ $A$GeV
2020
The HADES experiment at GSI has recently provided data on the flow coefficients $v_1,...,v_4$ for protons in Au+Au reactions at $E_{\rm lab} = 1.23$~$A$GeV (or $\sqrt{s_\mathrm{NN}}=2.4$ GeV). This data allows to estimate the shear viscosity over entropy ratio, $\eta/s$ at low energies via a coarse graining analysis of the UrQMD transport simulations of the flow harmonics in comparison to the experimental data. By this we can provide for the first time an estimate of $\eta/s\approx0.65\pm0.15$ (or $(8\pm2)\,(4\pi)^{-1}$) at such low energies.
Plenty of motion at the bottom: atomically thin liquid gold membrane
2015
The discovery of graphene some ten years ago was the first proof of a free-standing two-dimensional (2D) solid phase. Here, using quantum molecular dynamics simulations of nanoscale gold patches suspended in graphene pores, we predict the existence of an atomically thin, free-standing 2D liquid phase. The liquid phase, enabled by the exceptional planar stability of gold due to relativistic effects, demonstrates extreme fluxionality of metal nanostructures and opens possibilities for a variety of nanoscale phenomena.
Ab Initio Phase Diagram of Chromium to 2.5 TPa
2022
Chromium possesses remarkable physical properties such as hardness and corrosion resistance. Chromium is also a very important geophysical material as it is assumed that lighter Cr isotopes were dissolved in the Earth’s molten core during the planet’s formation, which makes Cr one of the main constituents of the Earth’s core. Unfortunately, Cr has remained one of the least studied 3d transition metals. In a very recent combined experimental and theoretical study (Anzellini et al., Scientific Reports, 2022), the equation of state and melting curve of chromium were studied to 150 GPa, and it was determined that the ambient body-centered cubic (bcc) phase of crystalline Cr re…