Release dynamics of nanodiamonds created by laser-driven shock-compression of polyethylene terephthalate.

Laser-driven dynamic compression experiments of plastic materials have found surprisingly fast formation of nanodiamonds (ND) via X-ray probing. This mechanism is relevant for planetary models, but could also open efficient synthesis routes for tailored NDs. We investigate the release mechanics of compressed NDs by molecular dynamics simulation of the isotropic expansion of finite size diamond from different P-T states. Analysing the structural integrity along different release paths via molecular dynamic simulations, we found substantial disintegration rates upon shock release, increasing with the on-Hugnoiot shock temperature. We also find that recrystallization can occur after the expansion and hence during the release, depending on subsequent cooling mechanisms. Our study suggests higher ND recovery rates from off-Hugoniot states, e.g., via double-shocks, due to faster cooling. Laser-driven shock compression experiments of polyethylene terephthalate (PET) samples with in situ X-ray probing at the simulated conditions found diamond signal that persists up to 11 ns after breakout. In the diffraction pattern, we observed peak shifts, which we attribute to thermal expansion of the NDs and thus a total release of pressure, which indicates the stability of the released NDs.

Mixture of hydrogen and methane under planetary interior conditions.

We employ first-principles molecular dynamics simulations to provide equation-of-state data, pair distribution functions (PDFs), diffusion coefficients, and band gaps of a mixture of hydrogen and methane under planetary interior conditions as relevant for Uranus, Neptune, and similar icy exoplanets. We test the linear mixing approximation, which is fulfilled within a few percent for the chosen P-T conditions. Evaluation of the PDFs reveals that methane molecules dissociate into carbon clusters and free hydrogen atoms at temperatures greater than 3000 K. At high temperatures, the clusters are found to be short-lived. Furthermore, we calculate the electrical conductivity from which we derive the non-metal-to-metal transition region of the mixture. We also calculate the electrical conductivity along the P-T profile of Uranus [N. Nettelmann et al., Planet. Space Sci., 2013, 77, 143-151] and observe the transition of the mixture from a molecular to an atomic fluid as a function of the radius of the planet. The density and temperature ranges chosen in our study can be achieved using dynamic shock compression experiments and seek to aid such future experiments. Our work also provides a relevant data set for a better understanding of the interior, evolution, luminosity, and magnetic field of the ice giants in our solar system and beyond.

Diamond formation kinetics in shock-compressed C─H─O samples recorded by small-angle x-ray scattering and x-ray diffraction.

Extreme conditions inside ice giants such as Uranus and Neptune can result in peculiar chemistry and structural transitions, e.g., the precipitation of diamonds or superionic water, as so far experimentally observed only for pure C─H and H2O systems, respectively. Here, we investigate a stoichiometric mixture of C and H2O by shock-compressing polyethylene terephthalate (PET) plastics and performing in situ x-ray probing. We observe diamond formation at pressures between 72 ± 7 and 125 ± 13 GPa at temperatures ranging from ~3500 to ~6000 K. Combining x-ray diffraction and small-angle x-ray scattering, we access the kinetics of this exotic reaction. The observed demixing of C and H2O suggests that diamond precipitation inside the ice giants is enhanced by oxygen, which can lead to isolated water and thus the formation of superionic structures relevant to the planets' magnetic fields. Moreover, our measurements indicate a way of producing nanodiamonds by simple laser-driven shock compression of cheap PET plastics.

Gibbs-ensemble Monte Carlo simulation of H2-H2O mixtures.

The miscibility gap in hydrogen-water mixtures is investigated by conducting Gibbs-ensemble Monte Carlo simulations with analytical two-body interaction potentials between the molecular species. We calculate several demixing curves at pressures below 150 kbar and temperatures of 1000 K ≤T≤ 2000 K. Despite the approximations introduced by the two-body interaction potentials, our results predict a large miscibility gap in hydrogen-water mixtures at similar conditions as found in experiments. Our findings are in contrast to those from ab initio simulations and provide a renewed indication that hydrogen-water immiscibility regions may have a significant impact on the structure and evolution of ice giant planets like Uranus and Neptune.

Gibbs-ensemble Monte Carlo simulation of H_{2}-He mixtures.

We explore the performance of the Gibbs-ensemble Monte Carlo simulation technique by calculating the miscibility gap of H_{2}-He mixtures with analytical exponential-six potentials. We calculate several demixing curves for pressures up to 500 kbar and for temperatures up to 1800K and predict a H_{2}-He miscibility diagram for the solar He abundance for temperatures up to 1500K and determine the demixing region. Our results are in good agreement with ab initio simulations in the nondissociated region of the phase diagram. However, the particle number necessary to converge the Gibbs-ensemble Monte Carlo method is yet too large to offer a feasible combination with ab initio electronic structure calculation techniques, which would be necessary at conditions where dissociation or ionization occurs.