Monte-Carlo methods for NLTE spectral synthesis of supernovae

We present JEKYLL, a new code for modelling of supernova (SN) spectra and lightcurves based on Monte-Carlo (MC) techniques for the radiative transfer. The code assumes spherical symmetry, homologous expansion and steady state for the matter, but is otherwise capable of solving the time-dependent radiative transfer problem in non-local-thermodynamic-equilibrium (NLTE). The method used was introduced in a series of papers by Lucy, but the full time-dependent NLTE capabilities of it have never been tested. Here, we have extended the method to include non-thermal excitation and ionization as well as charge-transfer and two-photon processes. Based on earlier work, the non-thermal rates are calculated by solving the Spencer-Fano equation. Using a method previously developed for the SUMO code, macroscopic mixing of the material is taken into account in a statistical sense. In addition, a statistical Markov-chain model is used to sample the emission frequency, and we introduce a method to control the sampling of the radiation field. Except for a description of JEKYLL, we provide comparisons with the ARTIS, SUMO and CMFGEN codes, which show good agreement in the calculated spectra as well as the state of the gas. In particular, the comparison with CMFGEN, which is similar in terms of physics but uses a different technique, shows that the Lucy method does indeed converge in the time-dependent NLTE case. Finally, as an example of the time-dependent NLTE capabilities of JEKYLL, we present a model of a Type IIb SN, taken from a set of models presented and discussed in detail in an accompanying paper. Based on this model we investigate the effects of NLTE, in particular those arising from non-thermal excitation and ionization, and find strong effects even on the bolometric lightcurve. This highlights the need for full NLTE calculations when simulating the spectra and lightcurves of SNe.Comment: Accepted for publication by Astronomy & Astrophysic

Thermal conductivity measurements of proton-heated warm dense aluminum.

Thermal conductivity is one of the most crucial physical properties of matter when it comes to understanding heat transport, hydrodynamic evolution, and energy balance in systems ranging from astrophysical objects to fusion plasmas. In the warm dense matter regime, experimental data are very scarce so that many theoretical models remain untested. Here we present the first thermal conductivity measurements of aluminum at 0.5-2.7 g/cc and 2-10 eV, using a recently developed platform of differential heating. A temperature gradient is induced in a Au/Al dual-layer target by proton heating, and subsequent heat flow from the hotter Au to the Al rear surface is detected by two simultaneous time-resolved diagnostics. A systematic data set allows for constraining both thermal conductivity and equation-of-state models. Simulations using Purgatorio model or Sesame S27314 for Al thermal conductivity and LEOS for Au/Al release equation-of-state show good agreement with data after 15 ps. Discrepancy still exists at early time 0-15 ps, likely due to non-equilibrium conditions

Continuum Electrostatics Analysis of the Kok Cycle of Photosystem II

The Kok cycle is catalytic process by which the oxygen-evolving complex (OEC) of photosystem II (PSII) oxidizes two water molecules forming oxygen. Four OEC oxidation states (S0 to S3) in the Kok cycle precede the final product formation in the S4 state. Here a semi-empirical classical electrostatics analysis is applied to S0 to S3 states of the OEC is used to estimate the electrochemical midpoints for each S-state transition and the proton loss coupled to oxidation. To account for geometrical rearrangement within the cluster during Kok cycle optimized QM/MM geometries are used for each S state. To obtain the electrochemical midpoint potentials for each transition, the obtained results for consecutive states are averaged using LRA methodology. Protonation state changes between S-states are determined as a function of pH. The role of tyrosine Z (Yz) oxidation is investigated. Light absorption by P680, followed by its oxidation, initiates the overall PSII reaction. Prior to each S state transition Yz is oxidized by P680+, leaving His190+Yz•. The manner in which His190+Yz• shifts the OEC redox potential and proton release is determined in the S0 to S3 states