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At least 487 records · Page 27

Stellar Laboratories II. New Zn Iv and Zn v Oscillator Strengths and Their Validation in the Hot White Dwarfs G191-B2B and RE0503-289

Context. For the spectral analysis of high-resolution and high-signal-to-noise (SN) spectra of hot stars, state-of-the-art non-local thermodynamic equilibrium (NLTE) model atmospheres are mandatory. These are strongly dependent on the reliability of the atomic data that is used for their calculation. In a recent analysis of the ultraviolet (UV) spectrum of the DA-type white dwarf G191B2B,21 Zn iv lines were newly identified. Because of the lack of Zn iv data, transition probabilities of the isoelectronic Ge vi were adapted for a first, coarse determination of the photospheric Zn abundance.Aims. Reliable Zn iv and Zn v oscillator strengths are used to improve the Zn abundance determination and to identify more Zn lines in the spectra of G191B2B and the DO-type white dwarf RE 0503289. Methods. We performed new calculations of Zn iv and Zn v oscillator strengths to consider their radiative and collisional bound-bound transitions in detail in our NLTE stellar-atmosphere models for the analysis of the Zn iv v spectrum exhibited in high-resolution and high-SN UV observations of G191B2B and RE 0503289. Results. In the UV spectrum of G191B2B, we identify 31 Zn iv and 16 Zn v lines. Most of these are identified for the first time in any star. We can reproduce well almost all of them at log Zn 5.52 0.2 (mass fraction, about 1.7 times solar). In particular, the Zn iv Zn v ionization equilibrium, which is a very sensitive Teff indicator, is well reproduced with the previously determined Teff 60 000 2000 K and log g 7.60 0.05. In the spectrum of RE 0503289, we identified 128 Zn v lines for the first time and determined log Zn 3.57 0.2 (155 times solar). Conclusions. Reliable measurements and calculations of atomic data are a pre-requisite for stellar-atmosphere modeling. Observed Zn iv and Zn v line profiles in two white dwarf (G191B2B and RE 0503289) ultraviolet spectra were well reproduced with our newly calculated oscillator strengths. This allowed us to determine the photospheric Zn abundance of these two stars precisely.

strengths↗

Impact of fission product inclusion on phase development in U 3 Si 2 fuel

Due to its high thermal conductivity and uranium density, U 3 S i2 has been considered as a candidate for use as an accident tolerant fuel (ATF). In order to fully assess its suitability and performance as a fuel, the impact of fission products (FPs) on the stability and performance of U 3 Si 2 must be investigated. The interactions of FPs and U 3 Si 2 have had relatively little study until now and require experimental and computational examination. U 3 Si 2 was doped with individual FPs to explore U-Si-FP interactions and phase equilibria that may impact the performance of the ATF during irradiation. Elemental Ce, Mo, Y, or Zr were used to individually dope U 3 Si 2 at a concentration of 5 wt% FP. A diffusion couple of a 1:1 Mo:Zr alloy and U 3 Si 2 was heated to 1200 °C in order to consider the impacts of multiple FPs on the stability and structure of the fuel. Samples were characterized for FP solubility and secondary phase formation using electron microscopy, energy dispersive spectroscopy, and x-ray diffraction. First principles density functional theory calculations complemented the experimental effort to understand FP behavior. Experimental and computational findings were used in the development of a thermodynamic database containing 8 major FPs and their associated silicide phases. Finally, fuel compositions generated from depletion calculations were used to thermodynamically model the equilibrium phases of the fuel undergoing burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Volcanic Origin of Alkali Halides on Io

The recent observation of NaCl (gas) on Io confirms our earlier prediction that NaCl is produced volcanically. Here we extend our calculations by modeling thermochemical equilibrium of O, S, Li, Na, K, Rb, Cs, F, Cl, Br, and I as a function of temperature and pressure in a Pele-like volcanic gas with O/S/Na/Cl/K = 1.518/1/0.05/0.04/0.005 and CI chondritic ratios of the other (as yet unobserved) alkalis and halogens. For reference, the nominal temperature and pressure for Pele is 1760 plus or minus 210 K and 0.01 bars based on Galileo data and modeling.

Schaefer, L.↗

Magnetism in the two-dimensional dipolar XY model

Here, motivated by a recent experiment on a square-lattice Rydberg atom array realizing a long-range dipolar XY model [C. Chen et al., Nature (London) 616, 691 (2023)], we numerically study the model's equilibrium properties. We obtain the phase diagram, critical properties, entropies, variance of the magnetization, and site-resolved correlation functions. We consider both ferromagnetic and antiferromagnetic interactions and apply quantum Monte Carlo and pseudo-Majorana functional renormalization group techniques, generalizing the latter to a U⁡(1) symmetric setting. Our simulations perform extensive thermometry in dipolar Rydberg atom arrays and establish conditions for adiabaticity and thermodynamic equilibrium. On the ferromagnetic side of the experiment, we determine the entropy per particle S/N≈0.5, close to the one at the critical temperature, S c /N=0.585⁢(15). The simulations suggest the presence of an out-of-equilibrium plateau at large distances in the correlation function, thus motivating future studies on the nonequilibrium dynamics of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Development of High-Performance Ni-base Alloys for Gas Turbine Wheels Using a Coprecipitation Approach (Final Technical Report)

In this project, a synergistic approach involving experiments informed by modelling was used to develop γ'/γ'' coprecipitation-strengthened Ni-base superalloys for land-based gas turbine wheels. In thick sections of such turbine wheels, the slow cooling rate normally observed, as well as variations in cooling rate could potentially result in drastically inhomogeneous and coarsened microstructure. Thus, ten alloy compositions were selected based on coprecipitation and sluggish γ’ growth and coarsening during three iterations of alloy development, assisted by extensive CALPHAD modeling. Phase equilibrium calculations, informed by the characterization of early alloys, were successful in predicting suitable aging treatments to obtain bimodal coprecipitate distribution in several alloys. These aging treatments were applied to the subsequent round of alloys and the resulting microstructures were characterized in detail. Two different cooling rates were used during each of these heat treatments to simulate the range of cooling rates observed in a thick section forging. The microstructures were used to calibrate a multi-phase field model (MPF), which was used to study the formation mechanisms of various coprecipitate morphologies observed in the experiments. Following this, the most promising alloys in each round were selected and studied using high temperature tensile and creep tests. Considering that a slower cooling rate would lead to a strength debit, while a faster cooling rate might lead to a decline in creep rupture life of a full-scale wheel, tensile tests were carried out for slower cooled samples, while creep tests were carried out for faster cooled samples. The deformation microstructures were then characterized using advanced characterization techniques such as Diffraction Contrast-Scanning Transmission Electron Microscopy (DC-STEM) and Electron Channeling Contrast Imaging (ECCI). Further, a mean-field creep model was developed and calibrated using these experimental findings to predict long-term creep behavior of these coprecipitation-strengthened alloys.

36 MATERIALS SCIENCE↗

Large-Eddy Simulation of Axisymmetric Compression Corner Flow

The Wall-Modeled Large Eddy Simulation (WMLES) approach is used to study the interaction of a shock wave with a high Reynolds number turbulent boundary layer. Since the near wall region is modeled, high Reynolds number turbulent flows can be simulated at a moderate computational cost. The case considered is that of an axisymmetric Mach 2.85 turbulent boundary layer over a 30 compression corner. The Reynolds number of the boundary layer upstream of the interaction based on momentum thickness (Re theta = u sub infinity theta/v sub infinity) is ~12,000. The geometry and flow conditions match the experiments of Dunagan et al. (NASA TM 88227, 1986). The simulations were performed using equilibrium and non-equilibrium wall models. The agreement with experiment is encouraging for the finest grid with respect to the separation bubble length, unsteady shock structure and wall pressure distribution. Sensitivity ofWMLES results to grid, wall model, and blockage effects in the tunnel are reported.

Iyer, Prahladh S.↗

Thermodynamic Modeling of the Vapor in Equilibrium With Apollo 17 Basalts.

Lunar mare basalts sampled during the Apollo 17 mission provide insight to the chemical evolution of mare basalt magmas and their associated vapor as these samples erupted and cooled rapidly at the lunar surface. We focus on minerals present on vesicle and vug surfaces in Apollo 17 basalts, such as 71036, which was opened as part of the Apollo Next Generation Sample Analysis (ANGSA) program. The mineral assemblage observed includes native Fe, SiO2, and a Mg-P mineral, possibly merrillite [1, 2]. The pet-rographic context of these phases suggests that they may have been deposited directly from the vapor phase after eruption. Here we use thermodynamic modeling to assess the plausibility of the vapor-phase deposition hypothesis.

D. L. Thompson↗

Diffusion in intact secondary cell wall models of plants at different equilibrium moisture content

Secondary plant cell walls are composed of carbohydrate and lignin polymers, and collectively represent a significant renewable resource. Leveraging these resources depends in part on a mechanistic understanding for diffusive processes within plant cell walls. Common wood protection treatments and biomass conversion processes to create biorefinery feedstocks feature ion or solvent diffusion within the cell wall. X-ray fluorescence microscopy experiments have determined that ionic diffusion rates are dependent on cell wall hydration as well as the ionic species through non-linear relationships. In this work, we use classical molecular dynamics simulations to map the diffusion behavior of different plant cell wall components (cellulose, hemicellulose, lignin), ions (Na + , K + , Cu2 + , Cl - ) and water within a model for an intact plant cell wall at various hydration states (3-30 wt% water). From these simulations, we analyze the contacts between different plant cell wall components with each other and their interaction with the ions. Generally, diffusion increases with increasing hydration, with lignin and hemicellulose components increasing diffusion by an order of magnitude over the tested hydration range. Ion diffusion depends on charge. Positively charged cations preferentially interact with hemicellulose components, which include negatively charged carboxylates. As a result, positive ions diffuse more slowly than negatively charged ions. Measured diffusion coefficients are largely observed to best fit piecewise linear trends, with an inflection point between 10 and 15% hydration. These observations shed light onto the molecular mechanisms for diffusive processes within secondary plant cell walls at atomic resolution.

09 BIOMASS FUELS↗

Initial Demonstration of New Griffin Capability for Simulating the Running-In Phase of Pebble-Bed Reactors with Multiphysics

Griffin, a MOOSE (Multiphysics Object-Oriented Simulation Environment) based application targeting transient modelling of advanced reactors, has been used recently to model pebble-bed reactors (PBRs). The modelling effort has focused thus far on modelling the equilibrium core. A new capability to simulate the running-in phase of PBR operation has been added to Griffin. This work demonstrates the newcapability with a sample multiphysics running-in simulation. The basic features of the new running-in capability were documented previously; however, the sample simulation results presented there did not include multiphysics; the fuel temperatures were assumed to be constant. In this work, Griffin computes power densities in the core at each timestep of the running-in simulation and passes these to Pronghorn which models fluid flow and heat transfer to calculate temperatures that are passed back to Griffin and accounted for with temperature dependent cross-sections.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Predicting the binding affinity of ligands to protein pockets is key in the drug design pipeline. The flexibility of ligand-pocket motifs arises from a range of attractive and repulsive electronic interactions during binding. Accurately accounting for all interactions requires robust quantum-mechanical (QM) benchmarks, which are scarce for ligand-pocket systems. Additionally, disagreement between “gold standard” Coupled Cluster (CC) and Quantum Monte Carlo (QMC) methods casts doubt on many benchmarks for larger non-covalent systems. We introduce the “QUantum Interacting Dimer” (QUID) benchmark framework containing 170 non-covalent (non-)equilibrium systems modeling chemically and structurally diverse ligand-pocket motifs. Symmetry-adapted perturbation theory shows that QUID broadly covers non-covalent binding motifs and energetic contributions. Robust binding energies are obtained using complementary CC and QMC methods, achieving agreement of 0.5 kcal/mol. The benchmark data analysis reveals that several dispersion-inclusive density functional approximations provide accurate energy predictions, though their atomic van der Waals forces differ in magnitude and orientation. Contrarily, semiempirical methods and empirical force fields require improvements in capturing non-covalent interactions (NCIs) for out-of-equilibrium geometries. The wide span of NCIs, highly accurate interaction energies, and analysis of molecular properties take QUID beyond the “gold standard” for QM benchmarks of ligand-protein systems.

Puleva, Mirela [University of Luxembourg, Luxembou↗

The role of reafference in recalibration of limb movement control and locomotion

The reafference model has frequently been used to explain spatial constancy during eye and head movements. We have found that its basic concepts also form part of the information processing necessary for the control and recalibration of reaching movements. Reaching was studied in a novel force environment--a rotating room that creates centripetal forces of the type that could someday substitute for gravity in space flight, and Coriolis forces which are side effects of rotation. We found that inertial, noncontacting Coriolis forces deviate the path and endpoint of reaching movements, a finding that shows the inadequacy of equilibrium position models of movement control. Repeated movements in the rotating room quickly lead to normal movement patterns and to a failure to perceive the perturbing forces. The first movements made after rotation stops, without Coriolis forces present, show mirror-image deviations and evoke perception of a perturbing force even though none is present. These patterns of sensorimotor control and adaptation can largely be explained on the basis of comparisons of efference copy, reafferent muscle spindle, and cutaneous mechanoreceptor signals. We also describe experiments on human locomotion using an apparatus similar to that which Mittelstaedt used to study the optomotor response of the Eristalis fly. These results show that the reafference principle relates as well to the perception of the forces acting on and exerted by the body during voluntary locomotion.

NASA Discipline Neuroscience↗

Phase-field model of alloy solidification far from chemical equilibrium at the solid-liquid interface

We further develop a recently introduced phase-field model of far-from-equilibrium alloy solidification under additive manufacturing conditions [K. Ji et al., Phys. Rev. Lett. 130, 026203 (2023)]. This model utilizes enhanced solute diffusivity within the spatially diffuse interface region to quantitatively capture solute trapping with a larger interface width, thereby making simulations on experimentally relevant length and timescales computationally feasible. The main developments presented here include testing the robustness of different variational formulations, extending the model to concentrated alloys by incorporating solid and liquid free energies from thermodynamic databases, as illustrated for hypoeutectic Al-Ag alloys with CALPHAD, extending convergence tests as a function of interface width to 3D, and carrying out simulations in both 2D and 3D to examine existing theories of microstructure development. Our results indicate that the simplest variational formulation that interpolates the bulk free-energy density between its solid and liquid forms is the most robust. Remarkably, for hypoeutectic Al-Ag alloys, this formulation yields a high-velocity nonequilibrium phase diagram that is independent of interface width, thereby demonstrating that the framework of enhanced solute diffusivity can be nontrivially extended to concentrated alloys. Other variational formulations have restricted ranges of materials or processing parameters that can be reliably modeled. We use 2D simulations to construct high-velocity microstructure selection maps for dilute Al-Cu alloys. The results validate the important role of latent heat rejection at the interface and extend the limited predictions of linear stability analysis [A. Karma and A. Sarkissian, Phys. Rev. E 47, 513 (1993)] and sharp-interface 1D simulations to fully nonlinear regimes. Furthermore, 3D simulations, carried out using a computationally tractable axisymmetric cellular/dendritic interface shape, demonstrate a good convergence similar to that observed in 2D as a function of interface width. Full 3D simulations, in turn, reveal that the standard theory of absolute stability is a good predictor of the upper critical velocity beyond which steady-state growth becomes unstable, despite the different morphological manifestations of this instability in 2D and 3D.

36 MATERIALS SCIENCE↗

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

The primary accomplishments of the project were as follows: (1) From an overall standpoint, the primary accomplishment of this research was the development of a complete gasdynamic-radiatively coupled nonequilibrium viscous shock layer solution method for axisymmetric blunt bodies. This method can be used for rapid engineering modeling of nonequilibrium re-entry flowfields over a wide range of conditions. (2) Another significant accomplishment was the development of an air radiation model that included local thermodynamic nonequilibrium (LTNE) phenomena. (3) As part of this research, three electron-electronic energy models were developed. The first was a quasi-equilibrium electron (QEE) model which determined an effective free electron temperature and assumed that the electronic states were in equilibrium with the free electrons. The second was a quasi-equilibrium electron-electronic (QEEE) model which computed an effective electron-electronic temperature. The third model was a full electron-electronic (FEE) differential equation model which included convective, collisional, viscous, conductive, vibrational coupling, and chemical effects on electron-electronic energy. (4) Since vibration-dissociation coupling phenomena as well as vibrational thermal nonequilibrium phenomena are important in the nonequilibrium zone behind a shock front, a vibrational energy and vibration-dissociation coupling model was developed and included in the flowfield model. This model was a modified coupled vibrational dissociation vibrational (MCVDV) model and also included electron-vibrational coupling. (5) Another accomplishment of the project was the usage of the developed models to investigate radiative heating. (6) A multi-component diffusion model which properly models the multi-component nature of diffusion in complex gas mixtures such as air, was developed and incorporated into the blunt body model. (7) A model was developed to predict the magnitude and characteristics of the shock wave precursor ahead of vehicles entering the Earth's atmosphere. (8) Since considerable data exists for radiating nonequilibrium flow behind normal shock waves, a normal shock wave version of the blunt body code was developed. (9) By comparing predictions from the models and codes with available normal shock data and the flight data of Fire II, it is believed that the developed flowfield and nonequilibrium radiation models have been essentially validated for engineering applications.

Carlson, Leland A.↗

Turbulence Modeling for Shock Wave/Turbulent Boundary Layer Interactions

Accurate aerodynamic computational predictions are essential for the safety of space vehicles, but these computations are of limited accuracy when large pressure gradients are present in the flow. The goal of the current project is to improve the state of compressible turbulence modeling for high speed flows with shock wave / turbulent boundary layer interactions (SWTBLI). Emphasis will be placed on models that can accurately predict the separated region caused by the SWTBLI. These flows are classified as nonequilibrium boundary layers because of the very large and variable adverse pressure gradients caused by the shock waves. The lag model was designed to model these nonequilibrium flows by incorporating history effects. Standard one- and two-equation models (Spalart Allmaras and SST) and the lag model will be run and compared to a new lag model. This new model, the Reynolds stress tensor lag model (lagRST), will be assessed against multiple wind tunnel tests and correlations. The basis of the lag and lagRST models are to preserve the accuracy of the standard turbulence models in equilibrium turbulence, when the Reynolds stresses are linearly related to the mean strain rates, but create a lag between mean strain rate effects and turbulence when nonequilibrium effects become important, such as in large pressure gradients. The affect this lag has on the results for SWBLI and massively separated flows will be determined. These computations will be done with a modified version of the OVERFLOW code. This code solves the RANS equations on overset grids. It was used for this study for its ability to input very complex geometries into the flow solver, such as the Space Shuttle in the full stack configuration. The model was successfully implemented within two versions of the OVERFLOW code. Results show a substantial improvement over the baseline models for transonic separated flows. The results are mixed for the SWBLI assessed. Separation predictions are not as good as the baseline models, but the over prediction of the peak heat flux downstream of the reattachment shock that plagues many models is reduced.

Lillard, Randolph P.↗

Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models

We report extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) is formulated for orbital-free Hohenberg–Kohn density-functional theory and for charge equilibration and polarizable force-field models that can be derived from the same orbital-free framework. The purpose is to introduce the most recent features of orbital-based XL-BOMD to molecular dynamics simulations based on charge equilibration and polarizable force-field models. These features include a metric tensor generalization of the extended harmonic potential, preconditioners, and the ability to use only a single Coulomb summation to determine the fully equilibrated charges and the interatomic forces in each time step for the shadow Born–Oppenheimer potential energy surface. The orbital-free formulation has a charge-dependent, short-range energy term that is separate from long-range Coulomb interactions. This enables local parameterizations of the short-range energy term, while the long-range electrostatic interactions can be treated separately. The theory is illustrated for molecular dynamics simulations of an atomistic system described by a charge equilibration model with periodic boundary conditions. The system of linear equations that determines the equilibrated charges and the forces is diagonal, and only a single Ewald summation is needed in each time step. The simulations exhibit the same features in accuracy, convergence, and stability as are expected from orbital-based XL-BOMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Wall-modeled LES of Flow Over a Gaussian Bump

We perform wall-modeled large eddy simulations (WMLES) of turbulent flow over a Gaussian-shaped bump geometry, to assess its performance in the accelerating and separation regions of the flow. The flow conditions are based on the ongoing CFD validation experiments of Slotnick [NATO STO-MP-AVT-307, 2019]. The oncoming flow Mach number is 0.176, and two Reynolds numbers are simulated that are about 10000 and 36000 based on boundary layer thickness upstream of the bump. Preliminary Reynolds-averaged Navier-Stokes simulations are first performed to assess the effects of Mach number, Reynolds number, tunnel top and sidewall effects. Finally, WMLES results with an equilibrium wall model will be presented at two Reynolds numbers to assess their performance for this flow by making detailed comparisons with available experimental and higher-fidelity numerical data.

turbulence, wall model, large eddy simulation↗

Chandra Discovery of Luminous Supersoft X-Ray Sources in M81

A Chandra ACIS-S imaging observation of the nearby galaxy M81 (NGC 3031) reveals 9 luminous soft X-ray sources. The local environments, X-ray spectral properties, and X-ray light curves of the sources are presented and discussed in the context of prevailing physical models for supersoft sources. It is shown that the sample falls within expectations based on population synthesis models taken from the literature though the high observed luminosities (L approx.2e36 to approx.3e38 ergs in the 0.2--2.0-keV band) and equivalent blackbody temperatures (T approx.40 to 80 eV) place the brightest detected M81 objects at the high luminosity end of the class of supersoft sources defined by previous ROSAT and Einstein studies of nearby galaxies. This is interpreted as a natural consequence of the higher sensitivity of Chandra to hotter and more luminous systems. Most of the sources can be explained as canonical supersoft sources, secreting white dwarfs powered by steady surface nuclear burning, with X-ray spectra well-fit by hot white dwarf local thermodynamic equilibrium atmosphere models. An exceptionally bright source is scrutinized in greater detail as its estimated barometric luminosity, L approx. 1.5e39 ergs, greatly exceeds theoretical estimates for supersoft sources. This source may be beyond the stability limit and undergoing a phase of mass outflow under extreme conditions. Alternatively, a model in which the observed X-ray spectrum arises from an accretion disk around a blacklists of mass approx.1200/sqrt(cosi) solar masses (viewed at an inclination angle 1) cannot be excluded.

Swartz, Douglas A.↗

Wind Variability of B Supergiants: The Rapid Rotator HD 64760 (B0.5 Ib) - No. 1

We present the results of a 6 day time series of observations of the rapidly rotating B0.5 Ib star HD 64760. We point out several reasons why such intermediate luminosity B supergiants are ideal targets for wind variability studies and then present our results that show the following: continuous wind activity throughout the 6 day run with the wind never in steady state for more than a few hr; wind variability very near nu = 0 km sec(exp -1) in the resonance lines from the lower ionization stages (Al III and C II); a distinct correlation between variability in the Si III ; lambda(lambda)1300 triplets, the strong C III (lambda)1247 singlet, and the onset of extremely strong wind activity, suggesting a connection between photospheric and wind activity; long temporal coherence in the behavior of the strong absorption events; evidence for large-scale spatial coherence, implied by a whole scale, simultaneous weakening in the wind absorption over a wide range in velocities; and ionization variability in the wind accompanying the largest changes in the absorption strengths of the wind lines. In addition, modeling of the wind lines provides the following information about the state the wind in HD 64760. The number of structures on the portion of a constant velocity surface occulting the stellar disk at a particular time must be quite small, while the number on the entire constant velocity surface throughout the wind must be large. The escape probability at low velocity is overestimated by a normal beta approx. 1 velocity law, perhaps due to the presence of low-velocity shocks deep in the wind or a shallow velocity gradient at low velocity. Estimates of the ionization structure in the wind indicate that the ionization ratios are not those expected from thermal equilibrium wind models or from an extrapolation of previous O star results. The large observed q(N V)/q(Si IV) ratio is almost certainly due to distributed X-rays, but the level of ionization predicted by distributed X-ray wind models is inconsistent with the predicted mass-loss rate. Thus, it is impossible to reconcile the observed ionization ratios and the predicted mass-loss rate within the framework of the available models.

Massa, Derck↗