arXiv subjects

Axel Gross

Publications and source records attributed to Axel Gross.

At least 19 recordsLinked to original sources

arXiv2026

A Data-Driven Model for $r$-Process Production Patterns

Using the elemental abundances in 68 metal-poor (MP) stars, we present a data-driven model for $r$-process production patterns covering Sr to U. We show that essentially all the $r$-process patterns in those and other test stars can be adequately explained as mixtures of Patterns 1 and 2, which provides theoretical insights into the empirical categories of limited-$r$, $r$-I, and $r$-II stars. We carry out an extensive survey of the yield templates produced by parametric $r$-process calculations. We propose that Pattern 2 may be dominated by a single template and points to regularity in $r$-process production by a subset of neutron star mergers (NSMs), while Pattern 1 is the average superposition of multiple templates and reflects production by other NSMs and perhaps also some magneto-rotational supernovae. We raise possible systematic issues with abundance ratios for elements measured in different ionization states, and highlight the need for examining the Os, Ir, and Pt measurements for HD~122563, which is dominated by Pattern 1 with a prominent Pt peak in our model. If this result is confirmed, the meaning of the limited-$r$ category requires drastic revision. Further measurements of a wider range of $r$-process elements in a larger sample of MP stars are critical to test and improve our model.

astro-ph.SR↗

arXiv2025

Gamma-Ray Spectra of $R$-Process Nuclei

The radioactive decay of unstable nuclei created in the rapid neutron capture process releases a large amount of $\gamma$-rays. When the ejecta are optically thick, these $\gamma$-rays may contribute to an associated kilonova. Once transparent, prominent spectral features will be directly observable in current and future $\gamma$-ray detectors. In this work, we study and compare the $\gamma$-ray spectra of different representative $r$-process trajectories across a broad range of timescales, from hours to 50,000 years, identifying the nuclei which significantly contribute. We discuss these findings in the context of observability, noting that there are several practical challenges to connecting observed signatures to specific nuclei. However, if these challenges can be overcome, direct observation of $\gamma$-rays from $r$-process sites can provide insight into the fundamental physics underpinning the $r$-process.

astro-ph.HE↗

arXiv2025

Kilonovae and Long-duration Gamma-ray Bursts

Recent detections of kilonova-like emission following long-duration gamma-ray bursts GRB211211A and GRB230307A have been interpreted as originating from the merger of two neutron stars. In this work, we demonstrate that these observations are also consistent with nucleosynthesis originating from a collapsar scenario. Our model accurately predicts the observed optical and infrared light curves using a single weak $r$-process component. The absence of lanthanide-rich material in our model, consistent with the data, challenges the prevailing interpretation that a red evolution in such transients necessarily indicates the presence of heavy $r$-process elements.

astro-ph.HE↗

arXiv2025

Multi-messengers from the radioactive decay of $r$-process nuclei

The radioactive $\beta$-decay of nuclei synthesized in the rapid neutron capture process ($r$-process) releases a variety of particles, including electrons, $\gamma$-rays, neutrinos, and neutrons. These particles provide a rich set of multimessenger signals that carry information about the astrophysical environments where neutron-rich nucleosynthesis occurs. In this work, we calculate from first principles the emission spectra resulting from the $\beta$-decay of $r$-process nuclei. Our approach incorporates detailed nuclear structure and decay data to model the energy distributions of each particle species. We couple the spectra with a nuclear reaction network simulation to obtain the temporal evolution of these distributions. We find that the emission distributions vary significantly in time and are non-thermal, with substantial average energies. We investigate these nuclear signals as a direct probe of heavy element formation and show that they are complementary observables to kilonova.

astro-ph.HE↗

arXiv2024

Let there be neutrons! Hadronic photoproduction from a large flux of high-energy photons

We propose that neutrons may be generated in high-energy, high-flux photon environments via photo-induced reactions on pre-existing baryons. These photohadronic interactions are expected to occur in astrophysical jets and surrounding material. Historically, these reactions have been attributed to the production of high-energy cosmic rays and neutrinos. We estimate the photoproduction off of protons in the context of gamma-ray bursts, where it is expected there will be sufficient baryonic material that may be encompassing or entrained in the jet. We show that typical stellar baryonic material, even material completely devoid of neutrons, can become inundated with neutrons in situ via hadronic photoproduction. Consequently, this mechanism provides a means for collapsars and other astrophysical sites containing substantial flux of high-energy photons to be favorable for neutron-capture nucleosynthesis.

astro-ph.HE↗

arXiv2024

Scaling Relations in the Phase-Space Structure of Dark Matter Haloes

We present new scaling relations for the isotropic phase-space distribution functions (DFs) and energy distributions of simulated dark matter haloes. These relations are inspired by those for the singular isothermal sphere with density profile $\rho(r)\propto r^{-2}$, for which the DF satisfies $f(E) \propto r_{\max}^{-2}(E)$ and the energy distribution satisfies $dM/dE \propto r_{\max}(E)$, with $r_{\max}(E)$ being the radius where the gravitational potential equals energy $E$. For the simulated haloes, we find $f(E)\propto r_{\max}^{-2.08}(E)$ and $dM/dE \propto r_{\max}(E)$ across broad energy ranges. In addition, the proportionality coefficients depend on the gravitational constant and the parameters of the best-fit Navarro-Frenk-White density profile. These scaling relations are satisfied by haloes over a wide mass range and provide an efficient method to approximate their DFs and energy distributions. Understanding the origin of these relations may shed more light on halo formation.

astro-ph.GA↗

arXiv2024

Phase Space Distribution Functions and Energy Distributions of Dark Matter Particles in Haloes

For a spherical dark matter halo with isotropic velocity distribution, the phase space distribution function (DF), the energy distribution, and the density profile form a set of self-consistent description of its equilibrium state, and knowing one is sufficient to determine the other two. The Navarro-Frenk-White density profile (NFW profile) is known to be a good approximation to the spherically-averaged density distribution in simulated haloes. The DARKexp energy distribution is also known to compare well with the simulated energy distribution. We present a quantitative assessment of the NFW and DARKexp fits to the simulated DF and energy distribution for a wide range of haloes in a dark-matter-only simulation from the IllustrisTNG Project. As expected, we find that the NFW fits work well except at low energy when the density at small radii deviates from the NFW profile. Further, the NFW and DARKexp fits have comparable accuracy in the region where both fit well, but the DARKexp fits are better at low energy because they require matching of the central gravitational potential. We also find an approximate relation between the energy scale parameterizing the DARKexp energy distribution and that defined by the characteristic density and radius of the NFW profile. This relation may be linked to the relaxation process during halo formation.

astro-ph.CO↗

arXiv2023

A Data-Driven Model for Abundances in Metal-poor Stars and Implications for Nucleosynthetic Sources

We present a data-driven model for abundances of Fe, Sr, Ba, and Eu in metal-poor (MP) stars. The production patterns for core-collapse supernovae (CCSNe) and binary neutron star mergers (BNSMs) are derived from the data of Holmbeck et al. (arXiv:2007.00749) on [Sr/Fe], [Ba/Fe], and [Eu/Fe] for 195 stars. Nearly all the data can be accounted for by mixtures of contributions from these two sources. We find that on average, the Sr contribution to an MP star from BNSMs is $\approx 3$ times that from CCSNe. Our model is also consistent with the solar inventory of Fe, Sr, Ba, and Eu. We carry out a parametric $r$-process study to explore the conditions that can give rise to our inferred production patterns and find that such conditions are largely consistent with those from simulations of CCSNe and BNSMs. Our model can be greatly enhanced by accurate abundances of many $r$-process elements in a large number of MP stars, and future results from this approach can be used to probe the conditions in CCSNe and BNSMs in much more detail.

astro-ph.SR↗

arXiv2018

Seesaw Scale, Unification, and Proton Decay

We investigate a simple realistic grand unified theory based on the $SU(5)$ gauge symmetry which predicts an upper bound on the proton decay lifetime for the channels $p \to K^+ \bar{\nu}$ and $p \to \pi^+ \bar{\nu}$, i.e. $\tau (p \to K^+ \bar{\nu}) \lesssim 3.4 \times 10^{35}$ and $\tau (p \to \pi^+ \bar{\nu}) \lesssim 1.7 \times 10^{34}$ years, respectively. In this context, the neutrino masses are generated through the type I and type III seesaw mechanisms, and one predicts that the field responsible for type III seesaw must be light with a mass below 500 TeV. We discuss the testability of this theory at current and future proton decay experiments.

hep-ph↗

arXiv2017

Electrode/electrolyte Interface in the Li-O2 Battery: Insight from Molecular Dynamics Study

In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt. Electric potential profiles, solvent structuring near the electrode surface and salt ions distributions are presented and discussed here as well as potentials of mean force (PMF) of oxygen and its reduction products. The latter would be of a great use for the future theoretical studies of reaction kinetics as PMF being essentially the work term is a required input for the reaction rate constant estimations. Electrode/electrolyte interface under the realistic potential effectively push oxygen anions out of the reaction layer that makes second reduction of superoxide anion hardly probable. Thus the main cause of the passivation should be the lithium superoxide presence near the electrode surface. The way to suppress the passivation is the shifting of equilibrium O_2^- + Li_+ <-> LiO_2 to the side of separately solvated ions, for example by using solvents resulting in lower free energy of the ions. This conclusion is in agreement with the hypothesis stating that high donor number solvents lead to dominantly solution Li2O2 growth and significantly higher cell discharge capacities.

physics.chem-ph↗

arXiv2009

Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study

Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In this work, we inspect the impact of nonadiabatic spin transitions on the dynamics of this system from first principles. For this purpose the motion on two distinct potential-energy surfaces associated to different spin configurations and possible transitions between them are inspected by means of the Fewest Switches algorithm. Within this framework we especially focus on the influence of such spin transitions on observables accessible to molecular beam experiments. On this basis we suggest experimental setups that can validate the occurrence of such transitions and discuss their feasibility.

cond-mat.mtrl-sci↗

arXiv2008

Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)

We performed mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 molecules at Al(111) will enable an unambiguous assessment of the role of spin-selection rules for the adsorption dynamics. At thermal energies we predict a sticking probability that is substantially less than unity, with the repelled molecules exhibiting characteristic kinetic, vibrational and rotational signatures arising from the non-adiabatic spin transition.

cond-mat.mtrl-sci↗

arXiv1998

Reactions at surfaces studied by ab initio dynamics calculations

Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an increased effort in the dynamical simulation of processes on surfaces. The paradigm for simple reactions at surfaces -- the dissociation of hydrogen on metal surfaces -- can now be treated fully quantum dynamically in the molecular degrees of freedom from first principles, i.e., without invoking any adjustable parameters. This relatively new field of ab initio dynamics simulations of reactions at surfaces will be reviewed. Mainly the dissociation of hydrogen on clean and adsorbate covered metal surfaces and on semiconductor surfaces will be discussed. In addition, the ab initio molecular dynamics treatment of reactions of hydrogen atoms with hydrogen-passivated semiconductor surfaces and recent achievements in the ab initio description of laser-induced desorption and further developments will be addressed.

cond-mat↗

arXiv1998

Hydrogen dissociation on metal surfaces - a model system for reactions on surfaces

Reactions on surfaces play an important role in many technological applications. Since these processes are often rather complex, one tries to understand single steps of these complicated reactions by investigating simpler system. In particular the hydrogen dissociation on surfaces serves as such a model system. There has been much progress in recent years in the theoretical description of reactions on surfaces by high-dimensional dynamics simulations on potential energy surfaces which are derived from ab initio total energy calculations. In this brief review I will focus on the hydrogen dissociation on the clean and sulfur-covered Pd(100) surface. These calculations established the importance of dynamical concepts like the steering effect. The electronic structure calculations allow furthermore the determination of the factors that determine the reactivity of a particular surface. This will be demonstrated for the poisoning of hydrogen dissociation by sulfur adsorption on the Pd(100) surface. In addition, quantum effects in the dynamics can be assessed by comparing the results of classical with quantum dynamical calculations on the same potential energy surface.

cond-mat.mtrl-sci↗

arXiv1998

Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics

We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account. The ab initio potential-energy surface (PES) is found to be very strongly corrugated. In particular we discuss the influence of tunneling, zero-point vibrations, localization of the nuclei's wave function when narrow valleys of the PES are passed, steering of the approaching H_2 molecules towards low energy barrier configurations, and the time scales of the center of mass motion and the other degrees of freedom. Several ``established'' concepts, which were derived from low-dimensional dynamical studies, are shown to be not valid.

cond-mat↗

arXiv1997

Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)

The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality and requires statistical averages over thousands of trajectories. An efficient and accurate treatment of such extensive statistics is achieved in two steps: In a first step we evaluate the ab initio potential energy surface (PES) and determine an analytical representation. Then, in an independent second step dynamical calculations are performed on the analytical representation of the PES. Thus the dissociation dynamics is investigated without any crucial assumption except for the Born-Oppenheimer approximation which is anyhow employed when density-functional theory calculations are performed. The ab initio molecular dynamics is compared to detailed quantum dynamical calculations on exactly the same ab initio PES. The occurence of quantum oscillations in the sticking probability as a function of kinetic energy is addressed. They turn out to be very sensitive to the symmetry of the initial conditions. At low kinetic energies sticking is dominated by the steering effect which is illustrated using classical trajectories. The steering effects depends on the kinetic energy, but not on the mass of the molecules. Zero-point effects lead to strong differences between quantum and classical calculations of the sticking probability. The dependence of the sticking probability on the angle of incidence is analysed; it is found to be in good agreement with experimental data. The results show that the determination of the potential energy surface combined with high-dimensional dynamical calculations, in which all relevant degrees of freedon are taken into account, leads to a detailed understanding of the dissociation dynamics of hydrogen at a transition metal surface.

cond-mat.mtrl-sci↗

arXiv1997

Ab initio molecular dynamics study of the desorption of D_2 from Si(100)

Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D$_2$ and silicon degrees of freedom during the desorption process. The calculations show that a considerable part of the potential energy at the transition state to desorption is transferred to the silicon lattice. The deuterium molecules leave the surface vibrationally hot and rotationally cold, in agreement with thermal desorption experiments; the mean kinetic energy, however, is larger than found in a laser-induced desorption experiment. We discuss possible reasons for this discrepancy.

mtrl-th↗

arXiv1997

The role of zero-point effects in catalytic reactions involving hydrogen

According to the Heisenberg uncertainty principle of quantum mechanics, particles which are localized in space by a bounding potential must have a finite distribution of momenta. This leads, even in the lowest-possible energy state, to vibrations, and thus, to the so-called zero-point energy. For chemically bound hydrogen the zero-point energy can be quite substantial. For example, for a free H_2 molecule it is 0.26 eV, a significant value in the realm of chemistry, where often an energy of the order of 0.1 eV/atom (or 2.3 kcal/mol) decides whether or not a chemical reaction takes place with an appreciable rate. Yet, in many theoretical studies the dynamics of chemical reactions involving hydrogen has been treated classically or quasi-classically, assuming that the quantum mechanical nature of H nuclei, i.e. the zero-point effects, will not strongly affect the relevant physical or chemical properties. In this paper we show that this assumption is not justified. We will demonstrate that for very basic and fundamental catalytic-reaction steps, namely the dissociative adsorption of molecular hydrogen at transition metal surfaces and its time-reverse process, the associative desorption, zero-point effects can not only quantitatively but even qualitatively affect the chemical processes and rates. Our calculations (treating electrons as well as H nuclei quantum-mechanically) establish the importance of additional zero-point effects generated by the H_2-surface interaction and how energy of the H-H stretch vibration is transferred into those and vice versa.

cond-mat.mtrl-sci↗