Arrhenius Rate Chemistry Informed Inter-phase Source Terms (ARCIIST) for Macro-Scale Explosive Hydrocodes

A critical factor in hydrocodes designed to simulate explosive material is defining the chemical reaction rate under various conditions. This rate determines how quickly the granular solid explosive is converted to its gaseous products. Currently, the state of the art for macro-scale hydrocodes is to use one of numerous burn models. These burn models are designed to estimate the bulk chemical reaction rate. Unfortunately, these burn rate models are largely based on empirical data and must be recalibrated for every new material being simulated. This research proposes that the use of Arrhenius Rate Chemistry Informed Interphase Source Terms (ARCIIST) in place of these burn models will not only reduce the reliance of simulations on empirically derived data but will also improve the accuracy for these computational codes. ARCIIST was tested by incorporating an Arrhenius reacting chemistry model developed for the cyclic-nitramine RDX by the Naval Research Laboratory (NRL) into the Air Force Research Laboratory\u27s (AFRL) Multi-Phase Explosive Simulation (MPEXS) continuum hydrocode. ARCIIST demonstrated a unique ability to capture critical features in the deflagration to detonation transition process which were washed out by the common pressure-dependent burn models sunder the same conditions. Furthermore, ARCIIST has successfully linked micro-scale chemical kinetics to macro-scale hydrodynamics. It is, therefore, a critical piece to connecting predictive theoretical chemical kinetics to system scale simulations with less reliance on empirical data

Arrhenius Rate Chemistry-informed Inter-phase Source Terms (ARCIIST)

Currently, in macro-scale hydrocodes designed to simulate explosive material undergoing shock-induced ignition, the state of the art is to use one of numerous reaction burn rate models. These burn models are designed to estimate the bulk chemical reaction rate. Unfortunately, these burn rate models are largely based on empirical data and must be recalibrated for every new material being simulated. We propose that the use of Arrhenius Rate Chemistry-Informed Interphase Source Terms (ARCIIST) in place of empirically derived burn models will improve the accuracy for these computational codes. A reacting chemistry model of this form was developed for the cyclic nitramine RDX by the Naval Research Laboratory (NRL). Initial implementation of ARCIIST has been conducted using the Air Force Research Laboratory’s (AFRL) MPEXS multi-phase continuum hydrocode. In its present form, the bulk reaction rate is based on the destruction rate of RDX from NRL’s chemistry model. Early results using ARCIIST show promise in capturing deflagration to detonation features more accurately in continuum hydrocodes than what was previously achieved using empirically derived burn models

BUILDING DIGITAL LEADERSHIP IN THE PUBLIC SECTOR - A LITERATURE REVIEW

While digital leadership competencies have been recognized as key to succeed with digital transformation, there is a lack of a common understanding about what constitutes such competencies specifically in the public sector—a sector that faces particular challenges with digitally transforming. This structured literature review adds to the existing body of knowledge on digital leadership by synthesizing what is known about the required competencies of digital leaders in the public sector. Based on 25 relevant publications from different databases and disciplines, we identified 44 sub-competencies classified into seven categories of key competencies. In addition, several measures for digital leadership skill development and recruitment could be identified that help building these competencies. While researchers can use our findings to advance knowledge in this research area, practicioners in the public sector can apply our framework to assess their leadership competencies for the digital transformation

Bromination of 2D materials

The adsorption, reaction and thermal stability of bromine on Rh(111)-supported hexagonal boron nitride (h-BN) and graphene were investigated. Synchrotron radiation-based high-resolution x-ray photoelectron spectroscopy (XPS) and temperature-programmed XPS allowed us to follow the adsorption process and the thermal evolution in situ on the molecular scale. On h-BN/Rh(111), bromine adsorbs exclusively in the pores of the nanomesh while we observe no such selectivity for graphene/Rh(111). Upon heating, bromine undergoes an on-surface reaction on h-BN to form polybromides (170–240 K), which subsequently decompose to bromide (240–640 K). The high thermal stability of Br/h-BN/Rh(111) suggests strong/covalent bonding. Bromine on graphene/Rh(111), on the other hand, reveals no distinct reactivity except for intercalation of small amounts of bromine underneath the 2D layer at high temperatures. In both cases, adsorption is reversible upon heating. Our experiments are supported by a comprehensive theoretical study. DFT calculations were used to describe the nature of the h-BN nanomesh and the graphene moiré in detail and to study the adsorption energetics and substrate interaction of bromine. In addition, the adsorption of bromine on h-BN/Rh(111) was simulated by molecular dynamics using a machine-learning force field

Measurement of the Transverse Beam Spin Asymmetry in Elastic Electron Proton Scattering and the Inelastic Contribution to the Imaginary Part of the Two-Photon Exchange Amplitude

We report on a measurement of the asymmetry in the scattering of transversely polarized electrons off unpolarized protons, A$_\perp$, at two Q$^2$ values of \qsquaredaveragedlow (GeV/c)$^2$ and \qsquaredaveragedhighII (GeV/c)$^2$ and a scattering angle of $30^\circ < \theta_e < 40^\circ$. The measured transverse asymmetries are A$_{\perp}$(Q$^2$ = \qsquaredaveragedlow (GeV/c)$^2$) = (\experimentalasymmetry alulowcorr $\pm$ \statisticalerrorlow$_{\rm stat}$ $\pm$ \combinedsyspolerrorlowalucor$_{\rm sys}$) $\times$ 10$^{-6}$ and A$_{\perp}$(Q$^2$ = \qsquaredaveragedhighII (GeV/c)$^2$) = (\experimentalasymme tryaluhighcorr $\pm$ \statisticalerrorhigh$_{\rm stat}$ $\pm$ \combinedsyspolerrorhighalucor$_{\rm sys}$) $\times$ 10$^{-6}$. The first errors denotes the statistical error and the second the systematic uncertainties. A$_\perp$ arises from the imaginary part of the two-photon exchange amplitude and is zero in the one-photon exchange approximation. From comparison with theoretical estimates of A$_\perp$ we conclude that $\pi$N-intermediate states give a substantial contribution to the imaginary part of the two-photon amplitude. The contribution from the ground state proton to the imaginary part of the two-photon exchange can be neglected. There is no obvious reason why this should be different for the real part of the two-photon amplitude, which enters into the radiative corrections for the Rosenbluth separation measurements of the electric form factor of the proton.Comment: 4 figures, submitted to PRL on Oct.

Au-Catalyzed Energy Release in a Molecular Solar Thermal (MOST) System: A Combined Liquid-Phase and Surface Science Study

Molecular solar thermal systems (MOSTs) are molecular systems based on couples of photoisomers (photoswitches), which combine solar energy conversion, storage, and release. In this work, we address the catalytically triggered energy release in the promising MOST couple phenylethylesternorbornadiene/quadricyclane (PENBD/PEQC) on a Au(111) surface in a combined liquid-phase and surface science study. We investigated the system by photoelectrochemical infrared reflection absorption spectroscopy (PEC-IRRAS) in the liquid phase, conventional IRRAS and synchrotron radiation photoelectron spectroscopy (SRPES) in ultra-high vacuum (UHV). Au(111) is highly active towards catalytically triggered energy release. In the liquid phase, we did not observe any decomposition of the photoswitch, no deactivation of the catalyst within 100 conversion cycles and we could tune the energy release rate of the heterogeneously catalyzed process by applying an external potential. In UHV, submonolayers of PEQC on Au(111) are back-converted to PENBD instantaneously, even at 110 K. Multilayers of PEQC are stable up to ~220 K. Above this temperature, the intrinsic mobility of the film is high enough that PEQC molecules come into direct contact with the Au(111) surface, which catalyzes the back-conversion. We suggest that this process occurs via a singlet–triplet mechanism induced by electronic coupling between the PEQC molecules and the Au(111) surface

Evidence for Strange Quark Contributions to the Nucleon's Form Factors at Q2Q^2 = 0.108 (GeV/c)2^2

We report on a measurement of the parity violating asymmetry in the elastic scattering of polarized electrons off unpolarized protons with the A4 apparatus at MAMI in Mainz at a four momentum transfer value of $Q^2$ = \Qsquare (GeV/c)$^2$ and at a forward electron scattering angle of 30$^\circ < \theta_e < 40^\circ$. The measured asymmetry is $A_{LR}(\vec{e}p)$ = (\Aphys $\pm$ \Deltastat$_{stat}$ $\pm$ \Deltasyst$_{syst}$) $\times$ 10$^{-6}$. The expectation from the Standard Model assuming no strangeness contribution to the vector current is A$_0$ = (\Azero $\pm$ \DeltaAzero) $\times$ 10$^{-6}$. We have improved the statistical accuracy by a factor of 3 as compared to our previous measurements at a higher $Q^2$. We have extracted the strangeness contribution to the electromagnetic form factors from our data to be $G_E^s$ + \FakGMs $G_M^s$ = \GEsGMs $\pm$ \DeltaGEsGMs at $Q^2$ = \Qsquare (GeV/c)$^2$. As in our previous measurement at higher momentum transfer for $G_E^s$ + 0.230 $G_M^s$, we again find the value for $G_E^s$ + \FakGMs $G_M^s$ to be positive, this time at an improved significance level of 2 $\sigma$.Comment: 4 pages, 3 figure

Surface Studies on the Energy Release of the MOST System 2-Carbethoxy-3-Phenyl-Norbornadiene/Quadricyclane (PENBD/PEQC) on Pt(111) and Ni(111)

Novel energy-storage solutions are necessary for the transition from fossil to renewable energy sources. Auspicious candidates are so-called molecular solar thermal (MOST) systems. In our study, we investigate the surface chemistry of a derivatized norbornadiene/quadricyclane molecule pair. By using suitable push–pull substituents, a bathochromic shift of the absorption onset is achieved, allowing a greater overlap with the solar spectrum. Specifically, the adsorption and thermally induced reactions of 2-carbethoxy-3-phenyl-norbornadiene/quadricyclane are assessed on Pt(111) and Ni(111) as model catalyst surfaces by synchrotron radiation-based X-ray photoelectron spectroscopy (XPS). Comparison of the respective XP spectra enables the distinction of the energy-rich molecule from its energy-lean counterpart and allows qualitative information on the adsorption motifs to be derived. Monitoring the quantitative cycloreversion between 140 and 230 K spectroscopically demonstrates the release of the stored energy to be successfully triggered on Pt(111). Heating to above 300 K leads to fragmentation of the molecular framework. On Ni(111), no conversion of the energy-rich compound takes place. The individual decomposition pathways of the two isomers begin at 160 and 180 K, respectively. Pronounced desorption of almost the entire surface coverage only occurs for the energy-lean molecule on Ni(111) above 280 K; this suggests weakly bound species. The correlation between adsorption motif and desorption behavior is important for applications of MOST systems in heterogeneously catalyzed processes