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At least 1,153 records · Page 64

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Abstract The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into materials and biomolecular force fields has advanced multiple research fields, for example, metal–electrolyte interfaces, recognition of biomolecules, colloidal assembly of metal nanostructures, alloys, and catalysis. Here we introduce 12-6 and 9-6 LJ parameters for classical all-atom simulations of 10 further fcc metals (Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)) and stainless steel. The parameters reproduce lattice constants, surface energies, water interfacial energies, and interactions with (bio)organic molecules in 0.1 to 5% agreement with experiment, as well as qualitative mechanical properties under standard conditions. Deviations are reduced up to a factor of one hundred in comparison to earlier Lennard–Jones parameters, embedded atom models, and density functional theory. We also explain a quantitative correlation between atomization energies from experiments and surface energies that supports parameter development. The models are computationally very efficient and applicable to an exponential space of alloys. Compatibility with a wide range of force fields such as the Interface force field (IFF), AMBER, CHARMM, COMPASS, CVFF, DREIDING, OPLS-AA, and PCFF enables reliable simulations of nanostructures up to millions of atoms and microsecond time scales. User-friendly model building and input generation are available in the CHARMM-GUI Nanomaterial Modeler. As a limitation, deviations in mechanical properties vary and are comparable to DFT methods. We discuss the incorporation of reactivity and features of the electronic structure to expand the range of applications and further increase the accuracy.

Kanhaiya, Krishan (ORCID:0000000236222655)↗

Shuttle Entry Imaging Using Infrared Thermography

During the Columbia Accident Investigation, imaging teams supporting debris shedding analysis were hampered by poor entry image quality and the general lack of information on optical signatures associated with a nominal Shuttle entry. After the accident, recommendations were made to NASA management to develop and maintain a state-of-the-art imagery database for Shuttle engineering performance assessments and to improve entry imaging capability to support anomaly and contingency analysis during a mission. As a result, the Space Shuttle Program sponsored an observation campaign to qualitatively characterize a nominal Shuttle entry over the widest possible Mach number range. The initial objectives focused on an assessment of capability to identify/resolve debris liberated from the Shuttle during entry, characterization of potential anomalous events associated with RCS jet firings and unusual phenomenon associated with the plasma trail. The aeroheating technical community viewed the Space Shuttle Program sponsored activity as an opportunity to influence the observation objectives and incrementally demonstrate key elements of a quantitative spatially resolved temperature measurement capability over a series of flights. One long-term desire of the Shuttle engineering community is to calibrate boundary layer transition prediction methodologies that are presently part of the Shuttle damage assessment process using flight data provided by a controlled Shuttle flight experiment. Quantitative global imaging may offer a complementary method of data collection to more traditional methods such as surface thermocouples. This paper reviews the process used by the engineering community to influence data collection methods and analysis of global infrared images of the Shuttle obtained during hypersonic entry. Emphasis is placed upon airborne imaging assets sponsored by the Shuttle program during Return to Flight. Visual and IR entry imagery were obtained with available airborne imaging platforms used within DoD along with agency assets developed and optimized for use during Shuttle ascent to demonstrate capability (i.e., tracking, acquisition of multispectral data, spatial resolution) and identify system limitations (i.e., radiance modeling, saturation) using state-of-the-art imaging instrumentation and communication systems. Global infrared intensity data have been transformed to temperature by comparison to Shuttle flight thermocouple data. Reasonable agreement is found between the flight thermography images and numerical prediction. A discussion of lessons learned and potential application to a potential Shuttle boundary layer transition flight test is presented.

Horvath, Thomas↗

Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods

Electronic structure calculations can provide unique insight into metal–organic framework (MOF) reactivity and defect formation. Such calculations can be broadly categorized as utilizing either periodic or cluster models, each with their respective advantages and disadvantages. In the present study, we demonstrate how multiscale methods can leverage the advantages of both approaches to enable high levels of accuracy and computational efficiency in studies of MOF reactivity. Using defect formation in a zeolitic imidazolate framework (ZIF) as a prototypical example, we benchmark a quantum mechanics/molecular mechanics (QM/MM) scheme that enables highly efficient cluster-based calculations on MOFs. We demonstrate the importance of correctly accounting for the influence of both dative bond cleavage in the QM cluster and long-range mechanical coupling to the bulk to achieving accurate QM/MM studies of MOFs. We subsequently leverage these cluster models in a QM/QM scheme that goes beyond standard DFT to yield “gold-standard” correlated wave function results on MOFs at modest computational cost. Crucially, we find several cases in which the incorporation of these correlated corrections yields qualitatively important corrections over conventional DFT values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Injection, confinement, and diagnosis of electrons and positrons in a permanent magnet dipole trap

Abstract Prerequisites for the goal of studying long-lived, magnetically confined, electron–positron pair plasmas in the laboratory include the injection of both species into the trap, long trapping times, and suitable diagnostic methods. Here we report recent progress on these tasks achieved in a simple dipole trap based on a supported permanent magnet. For the injection of electrons, both an $$\textbf{E}\times B$$ E × B drift technique (of a $$\sim $$ ∼ 2– $$\upmu $$ μ A, 6-eV beam) and “edge injection” (from a filament emitting a few mA and biased to some tens of volts) have been demonstrated; the former is suitable for low-density beams with smaller spatial and velocity spreads, while the latter employs fluctuations arising from collective behavior. To diagnose the edge-injected electrons, image potentials and currents induced on a wall probe, the magnet case, and wall electrodes were measured. Confinement of drift-injected positrons, measured experimentally, exhibited at least two well-separated timescales. Simulations reproduced this qualitatively, using a simple model of elastic collisions with residual background gas, and point to small adjustments for increasing trapping times. In a major upgrade to diagnostic capabilities, 25 bismuth germanate detectors, placed in three reentrant ports, are able to localize annihilation gammas, which will be used in future experiments to distinguish between different loss channels. Graphical abstract

von der Linden, J. (ORCID:0000000327477813)↗

A Method for Assessing Effectiveness and Technical Capabilities Required for Integrated Deterrence (NSLP-Final Report-Draft2022)

The United States faces an ever-increasingly multi-polar security environment dominated by great power competition with China and a lingering Russian threat as well as from would-be regional hegemons led by ambitions from Iran and North Korea. Our adversaries are pursuing and expanding the strategic means by-which they have an asymmetric offset (e.g., cyber, space, and other modes below the level of armed conflict). To combat and deter against the widening range of hostile actions, the U.S. must have additional capabilities with-which to deter. All of which drives us towards a more thoughtful integrated approach to deterrence, attempting to best align deterrent tools with the adversary actions in order to maximize the credibility of our deterrent. Such an approach complicates our deterrence strategy and demands a methodology to assess whether the U.S. has the deterrent tools necessary to deter the adversarial actions most costly to the U.S. To address this complexity, we create a framework to comprehensively and systematically assess our deterrent tools as qualitatively measured against the adversarial actions we wish to deter. Deterrence is ultimately an operation in the cognitive domain and at the heart of the framework presented here is the fundamental deterrence calculus which we use as the defining measure of whether a tool will credibly deter a given action. We describe the eight levers of the deterrence calculus and distill these levers to four products that are used to qualitatively assess the overall effectiveness of deterrence tools against adversarial actions. Credibility is determined by two principal variables: the technical credibility of the deterrent tool, and the principle of proportionality. Technical credibility of realized deterrence products is assessed through development of key mission requirements and hardware (e.g., components) that will impose costs, deny benefits, or encourage restraint. The principle of proportionality qualitatively asserts that for a deterrent tool to be cognitively credible, the costs imposed against, or benefits denied by, an action are commensurate to the magnitude of costs received from the adversarial action. By basing this framework on these two fundamentals, it is possible to compare deterrent tools in a systematic approach across the broad spectrum of hostile actions.

42 ENGINEERING↗

Three-dimensional Navier-Stokes calculations of multiple interacting vortex rings

Results from a finite-difference Navier-Stokes code for three-dimensional, unsteady, vortical flows in unbounded domains are presented and analyzed in this paper. The vortical flows presented are representative of vortex rings and other closed vortical tubes or structures in fluid mechanics. Such structures are important elements in fluid flows such as jets, atmospheric turbulence, and the far-field wakes of aircraft, and studies of their interaction may aid in an understanding of complex fluid flows. The paper demonstrates that computational methods can be used as a viable alternative or supplement to experimental techniques for studying the physics of vortex flows. The separate visualization of vortex stretching, convection, and diffusion is presented in this paper for a single elliptical vortex ring.The calculations employ a truncated series expansion technique to simulate the unbounded nature of the fluid flow with a finite computational domain, which is a more accurate technique than the conventional freestream boundary specification. The numerical divergence of the three-dimensional vorticity field is considered as a useful estimate of truncation error, and the use of a kinetic energy decay law as a calculation check is demonstrated. Results from the Navier-Stokes code are presented for the unsteady motion of two and four vortex rings along parallel axes, and the results agree qualitatively with experimental flow visualization.

Chamberlain, J. P.↗

Self-consistency in GWΓ formalism leading to quasiparticle-quasiparticle couplings

Within many-body perturbation theory, Hedin's formalism offers a systematic way to iteratively compute the self-energy Σ of any dynamically correlated interacting system, provided one can evaluate the interaction vertex Γ exactly. This is, however, impossible, in general, for it involves the functional derivative of Σ with respect to the Green's function. Here, we analyze the structure of this derivative, splitting it into four contributions and outlining the type of quasiparticle interactions that each of them generate. Moreover, we show how, in the implementation of self-consistency, the action of these contributions can be classified into two: A quantitative renormalization of previously included interaction terms and the inclusion of qualitatively distinct interaction terms through successive functional derivatives of Γ itself. Implementing this latter type of self-consistency can extend the validity of perturbative approximations based on Hedin's equations toward the high interaction limit, as we show in the example of the Hubbard dimer. Furthermore, our analysis also provides a unifying perspective on the perturbation theory landscape, showing how the T-matrix approach is completely contained in Hedin's formalism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Injection and distribution of liquids in the flow fields of blunt shapes at hypersonic speeds

A possible method for reducing the attenuation of radio transmission from hypersonic vehicles is by injection of a liquid into the flow field. The hot plasma layer surrounding the vehicle could presumably be quenched if the latent heat of the liquid and the heat capacity of the vapor could be utilized efficiently. In the case of stagnation-point injection, the momentum of the liquid could be utilized to modify the bow shock and possibly reduce the initial ionization. To attain these objectives of efficient coolant utilization or modification of the bow shock a knowledge of the liquid injection, atomization, spray penetration, and evaporation processes is required. This report presents the results of a study of liquid injection into hypersonic flow fields. A simplified theory for evaporation distances is derived and is shown to be in qualitative agreement with experimental data. Correlation of experimental data for maximum cross-current penetration of the liquid spray for injection near the shoulder pf a hemisphere cylinder, a sphere 9° cone, and a Mercury model are given. These data were obtained in the Langley Mach 8 variable density tunnel with both liquid nitrogen and water injection to provide a large range of liquid parameters. Flow-field disturbances, as indicated by schlieren photographs and surface pressures, increased with the ratio of coolant mass flux to airstream mass flux. For stagnation-point injection, the maximum shock standoff distance was correlated by the ratio of the liquid jet momentum flux to the airstream momentum flux.

Ivan E. Beckwith↗

Unusual locations of Earth's bow shock on September 24 - 25, 1987: Mach number effects

International Sun Earth Explorer 1 (ISEE 1) and Interplanetary Monitoring Platform 8 (IMP 8) data are used to identify 19 crossings of Earth's bow shock during a 30-hour period following 0000 UT on September 24, 1987. Apparent standoff distances for the shock are calculated for each crossing using two methods and the spacecraft location; one method assumes the average shock shape, while the other assumes a ram pressure-dependent shock shape. The shock's apparent standoff distance, normally approximately 14 R(sub E), is shown to increase from near 10 R(sub E) initially to near 19 R(sub E) during an 8-hour period, followed by an excursion to near 35 R(sub E) (where two IMP 8 shock crossings occur) and an eventual return to values smaller than 19 R(sub E). The Alfven M(sub A) and fast magnetosonic M(sub ms). Mach numbers remain above 2 and the number density above 4/cu cm for almost the entire period. Ram pressure effects produce the initial near-Earth shock location, whereas expansions and contractions of the bow shock due to low Mach number effects account, qualitatively and semiquantitatively, for the timing and existence of almost all the remaining ISEE crossings and both IMP 8 crossings. Significant quantitative differences exist between the apparent standoff distances for the shock crossings and those predicted using the observed plasma parameters and the standard model based on Spreiter et al.'s (1966) gasdynamic equation. These differences can be explained in terms of either a different dependence of the standoff distance on Mach number at low M(sub A) and M(sub ms), or variations in shock shape with M(sub A) and M(sub ms) (becoming increasingly "puffed up" with decreasing M(sub A) and M(sub ms), as expected theoretically), or by a combination of both effects.

Cairns, Iver H.↗

Comparisons of the Maxwell and CLL gas/surface interaction models using DSMC

The behavior of two different models of gas-surface interactions is studied using the Direct Simulation Monte Carlo (DSMC) method. The DSMC calculations examine differences in predictions of aerodynamic forces and heat transfer between the Maxwell and the Cercignani-Lampis-Lord (CLL) models for flat plate configurations at freestream conditions corresponding to a 140 km orbit around Venus. The size of the flat plate represents one of the solar panels on the Magellan spacecraft, and the freestream conditions correspond to those experienced during aerobraking maneuvers. Results are presented for both a single flat plate and a two-plate configuration as a function of angle of attack and gas-surface accommodation coefficients. The two-plate system is not representative of the Magellan geometry but is studied to explore possible experiments that might be used to differentiate between the two gas-surface interaction models. The Maxwell and CLL models produce qualitatively similar results for the aerodynamic forces and heat transfer on a single flat plate. However, the flow fields produced with the two models are qualitatively different for both the single-plate and two-plate calculations. These differences in the flowfield lead to predictions of the angle of attack for maximum heat transfer in a two plate configuration that are distinctly different for the two gas-surface interactions models.

Hedahl, Marc O.↗

RFI and SCRIMP Model Development and Verification

Vacuum-Assisted Resin Transfer Molding (VARTM) processes are becoming promising technologies in the manufacturing of primary composite structures in the aircraft industry as well as infrastructure. A great deal of work still needs to be done on efforts to reduce the costly trial-and-error methods of VARTM processing that are currently in practice today. A computer simulation model of the VARTM process would provide a cost-effective tool in the manufacturing of composites utilizing this technique. Therefore, the objective of this research was to modify an existing three-dimensional, Resin Film Infusion (RFI)/Resin Transfer Molding (RTM) model to include VARTM simulation capabilities and to verify this model with the fabrication of aircraft structural composites. An additional objective was to use the VARTM model as a process analysis tool, where this tool would enable the user to configure the best process for manufacturing quality composites. Experimental verification of the model was performed by processing several flat composite panels. The parameters verified included flow front patterns and infiltration times. The flow front patterns were determined to be qualitatively accurate, while the simulated infiltration times over predicted experimental times by 8 to 10%. Capillary and gravitational forces were incorporated into the existing RFI/RTM model in order to simulate VARTM processing physics more accurately. The theoretical capillary pressure showed the capability to reduce the simulated infiltration times by as great as 6%. The gravity, on the other hand, was found to be negligible for all cases. Finally, the VARTM model was used as a process analysis tool. This enabled the user to determine such important process constraints as the location and type of injection ports and the permeability and location of the high-permeable media. A process for a three-stiffener composite panel was proposed. This configuration evolved from the variation of the process constraints in the modeling of several different composite panels. The configuration was proposed by considering such factors as: infiltration time, the number of vacuum ports, and possible areas of void entrapment.

Loos, Alfred C.↗

Magnetism and magnetotransport in the kagome antiferromagnet Mn 3 Ge

We perform classical Monte Carlo and stochastic Landau-Lifshitz-Gilbert simulations to study the temperature-dependent magnetism of the kagome antiferromagnet Weyl metal Mn3Ge, and we find that a long-range chiral order sets in at a transition temperature well below the Neel temperature (T N ). Based on the crystalline symmetries imposed by the chiral magnetic order, we argue for the presence of multiple isoenergetic Weyl nodes (nodes that are at the same energy and with a congruent Fermi surface around them) near the chemical potential. Using the semiclassical Boltzmann equations, we show that the combined contribution to the net longitudinal magnetoconductance (LMC) and the planar Hall conductance (PHC) from tilted Weyl nodes can lead to signatures that are qualitatively distinct from that of a single pair of Weyl nodes. In particular, we show that magnetic orders with different chiralities can give rise to different periods in LMC and PHC as a function of the in-plane magnetic field direction. As a result, this is ultimately related to differences in the symmetry-imposed constraints on the Weyl nodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Herschel's "Cold Debris Disks": Background Galaxies or Quiescent Rims of Planetary Systems?

Infrared excesses associated with debris disk host stars detected so far peak at wavelengths around approx, 100 micron or shorter. However, 6 out of 31 excess sources studied in the Herschel Open Time Key Programme, DUNES, have been seen to show significant-and in some cases extended-excess emission at 160 micron, which is larger than the 100 micron excess. This excess emission has been attributed to circumstellar dust and has been suggested to stem from debris disks colder than those known previously. Since the excess emission of the cold disk candidates is extremely weak, challenging even the unrivaled sensitivity of Herschel, it is prudent to carefully consider whether some or even all of them may represent unrelated galactic or extragalactic emission, or even instrumental noise. We re-address these issues using several distinct methods and conclude that it is highly unlikely that none of the candidates represents a true circumstellar disk. For true disks, both the dust temperatures inferred from the spectral energy distributions and the disk radii estimated from the images suggest that the dust is nearly as cold as a blackbody. This requires the grains to be larger than approx. 100 micron, even if they are rich in ices or are composed of any other material with a low absorption in the visible. The dearth of small grains is puzzling, since collisional models of debris disks predict that grains of all sizes down to several times the radiation pressure blowout limit should be present. We explore several conceivable scenarios: transport-dominated disks, disks of low dynamical excitation, and disks of unstirred primordial macroscopic grains. Our qualitative analysis and collisional simulations rule out the first two of these scenarios, but show the feasibility of the third one. We show that such disks can indeed survive for gigayears, largely preserving the primordial size distribution. They should be composed of macroscopic solids larger than millimeters, but smaller than a few kilometers in size. If larger planetesimals were present, then they would stir the disk, triggering a collisional cascade and thus causing production of small debris, which is not seen. Thus, planetesimal formation, at least in the outer regions of the systems, has stopped before "cometary" or "asteroidal" sizes were reached.

Herschel↗

Radar systems for a polar mission, volume 3, appendices A-D, S, T

Success is reported in the radar monitoring of such features of sea ice as concentration, floe size, leads and other water openings, drift, topographic features such as pressure ridges and hummocks, fractures, and a qualitative indication of age and thickness. Scatterometer measurements made north of Alaska show a good correlation with a scattering coefficient with apparent thickness as deduced from ice type analysis of stereo aerial photography. Indications are that frequencies from 9 GHz upward seem to be better for sea ice radar purposes than the information gathered at 0.4 GHz by a scatterometer. Some information indicates that 1 GHz is useful, but not as useful as higher frequencies. Either form of like-polarization can be used and it appears that cross-polarization may be more useful for thickness measurement. Resolution requirements have not been fully established, but most of the systems in use have had poorer resolution than 20 meters. The radar return from sea ice is found to be much different than that from lake ice. Methods to decrease side lobe levels of the Fresnel zone-plate processor and to decrease the memory requirements of a synthetic radar processor are discussed.

Moore, R. K.↗

Hysteresis curves reveal the microscopic origin of cooperative CO 2 adsorption in diamine-appended metal–organic frameworks

Diamine-appended metal-organic frameworks (MOFs) of the form Mg 2 (dobpdc)(diamine) 2 adsorb CO 2 in a cooperative fashion, exhibiting an abrupt change in CO 2 occupancy with pressure or temperature. This change is accompanied by hysteresis. While hysteresis is suggestive of a first-order phase transition, we show that hysteretic temperature-occupancy curves associated with this material are qualitatively unlike the curves seen in the presence of a phase transition; they are instead consistent with CO 2 chain polymerization, within one-dimensional channels in the MOF, in the absence of a phase transition. Here, our simulations of a microscopic model reproduce this dynamics, providing a physical understanding of cooperative adsorption in this industrially important class of materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A method for estimating light quenching in inorganic scintillator detectors for radioactive ion beam experiments

In recent experiments, inorganic scintillators have been used to study the decays of exotic nuclei, providing an alternative to silicon detectors and enabling measurements that were previously impossible. However, proper use of these materials requires us to understand and quantify the scintillation process, specifically in response to very heavy nuclei. Here, in this work, we show a simplified method based on the models of Birks (1951) and Meyer and Murray (1962) to parametrize the light output of inorganic scintillators in response to beams of energetic heavy ions over a broad range of energies. We test the accuracy of our parametrization approach by calculating light output and quenching factors for various ions and comparing them with experimental data from Lutetium Yttrium Orthosilicate (LYSO:Ce), a common inorganic scintillator. The Meyer–Murray model suggests that, for sufficiently heavy ions at high energies, the majority of the light output is associated with the creation of delta electrons, which are induced by the passage of the beam through the material. These delta electrons dramatically impact the response of detection systems when subject to ions with velocities typical of beams in modern fragmentation facilities. To illustrate this, we also present a qualitative estimate of the effects of delta rays on overall light output using the Birks–Meyer–Murray parametrization. The approach presented herein will serve as a basic framework for further, more rigorous studies of scintillator response to heavy ions. This work is a crucial first step in planning future experiments where energetic exotic nuclei are interacting with scintillator detectors.

Heavy ion↗

Improved Models for the Porous Surface with Passive Control

A computational investigation of afterbody flow using a passive control method is conducted. The passive control method consists of a porous surface placed over a plenum. The purpose of the passive control method is to exploit the adverse pressure gradient present in afterbody flow in an attempt to reduce boundary layer separation and afterbody drag. Four different porous wall models are used to model the transpiration velocity in the region of passive control. A three-dimensional, time-dependent, Reynolds-averaged, simplified Navier-Stokes solver, PAB3D, is used to simulate afterbody flow with and without passive control. Three afterbody configurations with boat-tail angles of 10, 20, and 30 deg. are used to obtain two-dimensional solutions with a freestream Mach number of 0.6 and nozzle pressure ratio of 6. The region of passive control was initially placed from 20-60% of the nozzle length. The effect of the porous placement and porous extent is also studied. Baseline (no porosity) two-dimensional solutions are qualitatively similar to experimental data but under-predict the magnitude of the pressure recovery. Results for the subsonic solutions show losses in the pressure recovery for some cases with passive control. Three-dimensional effects are also investigated and seen to be very significant. Three-dimensional baseline solutions, for both sub- and super-critical freestream Mach numbers, compare very favorably with the experimental data in comparison to the two-dimensional solution. Future work is required to examine three-dimensional afterbody flows with passive porosity.

Kraushaar, Sandra L.↗

Ice Sheet Change Detection by Satellite Image Differencing

Differencing of digital satellite image pairs highlights subtle changes in near-identical scenes of Earth surfaces. Using the mathematical relationships relevant to photoclinometry, we examine the effectiveness of this method for the study of localized ice sheet surface topography changes using numerical experiments. We then test these results by differencing images of several regions in West Antarctica, including some where changes have previously been identified in altimeter profiles. The technique works well with coregistered images having low noise, high radiometric sensitivity, and near-identical solar illumination geometry. Clouds and frosts detract from resolving surface features. The ETM(plus) sensor on Landsat-7, ALI sensor on EO-1, and MODIS sensor on the Aqua and Terra satellite platforms all have potential for detecting localized topographic changes such as shifting dunes, surface inflation and deflation features associated with sub-glacial lake fill-drain events, or grounding line changes. Availability and frequency of MODIS images favor this sensor for wide application, and using it, we demonstrate both qualitative identification of changes in topography and quantitative mapping of slope and elevation changes.

Bindschadler, Robert A.↗