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At least 829 records · Page 46

Transcritical diffuse-interface hydrodynamics of propellants in high-pressure combustors of chemical propulsion systems

Rocket engines and high-power new generations of gas-turbine jet engines and diesel engines oftentimes involve the injection of one or more reactants at subcritical temperatures into combustor environments at high pressures, and more particularly at pressures higher than those corresponding to the critical points of the individual components of the mixture, which typically range from 13 to 50 bars for most propellants. This class of trajectories in the thermodynamic space has been traditionally referred to as transcritical. However, the fundamental understanding of fuel atomization, vaporization, mixing, and combustion processes at such high pressures remains elusive. In particular, whereas fuel sprays are relatively well characterized at normal pressures, analyses of dispersion of fuel in high-pressure combustors are hindered by the limited experimental diagnostics and theoretical formulations available. The description of the thermodynamics of hydrocarbon-fueled mixtures employed in chemical propulsion systems is complex and involves mixing-induced phenomena, including an elevation of the critical point whereby the coexistence region of the mixture extends up to pressures much larger than the critical pressures of the individual components. As a result, interfaces subject to surface-tension forces may persist in multicomponent systems despite the high pressures, and may give rise to unexpected spray-like atomization dynamics that are otherwise absent in monocomponent systems above their critical point. In this article, the current understanding of this phenomenon is reviewed within the context of propulsion systems fueled by heavy hydrocarbons. Emphasis is made on analytical descriptions at mesoscopic scales of interest for computational fluid dynamics. In particular, a set of modifications of the constitutive laws in the Navier–Stokes equations for multicomponent flows, supplemented with a high-pressure equation of state and appropriate redefinitions of the thermodynamic potentials, are introduced in this work based on an extended version of the diffuse-interface theory of van der Waals. The resulting formulation involves revisited forms of the stress tensor and transport fluxes of heat and species, and enables a description of the mesoscopic volumetric effects induced by transcritical interfaces consistently with the thermodynamic phase diagram of the mixture at high pressures. Additionally, applications of the theory are illustrated in canonical problems, including dodecane/nitrogen transcritical interfaces in non-isothermal systems. The results indicate that a transcritical interface is formed between the propellant streams that persists downstream of the injection orifice over distances of the same order as the characteristic thermal-entrance length of the fuel stream. The transcritical interface vanishes at an edge that gives rise to a fully supercritical mixing layer.

02 PETROLEUM↗

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Metal organic frameworks (MOFs) are crystalline, three-dimensional structures with high surface areas and tunable porosities. Made from metal nodes connected by organic linkers, the exact properties of a given MOF are determined by node and linker choice. MOFs hold promise for numerous applications, including gas capture and storage. M2(4,4′-dioxidobiphenyl-3,3′-dicarboxylate)—henceforth simply M2(dobpdc), with M = Mg, Mn, Fe, Co, Ni, Cu, or Zn—is regarded as one of the most promising structures for CO2 capture applications. Further modification of the MOF with diamines or tetramines can significantly boost gas species selectivity, a necessity for the ultra-dilute CO2 concentrations in the direct-air capture of CO2. There are countless potential diamines and tetramines, paving the way for a vast number of potential sorbents to be probed for CO2 adsorption properties. The number of amines and their configuration in the MOF pore are key drivers of CO2 adsorption capacity and kinetics, and so a validation of computational prediction of these quantities is required to suitably use computational methods in the discovery and screening of amine-functionalized sorbents. In this work, we study the predictive accuracy of density functional theory and related calculations on amine loading and configuration for one diamine and two tetramines. In particular, we explore the Perdew–Burke–Ernzerhof (PBE) functional and its formulation for solids (PBEsol) with and without the Grimme-D2 and Grimme-D3 pairwise corrections (PBE+D2/3 and PBEsol+D2/3), two revised PBE functionals with the Grimme-D2 and Grimme-D3 pairwise corrections (RPBE+D2/3 and revPBE+D2/3), and the nonlocal van der Waals correlation (vdW-DF2) functional. We also investigate a universal graph deep learning interatomic potential’s (M3GNet) predictive accuracy for loading and configuration. These results allow us to identify a useful screening procedure for configuration prediction that has a coarse component for quick evaluation and a higher accuracy component for detailed analysis. Our general observation is that the neural network-based potential can be used as a high-level and rapid screening tool, whereas PBEsol+D3 gives a completely qualitatively predictive picture across all systems studied, and can thus be used for high accuracy motif predictions. We close by briefly exploring the predictions of relative thermal stability for the different functionals and dispersion corrections.

Chemistry↗

BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data

Abstract BindingDB (bindingdb.org) is a public, web-accessible database of experimentally measured binding affinities between small molecules and proteins, which supports diverse applications including medicinal chemistry, biochemical pathway annotation, training of artificial intelligence models and computational chemistry methods development. This update reports significant growth and enhancements since our last review in 2016. Of note, the database now contains 2.9 million binding measurements spanning 1.3 million compounds and thousands of protein targets. This growth is largely attributable to our unique focus on curating data from US patents, which has yielded a substantial influx of novel binding data. Recent improvements include a remake of the website following responsive web design principles, enhanced search and filtering capabilities, new data download options and webservices and establishment of a long-term data archive replicated across dispersed sites. We also discuss BindingDB’s positioning relative to related resources, its open data sharing policies, insights gleaned from the dataset and plans for future growth and development.

Liu, Tiqing↗

Phonon spectrum in the spin-Peierls phase of CuGeO 3

CuGeO 3 has long been studied as a prototypical example of the spin-Peierls transition in a 𝑆 = 1/2 Heisenberg chain. Despite intensive investigation of this quasi-one-dimensional material, systematic measurements and calculations of the phonon excitations in the dimerized phase have not to date been possible, leaving certain aspects of the spin-Peierls phenomenon unresolved. We perform state-of-the-art density functional theory (DFT) calculations to compute the electronic structure and phonon dynamics in the low-temperature dimerized phase. We also perform high-resolution neutron spectroscopy to measure the full phonon spectrum over multiple Brillouin zones. We find excellent agreement between our numerical and experimental results that extend to all measurement temperatures. Notable features of our phonon spectra include a number of steeply dispersive modes, nonmonotonic dispersion features, and specific phonon anticrossings, which we relate to the mode eigenvectors. By calculating the magnetic interactions within DFT and studying the effects of different phonon modes on the superexchange paths, we discuss the possibility of observing spin-phonon hybridization effects in experiments performed both in and out of equilibrium.

density functional theory↗

Following the Higgs mode across the BCS-BEC crossover in two dimensions

Although substantial effort has been dedicated to analyzing the Higgs (amplitude) mode in superconducting systems, there are relatively few studies of the Higgs peak's dispersion and width, quantities which are observable in spectroscopic measurements. These properties can be obtained from the location of the pole of the amplitude (Higgs) susceptibility in the lower half plane of complex frequency. We analyze the behavior of the Higgs mode in a two-dimensional neutral fermionic superfluid at T = 0 throughout the crossover from Bardeen-Cooper-Schrieffer (BCS) to Bose-Einstein condensation (BEC) behavior. Here, this occurs when the dressed chemical potential μ changes sign from positive to negative. For μ > 0, we find a pole in the Higgs susceptibility in the lower half plane of frequency and demonstrate that it leads to a well-defined peak in spectroscopic probes. For μ < 0, the pole still exists but is “hidden,” not giving rise to a peak in spectroscopic probes. Extending this analysis to a charged superconductor, we find that the Higgs mode is unaffected by the long-range Coulomb interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Design of an amplitude-splitting hard x-ray delay line with subnanoradian stability

We propose the design and analysis of a hard x-ray split-delay optical arrangement that combines diffractive and crystal optics. Transmission gratings are employed to achieve the much-desired amplitude splitting and recombination of the beam. Asymmetric channel-cut crystals are utilized to tune the relative delay time. The use of a dispersion-compensation arrangement of the crystals allows the system to achieve subnanoradian pointing stability during a delay scan. It further minimizes wavefront distortion and preserves the pulse front and pulse duration. We analyze the performance of a prototype design that can cover a delay time range of 15 ps with a sub-20 fs time resolution at 10 keV. We anticipate that this system can fully satisfy the very demanding stability requirements for performing split-pulse x-ray photon correlation spectroscopy measurements for the investigation of fast atomic scale dynamics in complex disordered matter.

47 OTHER INSTRUMENTATION↗

Magnetic stress anisotropy field in plated cylindrical Permalloy films.

An analysis is made of the magnetic stress anisotropy field (Hks) arising from internal and external stress sources in plated-wire memory elements. The analysis takes into consideration circumferential composition variation and cylindrical geometry of the Permalloy film. Expressions are derived relating Hks to uniaxial film stress, average composition, and amplitude of composition variation. A result of particular importance is that even for average zeromagnetostrictive composition (ZMC) films, Hks may still make an appreciable contribution to the total anisotropy field if the composition is not uniform. Calculated Hks characteristics are shown to correlate with anisotropy field changes observed in annealing experiments. Examples are given to show the importance of composition uniformity in determining the stability of the anisotropy field. The utility of the analysis is extended by the inclusion of data expressing the inverse relation between anisotropy field and easy-axis dispersion in the film.

Lutes, O. S.↗

A study of selected radiation and propagation problems related to antennas and probes in magneto-ionic media

Research consisted of computations toward the solution of the problem of the current distribution on a cylindrical antenna in a magnetoplasma. The case of an antenna parallel to the applied magnetic field was investigated. A systematic method of asymptotic expansion was found which simplifies the solution in the general case by giving the field of a dipole even at relatively short range. Some useful properties of the dispersion surfaces in a lossy medium have also been found. A laboratory experiment was directed toward evaluating nonlinear effects, such as those due to power level, bias voltage and electron heating. The problem of reflection and transmission of waves in an electron heated plasma was treated theoretically. The profile inversion problem has been pursued. Some results are very encouraging, however, the general question of stability of the solution remains unsolved.

Source record↗

Electromagnetic processes in the atmosphere of pulsars

The work consists of two parts. The first deals with the fine structure of radio pulses. Based on kinetic theory, processes occurring in the plasma shell of a pulsar when external electromagnetic radiation is present are investigated. It is shown that electromagnetic waves cause electrons to drift relative to ions, and initiate longitudinal oscillations. A dispersion equation describing the longitudinal oscillations in magnetized plasma is derived. Conditions for excitation of oscillations are found. Correlation functions of electron density are calculated, along with the coefficients of electromagnetic wave scattering. It is shown that variations in the amplitude of pulsar pulses are associated with scintillations caused by fluctuations in the plasma electron density. The second part of the study presents a mechanism for the radio emission of pulsars. The model of a rotating and a pulsating star, a neutron star with dipolar or more complex magnetic field, is examined.

Yukhimuk, A. K.↗

Whistler wave propagation in a large magnetoplasma

A large collisionless quiescent plasma source is developed for investigating the phase and amplitude distribution of antenna-launched whistler waves in a specified parameter regime relating wave frequency to electron cyclotron frequency. Wave dispersion is studied both by interferometer techniques with monochromatic waves and by propagation of short phase-coherent wave bursts. The wave damping mechanism is examined by propagating perfectly ducted whistler waves. The dispersion of single frequency waves and wave packets is demonstrated. Trough ducting for wave frequency to electron cyclotron frequency ratio greater than 1/2 is verified, and new eigenmodes in nonuniform plasmas at ratio values less than 1/2 are observed. It is shown that geometric effects due to ray divergence and wave refraction dominate over collisional damping.

Stenzel, R. L.↗

Metallurgical characterization of the fracture of aluminum alloys

A systematic investigation was conducted to examine the fracture behavior of the structural aluminum alloys 2024, 6061, 7075, and 7178 (in selected heat treatments) tested under several controlled conditions. The investigation included both time independent (tensile, shear, and precracked notch-bend) fractures and time dependent (fatigue and stress corrosion) fractures. Specimens were obtained from both sheet and plate material and tested in longitudinal and transverse orientations. Strain rate effects on fracture morphology were examined in tension and shear tests. Fatigue fracture studies included an examination of the influence of minimum-to-maximum-load ratio on fracture morphology. Second-phase particles observed on fracture surfaces and metallographically prepared sections and corrosion products associated with stress corrosion fractures were analyzed chemically using scanning electron microscopy and energy-dispersive X-ray analysis. Fracture morphology was related to the microstructural features, the testing conditions, and the form of commercial product.

Bhandarkar, M. D.↗

Studies of directionally solidified eutectic Bi/MnBi at low growth velocities

The (lambda-squared)(V) deviation for diffusion-only rod eutectic growth, where lambda is the interrod spacing and V is the growth velocity, was studied at growth velocities less than 5 cm/h in directionally solidified eutectic Bi-Mn (Bi/MnBi). At lower growth velocities, (V less than 0.5 cm/h) morphological instability occurred which resulted in nonaligned, irregularly dispersed MnBi fibers. The (lambda-squared)(V) relation was experimentally determined over a range of growth velocities between 0.1 and 50 cm/h, thermal gradients in the liquid at the liquid-solid interface that varied from 40 to 120 C/cm and solidification orientation with respect to the direction of gravity. Naturally induced, convective instabilities are suggested as a possible growth velocity limit for cooperative growth in the Bi-Mn and related alloy systems.

Pirich, R. G.↗

Ion reflection, gyration, and dissipation at supercritical shocks

Topics on collisionless plasmas are discussed and include: (1) Ion reflection is the dominant ion dissipation mechanism at nearly perpendicular, supercritical shocks. (2) An increasing fraction of the ions incident on a supercritical shock is reflected as the Mach number increases. The actual fraction reflected can be predicted using the Rankine Hugoniot conservation relations. (3) The effective temperature associated with the dispersion in velocity space associated with ion reflection accounts for a large fraction of the temperature rise observed across supercritical, quasi perpendicular shocks.

Gosling, J. T.↗

The manifold of globular clusters

A multivariate statistical analysis of a large data set on the Galactic globular clusters indicates that at least 4 (possibly 5 or 6) parameters are needed in order to describe fully the global properties of these objects. Some nontrivial correlations are present in the data, and are described in the text. One of them is the scaling relation between the luminosity and the central velocity dispersion, whose possible physical origin is briefly discussed. Many of the systematic trends found in the data suggest that dynamical effects played an important or even a dominant role in determining the present-day global properties of globular clusters.

Djorgovski, S.↗

Non-gyrotropic proton and alpha-particle velocity distributions in the solar wind: TAUS observations and stability analysis

Ion velocity distribution functions have been measured with high time resolution by the TAUS plasma instrument on the PHOBOS mission to Mars in 1989. The unambiguous separation of protons and alpha-particles by TAUS enabled us to study the nonthermal features of their distributions separately and to analyze the stability of the distributions against excitation of waves in the cyclotron-frequency domain. Typical nonthermal features include temperature anisotropies, with T(sub perpendicular) larger than T(sub parallel), and ion beam populations drifting along the local magnetic field direction. Also, distinctly non-gyrotropic alpha-particle velocity distributions were sometimes found. Non-gyrotropy strongly changes the wave dispersion and gives rise to new growing modes, related to the coupling of the standard wave modes existing in gyrotropic plasma. It is found that for the measured non-gyrotropic ion distributions the right-hand polarized wave can also be excited by a temperature anistropy instead of the usual beam drift.

Astudillo, H. F.↗

Reference standard for carbonaceous impurity measurements in carbon nanotubes

Near-infrared spectroscopy is a convenient tool for measuring nanotube / carbonaceous impurities ratios in carbon nanotube samples. These measurements are based on separation of contributions from nanotubes and impurities to the near-infrared absorption of samples dispersed in DMF, and sample purity is expressed relative to some reference sample. In the current work we produced a reference standard for NIR measurements using purified laser nanotubes. The sample was oxidized slowly using a Temperature Programmed Oxidation (TPO) setup in 2% oxygen / 98 % helium atmosphere. In these conditions, the sample oxidized in several steps, which were attributed to carbonaceous impurities, nanotubes and graphitic shells based on TEM and Raman observations. Stopping oxidation at 625 C (this temperature is sample-specific) allowed us to produce a sample with no carbonaceous impurities and well-defined ratio of nanotubes, graphite and metal catalyst. Since carbonaceous impurities no longer hold nanotubes and particles together, further centrifuging allowed us to remove particles and use this sample as a reference standard in NIR measurements.

Nikolaev, Pavel↗

Reference standard for carbonaceous impurity measurements in carbon nanotubes.

Near-infrared spectroscopy is a convenient tool for measuring nanotube/carbonaceous impurities ratios in carbon nanotube samples. These measurements are based on separation of contributions from nanotubes and impurities to the near-infrared absorption of samples dispersed in DMF, and sample purity is expressed relative to some reference sample. In the current work we produced a reference standard for NIR measurements using purified laser nanotubes. The sample was oxidized slowly using a Temperature Programmed Oxidation (TPO) setup in 2% oxygen/98% helium atmosphere. In these conditions, the sample oxidized in several steps, which were attributed to carbonaceous impurities, nanotubes and graphitic shells based on TEM and Raman observations. Stopping oxidation at 625 C (this temperature is sample-specific) allowed us to produce a sample with no carbonaceous impurities and well-defined ratio of nanotubes, graphite and metal catalyst. Since carbonaceous impurities no longer hold nanotubes and particles together, further centrifuging allowed us to remove particles and use this sample as a reference standard in NIR measurements.

Nikolaev, Pavel↗