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High altitude base heating of 4-engine rocket nozzle configuration
Here, we outline recent developments in artificial intelligence (AI) and machine learning (ML) techniques for integrative structural biology of intrinsically disordered proteins (IDP) ensembles. IDPs challenge the traditional protein structure-function paradigm by adapting their conformations in response to specific binding partners leading them to mediate diverse, and often complex cellular functions such as biological signaling, self-organization and compartmentalization. Obtaining mechanistic insights into their function can therefore be challenging for traditional structural determination techniques. Often, scientists have to rely on piecemeal evidence drawn from diverse experimental techniques to characterize their functional mechanisms. Multiscale simulations can help bridge critical knowledge gaps about IDP structure-function relationships - however, these techniques also face challenges in resolving emergent phenomena within IDP conformational ensembles. We posit that scalable statistical inference techniques can effectively integrate information gleaned from multiple experimental techniques as well as from simulations, thus providing access to atomistic details of these emergent phenomena.
A relatively simple experimental technique is proposed and demonstrated for making measurements of absolute dewpoints and relative deposition rates from flowing combustion gases containing condensible inorganic vapors. The method involves first accumulating condensate on a Pt ribbon target maintained below the dewpoint and then flash-evaporating the condensate into the filament wake, where its alkali content is monitored by alkali-atom emission spectroscopy. The advantages of the method over others are demonstrated; in particular, the method can detect liquid condensate inventories which are small enough to be negligibly influenced by surface runoff produced by gas-side shear stress and liquid condensate surface tension gradients. Illustrative Na2SO4 and K2SO4 deposition rate data and corresponding dewpoint data obtained in a series of alkali-seeded propane/air atmospheric flames are presented and discussed.
An analytical investigation was conducted on the experimental technique that uses shielding by an acoustically hard baffle to determine the location of noise sources in a jet. The jet exhausts through a circular hole in the baffle and the radiated acoustic power is considered to be generated by a distributed source along the jet axis. It is found that the effect of the baffle on the radiated power can be neglected only when the size of the source is on the order of a wavelength of the emitted sound or larger. Since noise sources in a jet are compact, the experimental technique is insufficient to identify these sources.
Impact damage resistance and residual strength of laminated composite transport aircraft fuselage structure was studied experimentally. Techniques to quantify impact damage discretely and non-discretely are described. Experimental techniques to three-dimensionally map matrix damage and determine the sublaminate structure are illustrated. Impact damage was also quantified non-discretely, using characteristics of flexural wave propagation. Strain distributions in compressively loaded impact damaged laminates were experimentally measured.
The focus of this work is the buckling response of symmetrically laminated composite plates having a planform area in the shape of an isosceles trapezoid. The loading is assumed to be inplane and applied perpendicular to the parallel ends of the plate. The tapered edges of the plate are assumed to have simply supported boundary conditions, while the parallel ends are assumed to have either simply supported or clamped boundary conditions. A semi-analytic closed-form solution based on energy principles and the Trefftz stability criterion is derived and solutions are obtained using the Rayleigh-Ritz method. Intrinsic in this solution is a simplified prebuckling analysis which approximates the inplane force resultant distributions by the forms Nx=P/W(x) and Ny=Nxy=0, where P is the applied load and W(x) is the plate width which, for the trapezoidal planform, varies linearly with the lengthwise coordinate x. The out-of-plane displacement is approximated by a double trigonometric series. This analysis is posed in terms of four nondimensional parameters representing orthotropic and anisotropic material properties, and two nondimensional parameters representing geometric properties. For comparison purposes, a number of specific plate geometry, ply orientation, and stacking sequence combinations are investigated using the general purpose finite element code ABAQUS. Comparison of buckling coefficients calculated using the semi-analytical model and the finite element model show agreement within 5 percent, in general, and within 15 percent for the worst cases. In order to verify both the finite element and semi-analytical analyses, buckling loads are measured for graphite/epoxy plates having a wide range of plate geometries and stacking sequences. Test fixtures, instrumentation system, and experimental technique are described. Experimental results for the buckling load, the buckled mode shape, and the prebuckling plate stiffness are presented and show good agreement with the analytical results regarding the buckling load and the prebuckling plate stiffness. However, the experimental results show that for some cases the analysis underpredicts the number of halfwaves in the buckled mode shape. In the context of the definitions of taper ratio and aspect ratio used in this study, it is concluded that the buckling load always increases as taper ratio increases for a given aspect ratio for plates having simply supported boundary conditions on the parallel ends. There are combinations of plate geometry and ply stackling sequences, however, that reverse this trend for plates having clamped boundary conditions on the parallel ends such that an increase in the taper ratio causes a decrease in the buckling load. The clamped boundary conditions on the parallel ends of the plate are shown to increase the buckling load compared to simply supported boundary conditions. Also, anisotropy (the D16 and D26 terms) is shown to decrease the buckling load and skew the buckled mode shape for both the simply supported and clamped boundary conditions.
Water/oxide interfaces are ubiquitous on earth and show significant influence on many chemical processes. For example, understanding water and solute adsorption as well as catalytic water splitting can help build better fuel cells and solar cells to overcome our looming energy crisis; the interaction between biomolecules and water/oxide interfaces is one hypothesis to explain the origin of life. However, knowledge in this area is still limited due to the difficulty of studying water/solid interfaces. As a result, research using increasingly sophisticated experimental techniques and computational simulations has been carried out in recent years. Although it is difficult for experimental techniques to provide detailed microscopic structural information, molecular dynamics (MD) simulations have satisfactory performance. In this report, we discuss classical and ab initio MD simulations of water/oxide interfaces. Generally, we are interested in the following questions: How do solid surfaces perturb interfacial water structure? How do interfacial water molecules and adsorbed solutes affect solid surfaces and how do interfacial environments affect solvent and solute behavior? Finally, we discuss progress in the application of neural network potential based MD simulations, which offer a promising future because this approach has already enabled ab initio level accuracy for very large systems and long trajectories.
A discussion is given of the principles of physical chemistry important in vaporization studies, notably the concepts of equilibrium, phase behavior, thermodynamics, solid solution, and kinetics. The important factors influencing equilibrium vaporization phenomena are discussed and illustrated. A proper course of a vaporization study consisting of 9 stages is proposed. The important experimental techniques of Knudsen effusion, Langmuir vaporization and mass spectrometry are discussed. The principles, the factors, the course of a study and the experimental techniques and procedures are illustrated by recent work on the Ti-O system.
Electron-atom (molecule) collision processes at low and intermediate energies, from near threshold to a few hundred electron volts, are discussed. Attention is given to experimental techniques and procedures, electron impact cross sections, impact excitation and electron-atom scattering in laser fields. Specific examples are presented that illustrate various experimental techniques and interpretations of observations.
This special issue is designed to honour the contributions of our colleague Neville Greaves who was among the first to apply newly-available synchrotron x-ray techniques to study the synthesis, structures and properties of advanced materials [1, 2]. His wide ranging work on ceramics, glasses and nanomaterials was celebrated in a recent issue of the J. Non-Cryst. Solids [3]. Neville's contributions to synchrotron research, highlighted here, focussed on design and construction of new beamline capabilities and sample environments to probe materials under different physical and chemical conditions, integrating various techniques to obtain complementary data on structure and bonding. The innovative nature of his work is illustrated by his studies of liquids and glasses, where he incorporated aerodynamic levitation into these experimental techniques, using both synchrotron x-ray and neutron beams to probe the structural transformations and dynamics combined with molecular dynamics simulations to study atomic scale organisation. His work has had a major impact on fundamental condensed matter physics and chemistry as well as applied materials science; and in this issue, we present contributions from colleagues using and developing new experimental techniques at current and next-generation synchrotron, neutron and free-electron laser sources and in their own laboratories, that probe the fundamental physics, chemistry and functional properties of novel materials and processes.
Measurements of solid metal/liquid metal trace element partition coefficients, which are used to interpret the crystallization history of magmatic iron meteorite groups differ greatly between different research groups, using different experimental techniques. Specifically, partition coefficients measured utilizing 'static' experiments which approach equilibrium cannot be reconciled with the results of 'dynamic' experiments which mimic fractional crystallization. We report new tests of our 'static' experimental technique and demonstrate that our methodology yields reliable equilibrium values for Ni, P and Ge partition coefficients. Partition coefficients in the Fe-Ni-S-P system are well matched by interpolation between the Fe-Ni-S and Fe-Ni-P subsystems. In contrast, the predictions of 'dynamic' experiments do not agree with our measurements and, consequently, the ability of 'dynamic' experiments to reproduce iron meteorite Ge vs. Ni fractionation trends successfully must be regarded as fortuitous.
Turbulence was quantified in complex axisymmetric, nonreacting, nonswirling flowfields using a crossed hot-wire anemometer. Mean velocity, turbulence intensities, turbulent viscosity, and Reynolds tree were measured in round free jet and confined jet flowfields. The confined jet, a model of an axisymmetric can combustor, had an expansion ratio D/d=2, an expansion angle of 90 deg, and an axial location increments of 0.5 diameters. The confined jet was studied with and without a contraction nozzle. Free jet measurements validated the experimental technique and data reduction. Results show good agreement with those of previous research. Measurements in the confined jet indicate that the cross hot-wire used cannot handle axial flow reversal and the experimental technique is inadequate for measuring time-mean radial velocity. Other quantities show a high level of comparability.
Details of the experimental procedure followed in a preliminary set of experiments conducted on the representative alloy type 316 stainless steel are given. Although primary interest is in the determination of initial and subsequent surfaces of constant inelastic strain rate (SCISR) at high homologous temperatures (e.g., approx. 0.5). The preliminary tests were conducted at lower temperatures (approx. 0.2) largely because of experimental convenience. Nevertheless, significant time-dependent response at the lower temperature allowed SCISR measurements to be carried out and an evaluation of the experimental technique made. Results of the preliminary tests are presented showing three of a family of initial SCISR's, including strain rate vectors for assessing the condition of normality. Conclusions are drawn concerning the feasibility of the experimental technique, the nature of the measured SCISR's and an assesssment of the normality condition. Finally, a discussion is given of future research.
The reduction of rotational symmetry in a crystalline solid driven by an electronic mechanism is referred to as electronic nematicity. This phenomenon – initially thought to be rare – has by now been observed in an increasing number of systems. Here, the iron-based superconductors present an ideal material platform to study nematicity in crystalline solids. Their nematic transition is pronounced, it can be studied with a wide range of experimental techniques; it is easily tunable; and high-quality samples are widely available. As research on nematicity in iron-based materials is now in its second decade, it builds on tremendous progress in theoretical concepts and experimental techniques. Thus, a stage has been reached at which the nematic phase can be addressed with confidence in its full complexity, including momentum-, time- and material- dependence of the order parameter. Important open questions concern the mechanism by which nematicity affects superconducting pairing and normal-state properties, with a central role for the challenging issue of nematic quantum criticality.
The results of carbon monoxide quantum yield measurements of carbon dioxide photolysis by radiation at 1470 A and in the region from 1500 to 1670 A are presented in tabular form. The experimental technique and equipment developed by Inn and Heimerl (1971) were used. These measurements, together with some previously reported ones for a longer wavelength region, are intended to provide a uniform set of values based on the same experimental technique for the entire spectral region that is relevant to the carbon-dioxide photochemistry in the atmospheres of Mars and Venus.
After a brief historical review, this work discusses in detail the experimental techniques available for the investigation of photoionization processes, presents results on typical atoms, and examines some of the problems yet unsolved; in general, the discussion is concerned primarily with the photoionization of atoms in the spectral range from ionization threshold to about 100 A. The examination of experimental techniques treats such topics as light sources, monochromators and spectrographs, absorption and photoionization cells, branching-ratio studies, and electron-impact 'photoionization'. Photoionization measurements are discussed with reference to total and partial photoionization cross sections.
An experimental parametric investigation of the aerodynamic qualities of cross-type parachutes was performed in a subsonic wind tunnel, using a new experimental technique. This investigation included the measurement of the static and dynamic aerodynamic coefficients, utilizing the measuring apparatus modified specifically for this type of testing. It is shown that the static aerodynamic coefficients of several configurations are in good agreement with available data, and assisted in validating the experimental technique employed. Two configuration parameters were varied in the static tests, the cord length and the canopy aspect ratio, with both parameters having a similar effect on the drag measurement, i.e., any increase in either of them increased the effective blocking area, and therefore the axial force.
Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.