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NASA NTRS2000

Exploiting the Temperature Dependence of Magnetic Susceptibility to Control Convection in Fundamental Studies of Solidification Phenomena

It is well known that convection is a dominant mass transport mechanism when materials are solidified on Earth's surface. This convection is caused by gradients in density (and therefore gravitational force) that are brought about by gradients in temperature, composition or both. Diffusion of solute is therefore dwarfed by convection and the study of fundamental parameters, such as dendrite tip shape and growth velocity in the absence of convection is nearly impossible. Significant experimental work has therefore been carried out in orbiting laboratories with the intent of minimizing convection by minimizing gravity. One of the best known experiments of this kind is the Isothermal Dendritic Growth Experiment (IDGE), supported by NASA. Naturally such experiments are costly and one objective of the present investigation is to develop an experimental method whereby convection can be- halted, in solidification and other experiments, on the surface. A second objective is to use the method to minimize convection resulting from the residual accelerations suffered by experiments in microgravity. The method to be used to minimize convection relies on the dependence of the magnetic susceptibility of a fluid on temperature or composition (whichever is driving convection). All materials experience a force when placed in a magnetic field gradient. The direction and magnitude of that force depend on the magnetic susceptibility of the material. Consequently the force will vary if the susceptibility varies with temperature or composition. With a magnetic field gradient in the right direction (typically upward) and of the right magnitude, this variation in the magnetic force can be made to exactly cancel the variation in the gravitational force. Expressed another way, normal buoyancy is exactly countered by a "magnetic buoyancy". To demonstrate the principle, a solution of MnC12 in water has been used. First the variation of the susceptibility of this paramagnetic solution with temperature and concentration was measured. Then a "cell", containing this solution and 50mm long by 15mm high by 155mm wide, was placed in a superconducting magnet at Marshall Space Flight Center. The magnetic field was measured at various positions within the bore of the magnet using a Hall effect probe. In this way, a position was found where the magnetic field gradient was predominantly upward; the magnitude of the gradient could then be adjusted by adjusting the current of the magnet. The ends of the cell consisted of machined copper blocks maintained at controlled temperatures by circulating water from constant temperature baths. The walls of the cell were of rectangular section glass tubing so that the cell contents could be seen. Velocities arising from thermal gradients within the cell were measured by particle image velocimetry (PIV). Particles used for this purpose were silver-coated hollow glass spheres of micrometers diameter and nearly the same density as the solution. A central vertical plane of the cell was illuminated by a laser beam passing through a cylindrical lens. Digital images of the particles were captured on a CCD camera and fed to a computer so that frame-to-frame movements of particles traveling with the fluid were captured. These images were employed to compute velocity maps using commercial PIV software. In a typical experiment the cold end of the cell was maintained at 10C and the warm end at 30 C. With no current in the magnet, i.e.- with natural -convection allowed to occur, the fluid was observed to circulate with an average speed of approximately 0.3 millimeters per second. It was visually apparent that this circulation was diminished as the current was increased. At currents of approximately 20A the flow was halted, to within the precision of the PIV measurements. At yet higher currents the convection was reversed with the hotter solution sinking and the cooler solution rising. At 40A this reversed convection had speeds averaging 0.43 millimeters per second. The measurements of susceptibility and density allow an estimate of the field gradient necessary to halt convection in the experiment. That estimate was 7.8T (squared) per meter and the convection was observed to halt in the magnet at a current giving 7.21T (squared) per meter from the magnetic field measurements. Calculations of the flow have been carried out using the computational fluid dynamics software FLUENT and show good agreement with the measurements.

Seybert, C. D.↗

NASA NTRS1993

The use of transition region characteristics to improve the numerical simulation of heat transfer in bypass transitional flows

A method is presented for improving the numerical prediction of bypass transition heat transfer on a flat plate in a high-disturbance environment with zero or favorable pressure gradient. The method utilizes low Reynolds number k-epsilon turbulence models in combination with the characteristic parameters of the transition region. The parameters representing the characteristics of the transition region used are the intermittency, transition length and turbulent spot properties. An analysis is made of the transition length in terms of turbulent spot variables. The nondimensional spot formation rate, required for the prediction of the transition length, is shown by the analysis to be a function of the spot spreading angle, the dimensionless spot velocity ratio and the dimensionless spot area ratio. The intermittency form of the k-epsilon equations were derived from conditionally averaged equations which have been shown to be an improvement over global-time-averaged equations for the numerical calculation of the transition region. The numerical predictions are in general good agreement with the experimental data and indicate the potential use of the method in accelerating flows. Turbulence models of the k-epsilon type are known to underpredict the transition length. The present work demonstrates how incorporating transition region characteristics improves the ability of two-equation turbulence models to simulate bypass transition for flat plates with potential application to turbine vanes and blades.

Simon, Frederick F.↗

NASA NTRS2015

Experimental and Finite Element Modeling of Near-Threshold Fatigue Crack Growth for the K-Decreasing Test Method

The experimental methods to determine near-threshold fatigue crack growth rate data are prescribed in ASTM standard E647. To produce near-threshold data at a constant stress ratio (R), the applied stress-intensity factor (K) is decreased as the crack grows based on a specified K-gradient. Consequently, as the fatigue crack growth rate threshold is approached and the crack tip opening displacement decreases, remote crack wake contact may occur due to the plastically deformed crack wake surfaces and shield the growing crack tip resulting in a reduced crack tip driving force and non-representative crack growth rate data. If such data are used to life a component, the evaluation could yield highly non-conservative predictions. Although this anomalous behavior has been shown to be affected by K-gradient, starting K level, residual stresses, environmental assisted cracking, specimen geometry, and material type, the specifications within the standard to avoid this effect are limited to a maximum fatigue crack growth rate and a suggestion for the K-gradient value. This paper provides parallel experimental and computational simulations for the K-decreasing method for two materials (an aluminum alloy, AA 2024-T3 and a titanium alloy, Ti 6-2-2-2-2) to aid in establishing clear understanding of appropriate testing requirements. These simulations investigate the effect of K-gradient, the maximum value of stress-intensity factor applied, and material type. A material independent term is developed to guide in the selection of appropriate test conditions for most engineering alloys. With the use of such a term, near-threshold fatigue crack growth rate tests can be performed at accelerated rates, near-threshold data can be acquired in days instead of weeks without having to establish testing criteria through trial and error, and these data can be acquired for most engineering materials, even those that are produced in relatively small product forms.

Smith, Stephen W.↗

DOE OSTI2024

Accelerating CO2 Storage Site Characterization through a New Understanding of Favorable Formation Properties and the Impact of Core-Scale Heterogeneities

CO2 sequestration in deep geologic formations can permanently reduce atmospheric CO2 emissions and help to abate climate change. Target formations must undergo a time- and resource-intensive site evaluation process, assessing storage capacity, environmental safety, and suitability for CO2 trapping via reactive transport models based on data from a limited number of core samples. As such, simulations are often simplified and omit heterogeneities in formation properties that may be significant but are not well understood. To facilitate more rapid site assessment, this work first defines the aquifer properties of favorable storage formations through the analysis of promising and active storage sites. Data show quartz is the most prevalent formation mineral with carbonate minerals, highly reactive with injected CO2, present in over 75% of formations. Porosity and permeability data are highly clustered at 10–30% and 10–1000 mD. Field-scale reactive transport simulations are then constructed and used to analyze CO2 trapping efficiency. The models consider porosity and carbonate mineral heterogeneity as well as the impacts of typical temperature gradients. Simulated sequestration efficiencies are compared to results from a comparable homogenous model to understand the implications of aquifer non-uniformities. The results show a lower sequestration efficiency in the homogeneous model during the injection phase. During the post-injection phase, the homogenization of porosity and carbonate mineralogy results in a higher sequestration efficiency. Incorporating the temperature gradient also increases the sequestration efficiency. Importantly, the maximum deviation between the homogeneous and heterogeneous simulations at the end of the 50-year study period is only ~10%. Larger impacts may be incurred for properties outside the defined, promising ranges suggested here.

Environmental Sciences & Ecology↗

NASA NTRS2010

A Transportable Gravity Gradiometer Based on Atom Interferometry

A transportable atom interferometer-based gravity gradiometer has been developed at JPL to carry out measurements of Earth's gravity field at ever finer spatial resolutions, and to facilitate high-resolution monitoring of temporal variations in the gravity field from ground- and flight-based platforms. Existing satellite-based gravity missions such as CHAMP and GRACE measure the gravity field via precise monitoring of the motion of the satellites; i.e. the satellites themselves function as test masses. JPL's quantum gravity gradiometer employs a quantum phase measurement technique, similar to that employed in atomic clocks, made possible by recent advances in laser cooling and manipulation of atoms. This measurement technique is based on atomwave interferometry, and individual laser-cooled atoms are used as drag-free test masses. The quantum gravity gradiometer employs two identical atom interferometers as precision accelerometers to measure the difference in gravitational acceleration between two points (Figure 1). By using the same lasers for the manipulation of atoms in both interferometers, the accelerometers have a common reference frame and non-inertial accelerations are effectively rejected as common mode noise in the differential measurement of the gravity gradient. As a result, the dual atom interferometer-based gravity gradiometer allows gravity measurements on a moving platform, while achieving the same long-term stability of the best atomic clocks. In the laboratory-based prototype (Figure 2), the cesium atoms used in each atom interferometer are initially collected and cooled in two separate magneto-optic traps (MOTs). Each MOT, consisting of three orthogonal pairs of counter-propagating laser beams centered on a quadrupole magnetic field, collects up to 10(exp 9) atoms. These atoms are then launched vertically as in an atom fountain by switching off the magnetic field and introducing a slight frequency shift between pairs of lasers to create a moving rest frame for the trapped atoms. While still in this moving-frame molasses, the laser frequencies are further detuned from the atomic resonance (while maintaining this relative frequency shift) to cool the atom cloud's temperature to 2 K or below, corresponding to an rms velocity of less than 2 cm/s. After launch, the cold atoms undergo further state and velocity selection to prepare for atom interferometry. The atom interferometers are then realized using laser-induced stimulated Raman transitions to perform the necessary manipulations of each atom, and the resulting interferometer phase is measured using laser-induced fluorescence for state-normalized detection. More than 20 laser beams with independent controls of frequency, phase, and intensity are required for this measurement sequence. This instrument can facilitate the study of Earth's gravitational field from surface and air vehicles, as well as from space by allowing gravity mapping from a low-cost, single spacecraft mission. In addition, the operation of atom interferometer-based instruments in space offers greater sensitivity than is possible in terrestrial instruments due to the much longer interrogation times available in the microgravity environment. A space-based quantum gravity gradiometer has the potential to achieve sensitivities similar to the GRACE mission at long spatial wavelengths, and will also have resolution similar to GOCE for measurement at shorter length scales.

Yu, Nan↗

DOE OSTI2023

Magnetic design of the commutational magnet and quadrupoles for PERLE accelerator

PERLE (Powerful Energy Recovery LINAC for Experiment) is a high-power Energy Recovery LINAC (ERL) facility with 20 mA beam current and beam energy from 250 MeV to 500 MeV featuring three passes through two cryomodules. It is a hub for validation of the ERL technology development towards future energy and intensity frontier machines. Design challenges of PERLE and its beam parameters make it a test-bed to validate multi-turn high current ERL operation for the LHeC. It will be the first ERL for some pioneering experiment of the eN interaction with radioactive nuclei. In this work, design and optimization of the commutational magnet (B-com) used to spread/combine the three beams and one series of the quadrupole magnet is discussed. It gives the design parameters including: yoke geometry, pole profile, and material, and calculation of the excitation current needed to drive the magnet, the coil parameters and the number of turns. The B-com magnet is optimized for a 30° bending angle with magnetic field of 0.88 T along the magnet length and a harmonic content of 0.036%. The quadrupole magnet is designed for a gradient field of 34.15 T/m and experiences saturation above this value. Further studies to avoid saturation and achieve the maximum gradient of 44.1 T/m required by the beam dynamics is undergoing.

Abukeshek, R.↗

DOE OSTI2023

Magnetic design of the commutational magnet and quadrupoles for PERLE accelerator

Abukeshek, R.↗

DOE OSTI2023

The mapping & avoidance of high order cavity modes

In this paper a technique developed in 2016 is presented for mapping the multidimensional, multi-mode high order mode landscape of a beam driven super conducting RF cavity. The initial use case for this technique was intended to allow longitudinal gradient control of a beam driven super conducting cavity while simultaneously avoiding many dangerous high order modes and excessive component stresses. This paper will focus on the stability and component stress considerations of the 56MHz superconducting cavity, located in the 4 o’clock sector interaction region of the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory. The 56MHz cavity is intended to work in conjunction with the Stochastic Cooling system to improve the longitudinal confinement in the central 197MHz RF bucket and thus increase the integrated luminosity during heavy ion beam runs at RHIC.

43 PARTICLE ACCELERATORS↗

NASA NTRS2002

Study of Fluid Flow Control in Protein Crystallization using Strong Magnetic Fields

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular crystals for diffraction analyses has been the central focus for biochemists, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitants, other possible phases of the protein, foreign particles, the walls of the container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and sedimentation, as is achieved in "microgravity", researchers have been able to dramatically affect the movement and distribution of macromolecules in the fluid, and thus their transport, formation of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. Whether this limited convection in a magnetic field will provide the environment for the growth of high quality crystals is still a matter of conjecture that our research will address. The approach exploits the variation of fluid magnetic susceptibility with concentration for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteracts terrestrial gravity. The general objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. Once the basic understanding is obtained, the study will focus on testing the hypothesis on proteins of pyruvate dehydrogenase complex (PDC), proteins E1 and E3. Obtaining high crystal quality of these proteins is of great importance to structural biologists since their structures need to be determined. Specific goals for the investigation are: 1. To develop an understanding of convection control in diamagnetic fluids with concentration gradients through experimentation and numerical modeling. Specifically solutal buoyancy driven convection due to crystal growth will be considered. 2. To develop predictive measures for successful crystallization in a magnetic field using analyses and numerical modeling for use in future protein crystal growth experiments. This will establish criteria that can be used to estimate the efficacy of magnetic field flow damping on crystallization of candidate proteins. 3. To demonstrate the understanding of convection damping by high magnetic fields to a class of proteins that is of interest and whose structure is as yet not determined. 4. To compare quantitatively, the quality of the grown crystals with and without a magnetic field. X-ray diffraction techniques will be used for the comparative studies. In a preliminary set of experiments, we studied crystal dissolution effects in a 5 Tesla magnet available at NASA Marshall Space Flight Center (MSFC). Using a Schlieren setup, a 1mm crystal of Alum (Aluminum-Potassium Sulfate) was introduced in a 75% saturated solution and the resulting dissolution plume was observed. The experiment was conducted both in the presence and absence of a magnetic field gradient. The magnet produces a gradient field of approx. 1 Tesla2/cm. Image analysis of the recorded images indicated an enhanced plume velocity that was of the order of the measurement limit. For this experiment, both the gradient and gravity fields are in the same direction resulting in an enhanced effective gravity that tends to accelerate the observed plume velocity. While the results are not conclusive, pending further tests, it clearly points out the inadequacy of the MSFC magnet for conducting protein crystallization experiments and the need for a stronger magnet. In spacebased experiments, however, where the gravitational effects are small, only a weak magnetic field will be required to control or mitigate the effects of convective contamination.

Ramachandran, Narayanan↗

DOE OSTI2020

Supernova Hydrodynamics: A Lab-scale Study of the Blast-driven Instability Using High-speed Diagnostics

A novel experimental approach to study the blast-driven instability at a nondiffuse, gaseous interface with a density gradient is presented. Under Euler similarity, this approach enables study of dissipative-scale hydrodynamics relevant to many astrophysical and laboratory high energy density phenomena in a well-resolved manner. The instability is initiated by passing a Taylor–Sedov blast wave originating from a controlled detonation through a perturbed and stably stratified interface between two gases. The facility and driving blast wave are characterized to obtain repeatable conditions and capture large ensembles of time-resolved Mie scattering imaging that show consistent hydrodynamic development. We analyze the instability evolution between different gas pairs to demonstrate the wide range of development and turbulent behavior that may occur between different supernova layers. The mean evolution of the hydrodynamic instability is compared to a buoyancy–drag model that is frequently used to estimate perturbation growth in supernova mixing research. We propose a time delay to this model in order to reproduce the measured instability behavior and demonstrate model robustness in handling flows driven by a time-varying acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1987

The acceleration of winds by MHD waves in open magnetic structures

It has become increasingly clear in recent years that the available models describing the acceleration of high speed streams in solar coronal holes are inadequate. Thermal models do not result in winds with the proper thermal speed and density. In addition models which assume acceleration by Alfven waves, though promising, are not self-consistent when applied low in coronal holes where the acceleration of the wind takes place. An Alfven wave in the corona with a period of a few hundred seconds will have a wavelength of the order of 10 cm. This is of the order of the diameter of a coronal hole in the low corona, and therefore it is expected that the MHD waves are guided in some sense by the coronal hole in which they propagate. This basic idea led to the development of a leaky waveguide theory to describe MHD wave propagation in coronal holes. Recent efforts were concentrated in two areas: the development of numerical codes to properly describe the hydrodynamics of the flow, and more realistic models of the coronal hole properties such as density gradients and spherical divergence of the flux tube. Some of the important aspects of the theory are discussed, including the effect of density inhomogeneities and smooth transverse density gradients. In addition it is hoped that some early results from the numerical models will be presented. The acceleration of cool winds is a problem of interest in cool supergiants also. Some work was done on the development of wind models for these stars as well.

Davila, Joseph M.↗

DOE OSTI2020

Pressurized Gas Beam Monitor for Extremely High Intensities – Phase II

A novel pressurized gas-filled multi-RF-cavity beam profile monitor has been studied that is simple and robust in high-radiation environments. Charged particles passing through each RF-cavity in the monitor produce intensity-dependent ionized plasma, which changes the gas permittivity. Standard RF techniques to measure the change in quality factor (Q) and frequency (f) as a function of time are then used to determine the change in permittivity and corresponding beam intensity in each cavity in the profile monitor. The sensitivity to beam intensity is adjustable using gas pressure and RF gradient. The performance of the gas-filled beam profile monitor has been numerically simulated to evaluate the sensitivity of permittivity measurements and the effectiveness of calibration strategies. An entire multi-RF-cavity system has been designed and a demonstration test has been prepared.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Intelligent Optimization of the Digital Low Level RF Control System for LANSCE LINAC

The LINAC at the Los Alamos Neutron Science Center (LANSCE) accelerates protons from 750 keV to its final energy at 800 MeV via 48 radio frequency (RF) modules. However, the startup and recovery process of the low-level RF (LLRF) systems, the primary controls for the RF modules, cost significant time for the beam operation, while the process itself is highly prone to human errors. With the new conversion from the analog LLRF (aLLRF) to digital LLRF (dLLRF) system under the recent LANSCE Modernization Project, new approaches with the new dLLRF capabilities can be achieved to address this issue. We propose to develop an intelligent optimization scheme that can significantly lower the downtime caused by the LLRF systems. This directly address the MFR problem statement that asks for “innovative engineering improvements to ancillary systems such as RF and pulsed power that improve reliability, maintainability, and/or performance.”

43 PARTICLE ACCELERATORS↗

NASA NTRS1990

Stability of an oscillated fluid with a uniform density gradient

Instabilities in a fluid with a constant density gradient that is subject to arbitrarily oriented oscillatory accelerations are considered. With the Boussinesq approximation and for the case of an unbounded fluid, transformation to Lagrangian coordinates allows the reduction of the problem to an ordinary differential equation for each three-dimensional wavenumber. The problem has three parameters: the nondimensional amplitude R of the base-state oscillation, the nondimensional level of background steady acceleration, which for some cases can be represented in terms of a local (in time) Richardson number Ri, and the Prandtl number Pr. Some general bounds on stability are derived. For Pr = 1 closed-form solutions are found for impulse (delta function) accelerations and a general asymptotic solution is constructed for large R and general imposed accelerations. The asymptotic solution takes advantage of the fact that at large R wave growth is concentrated at 'zero points'. These are times when the effective vertical wavenumber passes through zero. Kelvin-Helmholtz instabilities are found to dominate at low R, while Rayleigh-Taylor instabilities dominate at high R. At high R, the uniform shear of the Kelvin-Helmholtz case tends to distort and weaken instability waves. With unsteady flows, Ri = 1/4 is no longer an instability limit. Significant instabilities have been found for sinusoidal forcing for Ri up to 0.6.

Jacqmin, David↗

NASA NTRS2007

Optomechanical Design and Analysis Considerations on the Lunar Orbiter Laser Altimeter

This paper presents the mechanical design and analysis work completed on the Lunar Orbiter Laser Altimeter (LOLA). LOLA is one of six instruments on the Lunar Reconnaissance Orbiter (LRO), scheduled to launch in 2008. LOLA's main objective is to produce a high-resolution global lunar topographic model to aid in safe landings and enhance surface mobility in future exploration missions. LOLA will also look for evidence of ice water in the permanently shadowed regions around the lunar poles. Beryllium was chosen as the primary material for the LOLA Optical Transmitter Assembly to take advantage of the material's low mass density for light weight optical instrument design and for CTE matching of the refractive optical components. In addition, the thermal conductivity and specific heat of beryllium minimizes thermal gradients and thermal excursions. Special consideration must be made for the planning and preparation to fabricate beryllium components, as well as the preparation and cleaning of the components for gold plating. Assembly challenges include handling, precision cleaning and integration and testing. Structural analysis considerations include following General Environmental Verification Specification (GEVS) guidelines for GSFC payloads. The GEVS random environment for LOLA has an acceptance level of 10.0 Grms, which was analyzed for higher frequency transients. The low frequency transients were analyzed using a Mass Acceleration Curve to obtain an equivalent static loading. In addition, Structural-Thermal-Optical analysis, commonly referred to as STOP analysis, was completed to predict optical performance under the instrument's operational thermal environment. This included stress and distortion analysis on the receiver telescope lens.

Schmidt. Stephen↗

DOE OSTI2024

Divide and conquer: Learning chaotic dynamical systems with multistep penalty neural ordinary differential equations

Forecasting high-dimensional dynamical systems is a fundamental challenge in various fields, such as geosciences and engineering. Neural Ordinary Differential Equations (NODEs), which combine the power of neural networks and numerical solvers, have emerged as a promising algorithm for forecasting complex nonlinear dynamical systems. However, classical techniques used for NODE training are ineffective for learning chaotic dynamical systems. In this work, we propose a novel NODE-training approach that allows for robust learning of chaotic dynamical systems. Here, our method addresses the challenges of non-convexity and exploding gradients associated with underlying chaotic dynamics. Training data trajectories from such systems are split into multiple, non-overlapping time windows. In addition to the deviation from the training data, the optimization loss term further penalizes the discontinuities of the predicted trajectory between the time windows. The window size is selected based on the fastest Lyapunov time scale of the system. Multi-step penalty(MP) method is first demonstrated on Lorenz equation, to illustrate how it improves the loss landscape and thereby accelerates the optimization convergence. MP method can optimize chaotic systems in a manner similar to least-squares shadowing with significantly lower computational costs. Our proposed algorithm, denoted the Multistep Penalty NODE, is applied to chaotic systems such as the Kuramoto-Sivashinsky equation, the two-dimensional Kolmogorov flow, and ERA5 reanalysis data for the atmosphere. It is observed that MP-NODE provide viable performance for such chaotic systems, not only for short-term trajectory predictions but also for invariant statistics that are hallmarks of the chaotic nature of these dynamics.

Chaotic dynamical systems↗

NASA NTRS1995

The spatial variation of the infrared-to-radio ratio in spiral galaxies

We have produced two-dimensional maps of the intensity ratio, Q(sub 60), of 60 micron infrared to 20 cm radio continuum emission, for a set of 25 nearby galaxies, mostly spirals. The ratio maps were obtained from infrared images made using IRAS data with the maximum correlation method, and radio images made using VLA data. Before taking the ratio, the radio images were processed so as to have the same resolution properties as the infrared images; the final spatial resolution in all cases is approximately 1 min, corresponding to 1 - 2 kpc for most galaxies. This resolution represents a significant improvement over previous studies. Our new high-resolution maps confirm the slow decrease of Q(sub 60) with increasing radial distance from the nucleus, but show additional structure which is probably associated with separate sites of active star formation in the spiral arms. The maps show Q(sub 60) to be more closely related to infrared surface brightness than to the radial distance r in the galaxy disk. We note also that the Q(sub 60) gradients are absent (or at least reduced) for the edge-on galaxies, a property which can be attributed to the dilution of contrast due to the averaging of the additional structure along the line of sight. The results are all in qualitative agreement with the suggestion that the radio image represents a smeared version of the infrared image, as would be expected on the basis of current models in which the infrared-radio correlation is driven by the formation of massive stars, and the intensity distribution of radio emission is smeared as a result of the propagation of energetic electrons accelerated during the supernova phase.

Marsh, K. A.↗

DOE OSTI2023

Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials

A major obstacle for machine learning (ML) in chemical science is the lack of physically informed feature representations that provide both accurate prediction and easy interpretability of the ML model. In this work, we describe adsorption systems using novel two-dimensional energy histogram (2D-EH) features, which are obtained from the probe-adsorbent energies and energy gradients at grid points located throughout the adsorbent. The 2D-EH features encode both energetic and structural information of the material and lead to highly accurate ML models (coefficient of determination R2 ~ 0.94–0.99) for predicting single-component adsorption capacity in metal–organic frameworks (MOFs). Here, we consider the adsorption of spherical molecules (Kr and Xe), linear alkanes with a wide range of aspect ratios (ethane, propane, n-butane, and n-hexane), and a branched alkane (2,2-dimethylbutane) over a wide range of temperatures and pressures. The interpretable 2D-EH features enable the ML model to learn the basic physics of adsorption in pores from the training data. We show that these MOF-data-trained ML models are transferrable to different families of amorphous nanoporous materials. We also identify several adsorption systems where capillary condensation occurs, and ML predictions are more challenging. Nevertheless, our 2D-EH features still outperform structural features including those derived from persistent homology. The novel 2D-EH features may help accelerate the discovery and design of advanced nanoporous materials using ML for gas storage and separation in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗