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All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Microwave scattering and emission properties of large impact craters on the surface of Venus

Many of the impact craters on Venus imaged by the Magellan synthetic aperture radar (SAR) have interior floors with oblique incidence angle backscatter cross sections 2 to 16 times (3 dB to 12 dB) greater than the average scattering properties of the planet's surface. Such high backscatter cross sections are indicative of a high degree of wavelength-scale surface roughness and/or a high intrinsic reflectivity of the material forming the crater floors. Fifty-three of these (radar) bright floored craters are associated with 93 percent of the parabolic-shaped radar-dark features found in the Magellan SAR and emissivity data, features that are thought to be among the youngest on the surface of Venus. It was suggested by Campbell et al. that either the bright floors of the parabolic feature parent craters are indicative of a young impact and the floor properties are modified with time to a lower backscatter cross section or that they result from some property of the surface or subsurface material at the point of impact or from the properties of the impacting object. As a continuation of earlier work we have examined all craters with diameters greater than 30 km (except 6 that were outside the available data) so both the backscatter cross section and emissivity of the crater floors could be estimated from the Magellan data.

Stacy, N. J. S.↗
NASA NTRS1994

GIS and RDBMS Used with Offline FAA Airspace Databases

A geographic information system (GIS) and relational database management system (RDBMS) were used in a Macintosh environment to access, manipulate, and display off-line FAA databases of airport and navigational aid locations, airways, and airspace boundaries. This proof-of-concept effort used data available from the Adaptation Controlled Environment System (ACES) and Digital Aeronautical Chart Supplement (DACS) databases to allow FAA cartographers and others to create computer-assisted charts and overlays as reference material for air traffic controllers. These products were created on an engineering model of the future GRASP (GRaphics Adaptation Support Position) workstation that will be used to make graphics and text products for the Advanced Automation System (AAS), which will upgrade and replace the current air traffic control system. Techniques developed during the prototyping effort have shown the viability of using databases to create graphical products without the need for an intervening data entry step.

air traffic control↗
DOE OSTI2021

Progress in Constraining Nuclear Symmetry Energy Using Neutron Star Observables Since GW170817

The density dependence of nuclear symmetry energy is among the most uncertain parts of the Equation of State (EOS) of dense neutron-rich nuclear matter. It is currently poorly known especially at suprasaturation densities partially because of our poor knowledge about isovector nuclear interactions at short distances. Because of its broad impacts on many interesting issues, pinning down the density dependence of nuclear symmetry energy has been a longstanding and shared goal of both astrophysics and nuclear physics. New observational data of neutron stars including their masses, radii, and tidal deformations since GW170817 have helped improve our knowledge about nuclear symmetry energy, especially at high densities. Based on various model analyses of these new data by many people in the nuclear astrophysics community, while our brief review might be incomplete and biased unintentionally, we learned in particular the following: (1) The slope parameter L of nuclear symmetry energy at saturation density ρ0 of nuclear matter from 24 new analyses of neutron star observables was about L≈57.7±19 MeV at a 68% confidence level, consistent with its fiducial value from surveys of over 50 earlier analyses of both terrestrial and astrophysical data within error bars. (2) The curvature Ksym of nuclear symmetry energy at ρ0 from 16 new analyses of neutron star observables was about Ksym≈−107±88 MeV at a 68% confidence level, in very good agreement with the systematics of earlier analyses. (3) The magnitude of nuclear symmetry energy at 2ρ0, i.e., Esym(2ρ0)≈51±13 MeV at a 68% confidence level, was extracted from nine new analyses of neutron star observables, consistent with the results from earlier analyses of heavy-ion reactions and the latest predictions of the state-of-the-art nuclear many-body theories. (4) While the available data from canonical neutron stars did not provide tight constraints on nuclear symmetry energy at densities above about 2ρ0, the lower radius boundary R2.01=12.2 km from NICER’s very recent observation of PSR J0740+6620 of mass 2.08±0.07M⊙ and radius R=12.2–16.3 km at a 68% confidence level set a tight lower limit for nuclear symmetry energy at densities above 2ρ0. (5) Bayesian inferences of nuclear symmetry energy using models encapsulating a first-order hadron–quark phase transition from observables of canonical neutron stars indicated that the phase transition shifted appreciably both L and Ksym to higher values, but with larger uncertainties compared to analyses assuming no such phase transition. (6) The high-density behavior of nuclear symmetry energy significantly affected the minimum frequency necessary to rotationally support GW190814’s secondary component of mass (2.50–2.67) M⊙ as the fastest and most massive pulsar discovered so far. Overall, thanks to the hard work of many people in the astrophysics and nuclear physics community, new data of neutron star observations since the discovery of GW170817 have significantly enriched our knowledge about the symmetry energy of dense neutron-rich nuclear matter.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Commentary 2 to Cox and Little: radiation-induced oncogenic transformation: the interplay between dose, dose protraction, and radiation quality

There is now a substantial body of evidence for end points such as oncogenic transformation in vitro, and carcinogenesis and life shortening in vivo, suggesting that dose protraction leads to an increase in effectiveness relative to a single, acute exposure--at least for radiations of medium linear energy transfer (LET) such as neutrons. Table I contains a summary of the pertinent data from studies in which the effect is seen. [table: see text] This phenomenon has come to be known as the "inverse dose rate effect," because it is in marked contrast to the situation at low LET, where protraction in delivery of a dose of radiation, either by fractionation or low dose rate, results in a decreased biological effect; additionally, at medium and high LET, for radiobiological end points such as clonogenic survival, the biological effectiveness is independent of protraction. The quantity and quality of the published reports on the "inverse dose rate effect" leaves little doubt that the effect is real, but the available evidence indicates that the magnitude of the effect is due to a complex interplay between dose, dose rate, and radiation quality. Here, we first summarize the available data on the inverse dose rate effect and suggest that it follows a consistent pattern in regard to dose, dose rate, and radiation quality; second, we describe a model that predicts these features; and, finally, we describe the significance of the effect for radiation protection.

Review, Tutorial↗
NASA NTRS2019

Challenges in Qualification of Thermal Protection Systems in Extreme Entry Environments

Planetary entry vehicles employ ablative TPS materials to shield the aeroshell from entry aeroheating environments. To ensure mission success, it must be demonstrated that the heat shield system, including local features such as seams, does not fail at conditions that are suitably margined beyond those expected in flight. Furthermore, its thermal response must be predictable, with acceptable fidelity, by computational tools used in heat shield design. Mission assurance is accomplished through a combination of ground testing and material response modelling. A material's robustness to failure is verified through arcjet testing while its thermal response is predicted by analytical tools that are verified against experimental data. Due to limitations in flight-like ground testing capability and lack of validated high-fidelity computational models, qualification of heat shield materials is often achieved by piecing together evidence from multiple ground tests and analytical simulations, none of which fully bound the flight conditions and vehicle configuration. Extreme heating environments (>2000 W/sq. cm heat flux and >2 atm pressure), experienced during entries at Venus, Saturn and Ice Giants, further stretch the current testing and modelling capabilities for applicable TPS materials. Fully-dense Carbon Phenolic was the material of choice for these applications; however, since heritage raw materials are no longer available, future uses of re-created Carbon Phenolic will require re-qualification. To address this sustainability challenge, NASA is developing a new dual-layer material based on 3D weaving technology called Heat shield for Extreme Entry Environments (HEEET). Regardless of TPS material, extreme environments pose additional certification challenges beyond what has been typical in recent NASA missions. Scope of this presentation: This presentation will give an overview of challenges faced in verifying TPS performance at extreme heating conditions. Examples include: (1) Bounding aeroheating parameters (heat flux, pressure, shear and enthalpy) in ground facilities. How to certify TPS if environments can't be bounded or aeroheating parameters can't be simultaneously achieved. (2) Higher uncertainties in ground test environments (facility calibration and analytical predictions) at extreme conditions. (3) Testing in flows similar to planetary atmosphere composition (H2/He for Gas and Ice Giants). (4) Test sample size limitations for qualifying seam designs. (5) Lack of computational tools capable of simulating all significant aspects of TPS performance (including initiation and propagation of failures). This presentation will provide recommendations on how the EDL community can address these challenges and mitigate some of the risks involved in flying TPS materials at extreme conditions. Examples include: (1) Dedicated activity to understanding TPS failure modes. Develop computational tools capable of modelling fluid interaction with material's thermostructural response. Validate these tools through failure testing. A better understanding of failure mechanisms may eliminate the need to fully bound all aeroheating parameters in ground testing. (2) Enhancements to current testing facilities to simulate flight-like ablation mechanism (ex. testing in Nitrogen at Ames Interaction Heating Facility to limit oxidation in favor of more sublimation). (3) Improved characterization of test conditions with new diagnostic methods and determination of environment uncertainty through rigorous statistical analysis of available data. (4) Design margin policies that are directly tied to uncertainties in ground test environments and modelling fidelity

Mahzari, Milad↗
NASA NTRS1991

The Life Support Database system

The design and implementation of the database system are described with specific reference to data available from the Build-1 version and techniques for its utilization. The review of the initial documents for the Life Support Database is described in terms of title format and sequencing, and the users are defined as participants in NASA-sponsored life-support research. The software and hardware selections are based respectively on referential integrity and compatibility, and the implementation of the user interface is achieved by means of an applications-programming tool. The current Beta-Test implementation of the system includes several thousand acronyms and bibliographic references as well as chemical properties and exposure limits, equipment, construction materials, and mission data. In spite of modifications in the database the system is found to be effective and a potentially significant resource for the aerospace community.

Likens, William C.↗
NASA NTRS2003

Analysis of Moessbauer Data from Mars: A Database and Artificial Neural Network for Identification of Iron-bearing Phases

The exploration of the planet Mars is one of the major goals within the Solar system exploration programs of the US-American space agency NASA and the European Space Agency ESA. In particular the search for water and life and understanding of the history of the surface and atmosphere will be the major tasks of the upcoming space missions to Mars. The miniaturized Moessbauer spectrometer MIMOS II has been selected for the NASA Mars-Exploration-Rover twin-mission to Mars in 2003 and the ESA 2003 Mars-Express Beagle 2 mission. Reduced in size and weight, in comparison to ordinary laboratory setup, the sensor head just weights approximately 400 g, with a volume of (50x50x90) cu mm, and holds two gamma-ray sources: the stronger for experiments and the weaker for calibrations. The collimator (in sample direction) also shields the primary radiation off the detectors. Around the drive four detectors are mounted. The detectors are made of Si-PIN-photodiodes in chip form (100 sq mm, thickness of 0.5 mm). The control unit is located in a separate electronics board. This board is responsible for the power supply, generation of the drive's velocity reference signal, read of the detector pulses to record the spectrum, data storage and communication with the host computer. After more than four decades from the discovery of the Moessbauer effect, more than 400 minerals were studied at different temperatures. Their Moessbauer parameters were reported in the literature, and have been recently collected in a data bank. Previous Mars-missions, namely Viking and Mars Pathfinder, revealed Si, Al, Fe, Mg, Ca, K, Ti, S and Cl to be the major constituents in soil and rock elemental composition of the red planet. More than 200 minerals already studied by Moessbauer spectroscopy contain significant amounts of these elements. A considerable number of Moessbauer studies were also carried out on meteorites and on Moon samples. Looking backward in the studies of the whole Moessbauer community, we have built a specific library containing Moessbauer parameters of those possible Mars minerals. The selected minerals, their Moessbauer parameter values (min. max. s.d and number of available data), main site substitution, behavior as a function of temperature and a ranking as expected to be found on Mars were organized. Mars-analogue Fe-bearing minerals not studied by Moessbauer spectroscopy are being collected and investigated. In addition, it an identification system based on Artificial Neural Networks (ANN) was implemented which enables fast and precise mineral identification from the experimental Moessbauer parameters at a given temperature.

P A de Souza Jr.↗
NASA NTRS2011

Enhanced Core Noise Modeling for Turbofan Engines

This report describes work performed by MTC Technologies (MTCT) for NASA Glenn Research Center (GRC) under Contract NAS3-00178, Task Order No. 15. MTCT previously developed a first-generation empirical model that correlates the core/combustion noise of four GE engines, the CF6, CF34, CFM56, and GE90 for General Electric (GE) under Contract No. 200-1X-14W53048, in support of GRC Contract NAS3-01135. MTCT has demonstrated in earlier noise modeling efforts that the improvement of predictive modeling is greatly enhanced by an iterative approach, so in support of NASA's Quiet Aircraft Technology Project, GRC sponsored this effort to improve the model. Since the noise data available for correlation are total engine noise spectra, it is total engine noise that must be predicted. Since the scope of this effort was not sufficient to explore fan and turbine noise, the most meaningful comparisons must be restricted to frequencies below the blade passage frequency. Below the blade passage frequency and at relatively high power settings jet noise is expected to be the dominant source, and comparisons are shown that demonstrate the accuracy of the jet noise model recently developed by MTCT for NASA under Contract NAS3-00178, Task Order No. 10. At lower power settings the core noise became most apparent, and these data corrected for the contribution of jet noise were then used to establish the characteristics of core noise. There is clearly more than one spectral range where core noise is evident, so the spectral approach developed by von Glahn and Krejsa in 1982 wherein four spectral regions overlap, was used in the GE effort. Further analysis indicates that the two higher frequency components, which are often somewhat masked by turbomachinery noise, can be treated as one component, and it is on that basis that the current model is formulated. The frequency scaling relationships are improved and are now based on combustor and core nozzle geometries. In conjunction with the Task Order No. 10 jet noise model, this core noise model is shown to provide statistical accuracy comparable to the jet noise model for frequencies below blade passage. This model is incorporated in the NASA FOOTPR code and a user s guide is provided.

Stone, James R.↗
NASA NTRS1972

Experimental and Analytical Investigation of the Coolant Flow Characteristics in Cooled Turbine Airfoils

The flow characteristics of turbine airfoil cooling system components were experimentally investigated. Flow models representative of leading edge impingement, impingement with crossflow (midchord cooling), pin fins, feeder supply tube, and a composite model of a complete airfoil flow system were tested. Test conditions were set by varying pressure level to cover the Mach number and Reynolds number range of interest in advanced turbine applications. Selected geometrical variations were studied on each component model to determine these effects. Results of these tests were correlated and compared with data available in the literature. Orifice flow was correlated in terms of discharge coefficients. For the leading edge model this was found to be a weak function of hole Mach number and orifice-to-impinged wall spacing. In the impingement with crossflow tests, the discharge coefficient was found to be constant and thus independent of orifice Mach number, Reynolds number, crossflow rate, and impingement geometry. Crossflow channel pressure drop showed reasonable agreement with a simple one-dimensional momentum balance. Feeder tube orifice discharge coefficients correlated as a function of orifice Mach number and the ratio of the orifice-to-approach velocity heads. Pin fin data was correlated in terms of equivalent friction factor, which was found to be a function of Reynolds number and pin spacing but independent of pin height in the range tested.

Damerow, W. P.↗
NASA NTRS1979

A Copernicus survey of Mg II emission in late-type stars

The behavior of Mg II emission in late-type stars is examined using scan data obtained with the Copernicus satellite. The luminosity in the Mg II k emission line was found to be closely related to stellar absolute magnitude, leading to the suggestion that such correlation may be very useful for future UV observations. The stellar surface flux in the k line was observed to be roughly constant or to decrease slowly with later spectral type, a finding which is then used to show that the pressure at the top of the chromosphere decreases with later spectral type, in agreement with the conclusions by McClintock et al. (1975). An asymmetry in the Mg II k line was noticed to be present in the available data for the stars later than K2-K5.

Weiler, E. J.↗
NASA NTRS1997

Carbon in the Former Soviet Union: The Current Balance

This work has been carried out in a period of great changes in Russia that have brought extreme hardships to the scientific community. We have been fortunate in establishing excellent relationships with the Russian scientific community and believe we have helped to retain coherence in circumstances where the continuation of research was in doubt. We have learned much and have been effective in advancing, even establishing, scholars and programs in Russia that might not otherwise have survived the transition. The vigor of the International Boreal Forest Research Association (IBFRA) is one sign of the value and success of these activities. Largely due to the current political and economic transitions in the former Soviet Union, the forests of much of the FSU are under reduced logging pressure. In addition, there is a decline in air pollution as heavy industry has waned, at least for now. Russian forestry statistics and our personal experience indicate a decline, perhaps as high as 60%, in forest harvesting over the last few years. But, new international market pressures on the forests exist in European Russia and in the Far East. The central government, still the "owner" of Russian forests, is having difficulty maintaining control over forest use and management particularly in the Far East and among the southern territories that have large, nonRussian ethnic populations. Extraordinarily large areas of mixed forest and grasslands, sparse or open forests, and mixed forests and tundra must be considered when calculating forest area It is insufficient to think of Russia as simply forest and nonforest Forest productivity, measured as growth of timber, appears to be in decline in all areas of Russia except in European Russia. Most information and publications on the recent history of these forests is heavily dependent on statistical data from the Soviet era. The interpretation of these data is very much open to debate. Anatoly Shwidenko, a long term collaborator and former senior scientist (mensuration) for the Soviet Committee on Forests, now a scholar at the International Institute of Applied Systems Analysis (IIASA), Vienna, has provided abundant contributions from the data available to him and from his experience. Forest stand carbon is concentrated in the Russian Far East (i.e. Primorski Kray), Central-Southern Siberia and European Russia But, soil carbon can be 10 times forest stand C. Our efforts in mapping the area and changes in area (as well as the internal structure) of forests have made major contributions to our joint understanding of the scale and status of these forests. To realize the importance of this contribution one needs only to recognize that any large scale Soviet-era maps of the area did not include latitude and longitude. Even today, there is great reluctance to provide these data, the basis of any GIS.

Woodwell, G. M.↗
DOE OSTI2021

Spectroscopy of states in 136 Ba using the 138 Ba(p,t) reaction

Background: The 136 Ba isotope is the daughter nucleus in 136 Xe $ββ$ decay. It also lies in a shape transitional region of the nuclear chart, making it a suitable candidate to test a variety of nuclear models. Purpose: To obtain spectroscopic information on states in 136 Ba, which will allow a better understanding of its low-lying structure. These data may prove useful to constrain future 136 Xe → 136 Ba neutrinoless $ββ$ decay matrix element calculations. Methods: Here, a 138 Ba(p, t) reaction was used to populate states in 136 Ba up to approximately 4.6 MeV in excitation energy. The tritons were detected using a high-resolution Q3D magnetic spectrograph. A distorted wave Born approximation analysis was performed for the measured triton angular distributions. Results: 102 excited states in 136 Ba were observed, out of which 52 are reported for the first time. Definite spin-parity assignments are made for 26 newly observed states, while previously ambiguous assignments for ten other states are resolved. Together with other available data, the results are used to determine level densities in 136 Ba. These were compared with theory predictions, obtained using shell model calculations with Hamiltonians previously used for 136 Xe neutrinoless $ββ$ decay matrix element evaluations. Conclusions: The shell model predicted level densities agree reasonably well for the two Hamiltonians. However the results for theory and experiment are found to agree only at lower energies, diverging from one another for the higher lying states, with the discrepancy increasing with energy. This is presumably because of lower production cross sections for a majority of the higher-lying predicted states and the experimental limitations in resolving a large number of nearly degenerate states predicted by the theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1972

Survey of materials for hydrazine propulsion systems in multicycle extended life applications

An assessment is presented of materials compatibility data for hydrazine monopropellant propulsion systems applicable to the Space Shuttle vehicle missions. Materials were evaluated for application over a 10-yr/100-mission operational lifetime with minimum refurbishment. A general materials compatibility rating for a broad range of materials and several propellants based primarily on static liquid propellant immersion testing and an in-depth evaluation of hydrazine decomposition as a function of purity, temperature, material, surface conditions, etc., are presented. The most promising polymeric material candidates for propellant diaphragms and seals appear to have little effect on increasing hydrazine decomposition rates, but the materials themselves do undergo changes in physical properties which can affect their 10-yr performance in multicycle applications. The available data on these physical properties of elastomeric materials as affected by exposure to hydrazine or related environments are presented.

Coulbert, C. D.↗
NASA NTRS2021

The Peculiar Nebula Simeis 57: II. Distance, Nature and Excitation

Simeis 57 (HS 191) is an optically bright nebula in the Cygnus X region with a peculiar appearance that suggests an outflow from a rotating source. Newly obtained observations and archival data reveal Simeis 57 as a low-density (ne∼100cm−3) nebula with an east-to-west excitation gradient. The extinction of the nebula isAV≤2mag. The nebula is recognizable but not prominent in mid-and far-infrared images. In its direction, half a dozen small CO clouds have been identified at VLSR= +5km s−1. One of these coincides with both the optical nebula and a second CO cloud at the nebular velocity- VLSR≈ −10km−1. No luminous stars are embedded in these molecular clouds, nor are any obscured by them and no sufficiently luminous stars are found in the immediate vicinity of the nebula. Instead, all available data points to the evolved star HD 193793 = WR 140 (an O4-5 supergiant and WC7 Wolf–Rayet binary)as the source of excitation, notwithstanding its large separation of 50′, about 25 pc at the stellar distance of 1.7 kpc. Simeis 57 appears to be a part of a larger structure surrounding the HI void centered on HD 193793

L H T Oudshoorn↗
DOE OSTI2022

MIBiG 3.0: a community-driven effort to annotate experimentally validated biosynthetic gene clusters

Abstract With an ever-increasing amount of (meta)genomic data being deposited in sequence databases, (meta)genome mining for natural product biosynthetic pathways occupies a critical role in the discovery of novel pharmaceutical drugs, crop protection agents and biomaterials. The genes that encode these pathways are often organised into biosynthetic gene clusters (BGCs). In 2015, we defined the Minimum Information about a Biosynthetic Gene cluster (MIBiG): a standardised data format that describes the minimally required information to uniquely characterise a BGC. We simultaneously constructed an accompanying online database of BGCs, which has since been widely used by the community as a reference dataset for BGCs and was expanded to 2021 entries in 2019 (MIBiG 2.0). Here, we describe MIBiG 3.0, a database update comprising large-scale validation and re-annotation of existing entries and 661 new entries. Particular attention was paid to the annotation of compound structures and biological activities, as well as protein domain selectivities. Together, these new features keep the database up-to-date, and will provide new opportunities for the scientific community to use its freely available data, e.g. for the training of new machine learning models to predict sequence-structure-function relationships for diverse natural products. MIBiG 3.0 is accessible online at https://mibig.secondarymetabolites.org/.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1987

Research relative to angular distribution of snow reflectance/snow cover characterization and microwave emission

Remote sensing has been applied in recent years to monitoring snow cover properties for applications in hydrologic and energy balance modeling. In addition, snow cover has been recently shown to exert a considerable local influence on weather variables. Of particular importance is the potential of sensors to provide data on the physical properties of snow with high spatial and temporal resolution. Visible and near-infrared measurements of upwelling radiance can be used to infer near-surface properties through the calculation of albedo. Microwave signals usually come from deeper within the snow pack and thus provide depth-integrated information, which can be measured through clouds and does not relay on solar illumination.Fundamental studies examining the influence of snow properties on signals from various parts of the electromagnetic spectrum continue in part because of the promise of new remote sensors with higher spectral and spatial accuracy. Information in the visible and near-infrared parts of the spectrum comprise nearly all available data with high spatial resolution. Current passive microwave sensors have poor spatial resolution and the data are problematic where the scenes consist of mixed landscape features, but they offer timely observations that are independent of cloud cover and solar illumination.

Dozier, Jeff↗
DOE OSTI2020

Learning and meta-learning of stochastic advection–diffusion–reaction systems from sparse measurements

Physics-informed neural networks (PINNs) were recently proposed in [18] as an alternative way to solve partial differential equations (PDEs). A neural network (NN) represents the solution, while a PDE-induced NN is coupled to the solution NN, and all differential operators are treated using automatic differentiation. Here, we first employ the standard PINN and a stochastic version, sPINN, to solve forward and inverse problems governed by a non-linear advection–diffusion–reaction (ADR) equation, assuming we have some sparse measurements of the concentration field at random or pre-selected locations. Subsequently, we attempt to optimise the hyper-parameters of sPINN by using the Bayesian optimisation method (meta-learning) and compare the results with the empirically selected hyper-parameters of sPINN. In particular, for the first part in solving the inverse deterministic ADR, we assume that we only have a few high-fidelity measurements, whereas the rest of the data is of lower fidelity. Hence, the PINN is trained using a composite multi-fidelity network, first introduced in [12], that learns the correlations between the multi-fidelity data and predicts the unknown values of diffusivity, transport velocity and two reaction constants as well as the concentration field. For the stochastic ADR, we employ a Karhunen–Loève (KL) expansion to represent the stochastic diffusivity, and arbitrary polynomial chaos (aPC) to represent the stochastic solution. Correspondingly, we design multiple NNs to represent the mean of the solution and learn each aPC mode separately, whereas we employ a separate NN to represent the mean of diffusivity and another NN to learn all modes of the KL expansion. For the inverse problem, in addition to stochastic diffusivity and concentration fields, we also aim to obtain the (unknown) deterministic values of transport velocity and reaction constants. The available data correspond to 7spatial points for the diffusivity and 20 space–time points for the solution, both sampled 2000 times. We obtain good accuracy for the deterministic parameters of the order of 1–2% and excellent accuracy for the mean and variance of the stochastic fields, better than three digits of accuracy. In the second part, we consider the previous stochastic inverse problem, and we use Bayesian optimisation to find five hyper-parameters of sPINN, namely the width, depth and learning rate of two NNs for learning the modes. Here, we obtain much deeper and wider optimal NNs compared to the manual tuning, leading to even better accuracy, i.e., errors less than 1% for the deterministic values, and about an order of magnitude less for the stochastic fields.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

D–MOPH–25: diverse MOF–molecule pairs for Henry’s constants prediction

Computational methods like grand-canonical Monte Carlo simulations and machine learning (ML) have accelerated metal–organic frameworks (MOF) exploration but are typically limited to a narrow range of adsorbates due to data availability and force field constraints. In this study, we introduce a dataset of diverse MOF–molecule pairs for Henry’s constant prediction, D–MOPH–25, which systematically explores a diverse chemical space by combining 113 molecular adsorbates with over 5000 MOF structures through an active learning process. D–MOPH–25 constitutes the most diverse adsorbate dataset used in any ML study of molecular adsorption in MOFs to date. Our workflow builds a benchmark for predicting Henry’s constants at 300 K, leveraging conformal prediction for uncertainty quantification. Assessment through Shannon entropy and uniform manifold approximation and projection confirms the comprehensiveness of D–MOPH–25 while highlighting the importance of robust classification to filter out unphysical data points in regression tasks. Although future enhancements in model architecture and sampling criteria could improve predictive performance, our dataset already spans the target space using only 2.31% of total possibilities. This comprehensive dataset facilitates assessment of model generalizability across adsorbate species and can establish a foundation for high-throughput MOF screening and ML-driven separation processes.

active learning↗