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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 289 records · Page 16

Battery Life Prediction Using Reduced-Order Physics Models and Machine Learning (CRADA Final Report)

Phase 1 (Original CRADA, plus no-cost extension modifications #1-3, 6/1/2017 to 3/13/2021): The Australian Department of Defence (AUDoD) is performing accelerated aging tests of Li-ion batteries to benchmark their reliability and degradation characteristics. Using its previously developed battery lifetime predictive model framework, the National Laboratory of the Rockies (NLR) will develop analytical models based the AUDoD data to predict lifetime of the multiple Li-ion battery chemistries under real-world use scenarios of interest to AUDoD. The NLR model is based on physical degradation mechanisms encountered by Li-ion batteries and has been previously validated. Phase 2 (CRADA modification #4, plus no-cost extension modification #5, 2/22/2021 to 3/30/2025): Train and support Australian Department of Defence personnel to use NLR software for model-based estimation of Li-ion battery lifetime using accelerated battery aging data collected by the Australian Department of Defence. Under separate DOE funding from 2019 to 2021, NLR enhanced its battery life-prediction software using machine learning algorithms to automate portions of the model-fitting process, requiring significantly less labor and expert judgment and also adding uncertainty quantification, increasing statistical rigor. Under Phase 2, NLR will customize NLR Software and provide it to AuDoD. NLR will enhance its NLR Model to capture aging modes of AuDoD's multi-cell modules, including cell-balancing effects. NLR will develop example single-cell and multi-cell models based on one AuDoD battery aging dataset. NLR will train AuDoD personnel on NLR Software. By the conclusion of the project, NLR will have provided AuDoD the training materials, a user manual and software needed to perform their own analysis of additional and/or future battery aging datasets.

33 ADVANCED PROPULSION SYSTEMS↗

Arctic Warming in Response to Regional Aerosol Emissions Reductions

This study examines the Arctic surface air temperature response to regional aerosol emissions reductions using three fully coupled chemistry–climate models: National Center for Atmospheric Research-Community Earth System Model version 1, Geophysical Fluid Dynamics Laboratory-Coupled Climate Model version 3 (GFDL-CM3) and Goddard Institute for Space Studies-ModelE version 2. Each of these models was used to perform a series of aerosol perturbation experiments, in which emissions of different aerosol types (sulfate, black carbon (BC), and organic carbon) in different northern mid-latitude source regions, and of biomass burning aerosol over South America and Africa, were substantially reduced or eliminated. We find that the Arctic warms in nearly every experiment, the only exceptions being the U.S. and Europe BC experiments in GFDL-CM3 in which there is a weak and insignificant cooling. The Arctic warming is generally larger than the global mean warming (i.e. Arctic amplification occurs), particularly during non-summer months. The models agree that changes in the poleward atmospheric moisture transport are the most important factor explaining the spread in Arctic warming across experiments: the largest warming tends to coincide with the largest increases in moisture transport into the Arctic. In contrast, there is an inconsistent relationship (correlation) across experiments between the local radiative forcing over the Arctic and the simulated Arctic warming, with this relationship being positive in one model (GFDL-CM3) and negative in the other two. Our results thus highlight the prominent role of poleward energy transport in driving Arctic warming and amplification, and suggest that the relative importance of poleward energy transport and local forcing/feedbacks is likely to be model dependent.

Arctic↗

Modeling Sea Ice Albedo and Transmittance Measurements With A Fully-Coupled Radiative Transfer Model

A rigorous treatment of the sea ice medium has been incorporated in the advanced Coupled Ocean-Atmosphere Radiative Transfer (COART) model. The inherent optical properties (IOPs) of brine pockets and air bubbles over the 0.25-4.0 μm spectral region are parameterized as a function of the vertical profile of the sea ice physical properties (temperature, salinity and density). We test the model performance using available albedo and transmittance measurements collected during the Impacts of Climate on the Ecosystems and Chemistry of the Arctic Pacific Environment (ICESCAPE) and the Surface Heat Budget of the Arctic Ocean (SHEBA) field campaigns. The observations are adequately simulated when at least three layers are used to represent bare (first-year and multi-year) ice, including a thin top layer characterized by low density and high scattering. Two layers can be sufficient to model isolated cases of multi-year ice, and apply well to ponded ice except for shallow ponds over thick ice. The albedo and transmittance of ponded ice in the visible are mainly determined by the optical properties of the ice underlying the water layer used to model the pond. Sensitivity results indicate that the air volume or ice density has the largest impact on the simulated fluxes. Possible contamination from light-absorbing impurities, such as black carbon or ice algae, is also implemented in the model and is able to effectively reduce the albedo and transmittance in the visible spectrum to further improve the model-observation agreement. The agreement between the observed and modeled spectra validates the parameterization of the sea ice IOPs, and endorses COART as an accurate tool for radiation studies in the cryosphere.

Coupled Ocean-9 Atmosphere Radiative Transfer (COA↗

Distributed-Memory Sparse Deep Neural Network Inference Using Global Arrays

Partitioned Global Address Space (PGAS) models exhibit tremendous promise in developing efficient and productive distributed-memory parallel applications. They have been used extensively in scientific computations due to conveniently offering a ``shared-memory''-like model and convenient interfaces that separate communication with synchronization. Traditionally, PGAS communication models have been applied to dense/contiguously distributed data, but most modern applications depict varied levels of sparsity. Existing PGAS models require certain adaptations to support distributed sparse computations, since associated computations often require matrix arithmetic, in addition to data movement. The Global Arrays toolkit from Pacific Northwest National Laboratory (PNNL) is one of the earliest PGAS models to combine one-sided data communication and distributed matrix operations and is still used in the popular NWChem quantum chemistry suite. Recently, we have expanded the Global Arrays toolkit to support common sparse operations, like sparse matrix-dense matrix multiplies (SpMM), sparse matrix-sparse matrix multiplication (SpGEMM) and Sampled Dense-Dense Matrix Multiplication (SDDMM). As it turns out, these operations are the bedrock of sparse Deep Learning (DL); sparse deep neural networks and Graph Neural Networks (GNNs) have gained increasing attention recently in achieving speedups on training and inference with reduced memory footprints. Unlike scientific applications in High Performance Computing (HPC), modern (distributed-memory capable) DL toolkits often rely on non-standardized and closed-source vendor software optimizations, creating challenges in software-hardware co-design at scale. Our goal is to support a variety of distributed-memory sparse matrix operations and helper functions in the newly created Sparse Global Arrays (SGA), such that it is possible to build portable and productive Machine Learning scenarios for algorithm/software and hardware codesign purposes. Contemporary data-parallel schemes for training/inference are undergoing a major overhaul since model replication limits scalability and causes resource inefficiencies. As such, we have adopted tensor parallelism in decomposing the model and inputs, to mitigate memory issues. Current implementation is built on top of MPI and uses CPUs to maximize the portability across the platforms.

Distributed computing, machine learning↗

Streamtube analysis of supersonic combustion in an in-tube-scramjet

The chemical nonequilibrium flow around a projectile propelled by supersonic combustion inside a tube of premixed, stoichiometric H2-air mixture is examined using a quasi-one-dimensional flow model and a 28-reactions/13 species chemistry model. Two series of calculations have been performed; one at the initial pressure 5 atm and the other 0.01 atm. Three projectile Mach numbers, namely 8, 10 and 5 were used. The minimum cone angle of the projectile forebody needed for triggering ignition can be estimated from the results of the calculations. The numerical results also show that high initial pressure reduces the induction and reaction zones to a single detonation front, and thrust is produced by the high pressure in the combustor and nozzle. Low initial pressure lengthens the reaction zone. In all the cases, the momentum of the flow changes only slightly because the tube in which the projectile travels limits the area for the nozzle flow to expand.

Yip, T. Gary↗

Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers

The quantum Drude oscillator (QDO) model has been widely used as an efficient surrogate to describe the electric response properties of matter as well as long-range interactions in molecules and materials. Most commonly, QDOs are coupled within the dipole approximation so that the Hamiltonian can be exactly diagonalized, which forms the basis for the many-body dispersion method [Phys. Rev. Lett. 108, 236402 (2012)]. The dipole coupling is efficient and allows us to study non-covalent many-body effects in systems with thousands of atoms. However, there are two limitations: (i) the need to regularize the interaction at short distances with empirical damping functions and (ii) the lack of multipolar effects in the coupling potential. In this work, we convincingly address both limitations of the dipole-coupled QDO model by presenting a numerically exact solution of the Coulomb-coupled QDO model by means of quantum Monte Carlo methods. We calculate the potential-energy surfaces of homogeneous QDO dimers, analyzing their properties as a function of the three tunable parameters: frequency, reduced mass, and charge. We study the coupled-QDO model behavior at short distances and show how to parameterize this model to enable an effective description of chemical bonds, such as the covalent bond in the H2 molecule.

Chemistry↗

Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids

Molecular diffusion coefficients calculated using molecular dynamics (MD) simulations suffer from finite-size (i.e., finite box size and finite particle number) effects. Results from finite-sized MD simulations can be upscaled to infinite simulation size by applying a correction factor. For self-diffusion of single-component fluids, this correction has been well-studied by many researchers including Yeh and Hummer (YH); for binary fluid mixtures, a modified YH correction was recently proposed for correcting MD-predicted Maxwell–Stephan (MS) diffusion rates. In this study we use both empirical and machine learning methods to identify improvements to the finite-size correction factors for both self-diffusion and MS diffusion of binary Lennard-Jones (LJ) fluid mixtures. Using artificial neural networks (ANNs), the error in the corrected LJ fluid diffusion is reduced by an order of magnitude versus existing YH corrections, and the ANN models perform well for mixtures with large dissimilarities in size and interaction energies where the YH correction proves insufficient.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In Situ Prediction of Microstructure and Mechanical Properties in Laser-Remelted Al-Si Alloys: Towards Enhanced Additive Manufacturing

Laser surface remelting of aluminum alloys has emerged as a promising technique to enhance mechanical properties through refined microstructures. This process involves rapid cooling rates ranging from 10 3 to 10 8 °C/s, which increase solid solubility within aluminum alloys, shifting their eutectic composition to a larger value of silicon content. Consequently, the resulting microstructure combines a strengthened aluminum matrix with silicon fibers. This study focuses on the laser scanning of Al-Si aluminum alloy to reduce the size of aluminum matrix spacings and transform fibrous silicon particles from micrometer to nanometer dimensions. Analysis revealed that the eutectic structure contained 17.55% silicon by weight, surpassing the equilibrium eutectic composition of 12.6% silicon. Microstructure dimensions within the molten zones, termed ‘melt pools’, were extensively examined using Scanning Electron Microscopy (SEM) at intervals of approximately 20 μm from the surface. A notable increase in hardness, exceeding 50% compared to the base plate, was observed in the melt pool regions. Thus, it is exemplified that laser surface remelting introduces a novel strengthening mechanism in the alloy. Moreover, this study develops an in situ method for predicting melt pool properties and dimensions. A predictive model is proposed, correlating energy density and spectral signals emitted during laser remelting with mechanical properties and melt pool dimensions. This method significantly reduces characterization time from days to seconds, offering a streamlined approach for future studies in additive manufacturing.

36 MATERIALS SCIENCE↗

Forte: A suite of advanced multireference quantum chemistry methods

Software development plays a critical role in advancing quantum chemistry, enabling the exploration of new fundamental theoretical ideas and modeling systems of ever-increasing complexity. In the past decade, the availability of quantum chemistry packages that use modular designs and provide application programming interfaces (APIs) has enabled the creation of specialized software plugins, enhancing the capabilities of the original codes. Here, the availability of well-documented APIs is particularly beneficial in the context of academic scientific software development because it reduces the entry barrier for new developers and shields them from the complexities of large software projects.

74 ATOMIC AND MOLECULAR PHYSICS↗

Shrub Seedling Experiment: Environmental Conditions, Vegetation Composition, and Seedling Recruitment, Seward Peninsula, Alaska, 2018-2019

In June 2018, a manipulative seed-addition experiment was established at the Council Mile Marker 71 (CN_MM71), Quartz Creek Burn Area (Kougarok Mile Marker 86), and Quartz Creek Unburned (Kougarok Mile Marker 80) sites on the Seward Peninsula, Alaska. At each site, 5 replicate blocks were established in disturbed and intact upland tussock tundra (a total of 40 plots). Disturbed plots at Council were located on thermo-erosional (thermokarst) slopes, while disturbed plots in Quartz Creek were in burned areas affected by the Mingvk Lake fire in 2015. Using a split-plot design, an additional manual disturbance treatment (scraping to remove the surface bryophyte layer) was implemented across all blocks in June 2018. Seeds of five erect, deciduous shrubs were broadcast seeded into each plot in June 2018, and seedlings were censused in August 2018 and August 2019. The dataset includes ancillary measurements of plot-level environmental conditions (soil temperature, moisture, chemistry, thaw depth, microtopography, substrate thickness) and vegetation composition (NDVI and estimated percent cover by species and plant functional type). Dataset contains 10 csv data files (five data files with corresponding data dictionaries and one file-level metadata file) and one pdf user guide. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Similitude requirements for hypersonic, rarefied, nonequilibrium flow

Similitude requirements for hypersonic, rarefied flow with nonequilibrium chemistry and vibration are presented. The full Navier-Stokes equations with catalytic or noncatalytic walls and with or without slip conditions are nondimensionalized. The heat transfer coefficient is written in terms of fourteen dimensionless parameters and reduced to four by making the binary scaling assumption. Duplication of blunt and sharp nose heat transfer requires the use of air over a geometrically similar model with the same free stream velocity, wall temperature and product of free stream density and characteristic length. Estimates of this heat transfer coefficient are also presented.

Hendricks, W. L.↗

Thermographic Imaging of the Space Shuttle During Re-Entry Using a Near Infrared Sensor

High resolution calibrated near infrared (NIR) imagery of the Space Shuttle Orbiter was obtained during hypervelocity atmospheric re-entry of the STS-119, STS-125, STS-128, STS-131, STS-132, STS-133, and STS-134 missions. This data has provided information on the distribution of surface temperature and the state of the airflow over the windward surface of the Orbiter during descent. The thermal imagery complemented data collected with onboard surface thermocouple instrumentation. The spatially resolved global thermal measurements made during the Orbiter s hypersonic re-entry will provide critical flight data for reducing the uncertainty associated with present day ground-to-flight extrapolation techniques and current state-of-the-art empirical boundary-layer transition or turbulent heating prediction methods. Laminar and turbulent flight data is critical for the validation of physics-based, semi-empirical boundary-layer transition prediction methods as well as stimulating the validation of laminar numerical chemistry models and the development of turbulence models supporting NASA s next-generation spacecraft. In this paper we provide details of the NIR imaging system used on both air and land-based imaging assets. The paper will discuss calibrations performed on the NIR imaging systems that permitted conversion of captured radiant intensity (counts) to temperature values. Image processing techniques are presented to analyze the NIR data for vignetting distortion, best resolution, and image sharpness. Keywords: HYTHIRM, Space Shuttle thermography, hypersonic imaging, near infrared imaging, histogram analysis, singular value decomposition, eigenvalue image sharpness

Zalameda, Joseph N.↗

Solar Effects on Climate and the Maunder Minimum: Minimum Certainty

The current state of our understanding of solar effects on climate is reviewed. As an example of the relevant issues, the climate during the Maunder Minimum is compared with current conditions in GCM simulations that include a full stratosphere and parameterized ozone response to solar spectral irradiance variability and trace gas changes. The GISS Global Climate/Middle Atmosphere Model coupled to a q-flux/mixed layer model is used for the simulations, which begin in 1500 and extend to the present. Experiments were made to investigate the effect of total versus spectrally-varying solar irradiance changes; spectrally-varying solar irradiance changes on the stratospheric ozone/climate response with both pre-industrial and present trace gases; and the impact on climate and stratospheric ozone of the preindustrial trace gases and aerosols by themselves. The results showed that: (1) the Maunder Minimum cooling relative to today was primarily associated with reduced anthropogenic radiative forcing, although the solar reduction added 40% to the overall cooling. There is no obvious distinguishing surface climate pattern between the two forcings. (2)The global and tropical response was greater than 1 C, in a model with a sensitivity of 1.2 C per W m-2. To reproduce recent low-end estimates would require a sensitivity 1/4 as large. (3) The global surface temperature change was similar when using the total and spectral irradiance prescriptions, although the tropical response was somewhat greater with the former, and the stratospheric response greater with the latter. (4) Most experiments produce a relative negative phase of the NAO/AO during the Maunder Minimum, with both solar and anthropogenic forcing equally capable, associated with the tropical cooling and relative poleward EP flux refraction. (5) A full stratosphere appeared to be necessary for the negative AO/NAO phase, as was the case with this model for global warming experiments, unless the cooling was very large, while the ozone response played a minor role and did not influence surface temperature significantly. (6) Stratospheric ozone was most affected by the difference between present day and preindustrial atmospheric composition and chemistry, with increases in the upper and lower stratosphere during the Maunder Minimum. While the estimated UV reduction led to ozone decreases, this was generally less important than the anthropogenic effect except in the upper middle stratosphere, as judged by two different ozone photochemistry schemes. (7) The effect of the reduced solar irradiance on stratospheric ozone and on climate was similar in Maunder Minimum and current atmospheric conditions.

Rind, David↗

Transport and chemistry of isoprene and its oxidation products in deep convective clouds

Deep convective clouds can transport trace gases from the planetary boundary layer into the upper troposphere where subsequent chemistry may impact aerosol particle formation and growth. In this modelling study, we investigate processes that affect isoprene and its oxidation products injected into the upper troposphere by an isolated deep convective cloud in the Amazon. We run a photochemical box model with coupled cloud microphysics along hundreds of individual air parcel trajectories sampled from a cloud-resolving model simulation of a convective event. The box model simulates gas-phase chemical reactions, gas scavenging by liquid and ice hydrometeors, and turbulent dilution inside a deep convective cloud. The results illustrate the potential importance of gas uptake to anvil ice in regulating the intensity of the isoprene oxidation and associated low volatility organic vapour concentrations in the outflow. Isoprene transport and fate also depends on the abundance of lightning-generated nitrogen oxide radicals (NO x = NO + NO 2 ). If gas uptake on ice is efficient and lightning activity is low, around 30% of the boundary layer isoprene will survive to the cloud outflow after approximately one hour of transport, while all the low volatile oxidation products will be scavenged by the cloud hydrometeors. If lightning NO x is abundant and gas uptake by ice is inefficient, then all isoprene will be oxidised during transport or in the immediate outflow region, while several low volatility isoprene oxidation products will have elevated concentrations in the cloud outflow. Reducing uncertainties associated with the uptake of vapours on ice hydrometeors, especially HO 2 and oxygenated organics, is essential to improve predictions of isoprene and its oxidation products in deep convective outflows and their potential contribution to new particle formation and growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pyridoxal 5'-phosphate dependent reactions: Analyzing the mechanism of aspartate aminotransferase

Enzyme catalysis is the primary activity in energy and information metabolism and enzyme cofactors are key to the catalytic ability of most enzymes. Pyridoxal 5'-phosphate (PLP) cofactor, derived from Vitamin B6, is widely distributed in nature and has significant latitude in catalytic diversity. X-ray crystallography has revealed the structures of diverse PLP dependent enzymes from multiple families. But these structures are incomplete, lacking the positions of protons essential for understanding enzymatic mechanisms. Here, we review the diversity of PLP and discuss the use of neutron crystallography and joint X-ray/neutron refinement of Fold Type I aspartate aminotransferase to visualize the positions of protons in both the internal and external aldimine forms. Strategies used to prepare extremely large crystals required for neutron diffraction and the approach to data refinement including the PLP cofactor are discussed. The observed positions of protons, including one located in a previously unknown low-barrier hydrogen bond, have been used to create more accurate models for computational analysis. The results revealed a new mechanism for the transaminase reaction where hyperconjugation is key to reducing the energy barrier which finally provides a clear explanation of the Dunathan alignment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity

ASH1L histone methyltransferase plays a crucial role in the pathogenesis of different diseases, including acute leukemia. While ASH1L represents an attractive drug target, developing ASH1L inhibitors is challenging, as the catalytic SET domain adapts an inactive conformation with autoinhibitory loop blocking the access to the active site. Here, by applying fragment-based screening followed by medicinal chemistry and a structure-based design, we developed first-in-class small molecule inhibitors of the ASH1L SET domain. The crystal structures of ASH1L-inhibitor complexes reveal compound binding to the autoinhibitory loop region in the SET domain. When tested in MLL leukemia models, our lead compound, AS-99, blocks cell proliferation, induces apoptosis and differentiation, downregulates MLL fusion target genes, and reduces the leukemia burden in vivo. This work validates the ASH1L SET domain as a druggable target and provides a chemical probe to further study the biological functions of ASH1L as well as to develop therapeutic agents.

60 APPLIED LIFE SCIENCES↗

High-Fidelity Accelerated Design of High-performance Electrochemical Systems

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials will be critical, but their development currently relies heavily on human-time-intensive experimental trial and error and computationally expensive first-principles, meso-scale and continuum simulations. To accelerate this process, our team has developed the AutoMat platform. AutoMat can accelerate development of new electrochemical materials along two avenues: first, automated input generation and management of simulations at multiple lengthscales as well as “handoff” of outputs from one lengthscale as inputs to the next; and second, replacement of the most computationally intensive simulation processes with machine-learned surrogate models. The crux of our team’s effort was not “reinventing the wheel” by developing entirely new techniques, but rather building a “superhighway” that allows existing state-of-the-art techniques to run faster and more smoothly than before. AutoMat can utilize tools spanning from first-principles quantum chemistry computations to automated robotic experimentation, and is driven by design space search techniques to reduce the number of iterations through the full simulation loop by rapidly targeting promising regions of design spaces such as single-atom alloy catalysts or blends of liquid electrolytes.

25 ENERGY STORAGE↗

Global Analysis of the Effects of Dust on the Photodissociation Rates

Aerosols scatter and absorb UV radiation and consequently either enhance or reduce the actinic fluxes and photolysis rates. Mineral dust particles are known to absorb UV radiation, but the impact on the photolysis rates is complicated by the optical properties dependency on the particle size, composition and wavelength. The high spatial and temporal variabilities of the dust size distribution add difficulties to the global analysis. The Georgia Tech/Goddard Global Ozone Chemistry Aerosol Radiation and Transport (GOCART) model has been used to simulate several years of the global distribution of mineral dust in the troposphere. The optical parameters (extinction efficiency, single scattering albedo and asymmetry parameter) of the seven particle sizes (from 0.1 to 5 microns), transported by the model, have been inserted in the Tropospheric Ultraviolet-Visible (TUV) radiation model version 4. The photodissociation rates of J(N02) and J(03 to O(1D)) have been calculated with TUV-4 with and without dust particles on the global scale. The effects of dust on J(N02) and J(03) will be analyzed with an emphasis on the difference between major dust sources in Africa and Asia.

Ginoux, Paul↗