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103 records · Page 6

Porous Semiconducting K–Sn–Mo–S Aerogel: Synthesis, Local Structure, and Ion-Exchange Properties

Chalcogenide-based aerogels are emerging porous semiconducting nanomaterials that appeal to applications in clean energy and the environment. Here, we report a novel gel, potassium–tin–molybdenum–sulfides (KTMS), that integrates the electrostatically bound K + ions in the covalent network of Sn–Mo–S. Its gelation requires a concurrent reduction of Mo 6+ → Mo 4+/5+ and the oxidation of S 2– → Sn – (n ≈ 1) and Sn 2+ → Sn 4+ . KTMS is an amorphous semiconductor showing quantum confinement effects on band gap energies, 2.1 → 1.4 → 0.9 eV for its wet- → aero- → xerogels. Synchrotron X-ray pair distribution function (PDF) and extended X-ray absorption fine structure (EXAFS) revealed a complex local structure of KTMS consisting of molecular Mo 2 (S 2 ) 6 and Mo 3 S(S 2 ) 6 clusters. In addition, the Sn–S coordination is related to crystalline Na4Sn3S8 and SnS2. KTMS also demonstrated the removal of the radionuclides of Cs + , Sr 2+ , and UO 2 2+ from ppm to ppb levels with distribution constants (Kd) up to ≥104 mL/g. Notably, despite the lack of atomic periodicity in the amorphous KTMS, the K+ ion is ion-exchangeable with chemically diverse Sr 2+ , Cs + , and UO 2 2+ in aqueous solutions; especially the ion-exchange properties of Sr 2+ and UO 2 2+ ≡(O=U=O) 2+ is not known to any chalcogels known to date. The sequestration of Cs + and Sr 2+ was achieved by the exchange of K + in the amorphous KTMS, and the removal of [O=U 6+ =O] 2+ synergistically involves surface sorption via -S····U 6+ =O 2 2+ covalent interactions and ion-exchange via the hard–soft Lewis acid–base paradigm. Overall, cooperative roles played by the diverse bonding motifs, surface-exposed Lewis basic frameworks, and polarizability of the (poly)sulfides make it an exceptional adsorbent for chemically diverse radioactive species. This finding will guide the design of superior sorbents for chemically distinct metal ion separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hvac: Removing I/O Bottleneck for Large-Scale Deep Learning Applications

Scientific communities are increasingly adopting deep learning (DL) models in their applications to accelerate scientific discovery processes. However, with rapid growth in the computing capabilities of HPC supercomputers, large-scale DL applications have to spend a significant portion of training time performing I/O to a parallel storage system. Previous research works have investigated optimization techniques such as prefetching and caching. Unfortunately, there exist non-trivial challenges to adopting the existing solutions on HPC supercomputers for large-scale DL training applications, which include non-performance and/or failures at extreme scale, lack of portability and generality in design, complex deployment methodology, and being limited to a specific application or dataset. To address these challenges, we propose High-Velocity AI Cache (HVAC), a distributed read-cache layer that targets and fully exploits the node-local storage or near node-local storage technology. HVAC seamlessly accelerates read I/O by aggregating node-local or near node-local storage, avoiding metadata lookups and file locking while preserving portability in the application code. We deploy and evaluate HVAC on 1,024 nodes (with over 6000 NVIDIA V100 GPUS) of the Summit supercomputer. In particular, we evaluate the scalability, efficiency, accuracy, and load distribution of HVAC compared to GPFS and XFS-on-NVMe. With four different DL applications, we observe an average 25 % performance improvement atop GPFS and 9% drop against XFS-on-NVMe, which scale linearly and are considered the performance upper bound. We envision HVAC as an important caching library for upcoming HPC supercomputers such as Frontier.

Khan, Awais↗

Fundamental Insights into Cathode Stability: Linking Compositional Tuning and Local Coordination in Complex Metal Oxides under Aqueous Transformations

Compositional tuning of complex metal oxides in Li-ion battery materials influences their performance as well as their end-of-life behavior, in particular, the tendency to release toxic metal cations in aqueous solution. We modeled ternary variants of a parent LiCoO 2 delafossite structure by varying the metal identity and relative amounts. This yielded ten model formulations of Li(A 4/6 B 1/6 C 1/6 )O 2 , where the material is enriched with the A metal and doped with B and C, with Ni, Mn, Co, Fe, Al, V, and Ti as constituent metals. To assess their stability in aqueous conditions, metal release energetics were calculated using a combination of Density Functional Theory calculations and thermodynamics. Metal release in ternary oxides is dictated by subtle variations in the coordination environment of the leaving group. To identify governing chemical features across diverse compositions with varying local coordination environments, we leverage random forest regression and descriptor importance analysis. A key result is that metal–oxygen orbital hybridization, quantified using a projected density-of-states-derived descriptor, H d/p , provides a physically grounded measure of interaction strength that governs metal release energetics. This refined perspective goes beyond conventional oxidation state considerations and offers more robust insights for materials science. Finally, we model defect surface-bound O 2 dimer formation as a proxy for reactive oxygen species (ROS) generation. The results show that Ni-rich compositions more readily stabilize spin-polarized O 2 dimers, corroborating experimental reports of an increased ROS-driven biological response. In conclusion, our results establish a compositional and electronic basis for metal release and surface oxygen reactivity that form a rationale for complex metal oxide design principles.

36 MATERIALS SCIENCE↗

Energy Master Planning: Identifying Framing Constraints that Scope Your Technology Options

This paper addresses the framing constraints for building and community energy projects that must be considered when energy master planning (EMP) is conducted. The constraints cover emissions, sustainability, resilience, regulations and directives, and regional and local limitations such as available energy types, local conditions, and project requirements. The paper reflects development results from participants in an International Energy Agency project on energy master planning and in a U.S. Department of Defense project on technology integration to achieve resilient, low-energy use military installations. It identifies a comprehensive list of framing constraints categorized into locational threats, locational resources, energy and water distribution and storage systems, building and facility, indoor environmental, and equipment in buildings and district systems constraints. In addition, it identifies limits for these constraints that exist in seven participating countries. Some framing constraints can profoundly impact technology selection while others impact the installation of technologies (as in hardening) and have little to no impact on technology selection. Furthermore, framing constraints can be assessed in different ways and there are resources available to help EMP stakeholders evaluate them. Finally, a case is made that identifying and applying framing constraints early in EMP can bring efficiencies and better focus to the EMP process. We come to the conclusion that (1) for holistic energy planning, it is essential to identify and assess the framing constraints that bound an optimized EMP solution, (2) framing constraints limits should be evaluated as either hard or soft or promising technologies may fall out of an EMP analysis, (3) to maintain consistent quality in the EMP process, the identification of framing constraints and their limits, and perhaps their evaluation, should be standardized, (4) a standardized approach could establish a baseline that can be used, built upon, and improved, (5) as automated EMP tools are improved or developed, the resources in this paper could possibly contribute to their interworkings relative to technology screening, and (6) continued climate change and resulting aggressive goal setting will likely drive a continued and strong emphasis on EMP.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Diamond surface functionalization via visible light–driven C–H activation for nanoscale quantum sensing

Nitrogen-vacancy (NV) centers in diamond are a promising platform for nanoscale NMR sensing. Despite significant progress toward using NV centers to detect and localize nuclear spins down to the single spin level, NV-based spectroscopy of individual, intact, arbitrary target molecules remains elusive. Such sensing requires that target molecules are immobilized within nanometers of NV centers with long spin coherence. The inert nature of diamond typically requires harsh functionalization techniques such as thermal annealing or plasma processing, limiting the scope of functional groups that can be attached to the surface. Solution-phase chemical methods can be readily generalized to install diverse functional groups, but they have not been widely explored for single-crystal diamond surfaces. Moreover, realizing shallow NV centers with long spin coherence times requires highly ordered single-crystal surfaces, and solution-phase functionalization has not yet been shown with such demanding conditions. In this work, we report a versatile strategy to directly functionalize C–H bonds on single-crystal diamond surfaces under ambient conditions using visible light, forming C–F, C–Cl, C–S, and C–N bonds at the surface. This method is compatible with NV centers within 10 nm of the surface with spin coherence times comparable to the state of the art. As a proof-of-principle demonstration, we use shallow ensembles of NV centers to detect nuclear spins from surface-bound functional groups. Our approach to surface functionalization opens the door to deploying NV centers as a tool for chemical sensing and single-molecule spectroscopy.

Science & Technology - Other Topics↗

Rational Design of Nanoplasmonic Array Geometries for Biosensing

Background: Molecular diagnostics provide early and accurate diagnosis, which is essential for the prevention and treatment of infectious as well as chronic diseases. These tests are designed to detect disease-specific bioanalytes such as nucleic acid (DNA or RNA) or protein (antigens, antibodies) biomarkers. In the context of infectious disease diagnosis, nucleic acid-based detection methods are known to provide more specific and sensitive results. Here, the presence of a unique sequence belonging to the pathogenic genomic material is targeted to identify species, organism, genera and/or antimicrobial resistant gene markers. The majority of the common nucleic acid based diagnostic techniques require amplification (polymerase chain reaction, isothermal amplification etc.) of the pathogenic genetic material prior to detection impacting diagnostic speed, complexity, and cost thereby limiting ease of use. Thus, the development of simplified nucleic acid-based diagnostics that can be even used in resource-poor settings may hugely benefit patients across the globe. Nanopath is a molecular diagnostics company utilizing a solid-state nanosensor to enable sequence-specific detection of target nucleic acids without the need of amplification. These nanostructures enable ultra-sensitive biomarker detection using geometric, feature-dependent properties highly dependent on the local dielectric environment, allowing them to be sensitive to low concentration binding events. This paper describes an application of this approach to provide highly relevant clinical information within a single doctor’s office visit. Intro: The Nanopath team is in collaboration with NASA (National Aeronautics and Space Administration) and NIST (National Institute of Standards and Technology) to push the bounds of the fundamental physics associated with their biosensing platform. The ability of metals to support electromagnetic surface waves gives rise to surface plasmons when optically illuminated. This property, and its strong sensitivity to changes in the local refractive index, allows for the use of metal nanoparticles as ultra-sensitive transducers. In prior work by members of this team, ensembles of randomly oriented nanoparticles (i.e., colloidal nanorods dispersed on chip) were employed for sequence-specific nucleic acid sensing (1-3). While these particle sensors have the advantage of rapid fabrication, they suffer from low sensitivity and quality factor due to the random particle dispersity. In contrast, in this study we employ ordered array nanoparticle ensembles which can be used to improve sensor sensitivity and figure-of-merit. Study Methods Overview: In this talk, we detail the results of sensing experiments and computational simulations to outline a rational design of the structure of these plasmonic nanoparticle arrays for biomolecular sensing. Through simulation and experiment, we iteratively tailor nanostructure dimension to provide high quality signal and large resonance shifts upon modeled nucleic acid binding. In particular, full-wave electromagnetic simulations were conducted using Lumerical photonic simulation software in which periodic boundary conditions were applied in the x- and y- dimensions for each of the nanoplasmonic sensor geometries. To simulate the resonance response to changes in the bulk solution in contact with the sensor surface, the refractive index of the surrounding media was changed appropriately. Nucleic acid hybridization events were modeled using either using spherical structures approximating the relevant radius of genomic material as estimated by polymer models, or as conformal layers with the known refractive indices for nucleic acids. On the basis of initial simulations, nanosensors were fabricated using traditional electron-beam lithography protocols at NIST. To evaluate consensus between simulations and experiments, bulk sensing experiments were carried out in which the resonance peaks were obtained by submerging the sensors in refractive index standards. Key nanosensor characteristics including resonance peak locations, resonance peak shifts as a function of refractive index, and figure of merit (FOM) of extinction curves were examined between the experimental and simulation results prior to proceeding with simulations on additional geometries and more complex solution conditions, and further device fabrication. This iterative process is repeated toward a rational design of nanoplasmonic array geometries for biosensing optimizing response for targeted disease detection. In summary, this study puts forth a methodology for rational design and characterization of regularly spaced nanoparticle arrays for optics-based biosensing. The results of this study will allow for more informed design of nanostructure geometries towards sequence-specific nucleic acid detection. These improved designs have the potential to improve clinical sensitivity and limit-of-detection across disease indication.

sensor↗

Radioactive Source Localization via Bayesian Particle Filter

In the event of a misplaced radioactive source or other emergency situation, measuring a radiation field, mapping its distribution, and determining a source location are essential tasks to ameliorating the situation. However, radiation fields may be extremely hazardous to human surveyors and minimizing received radiation doses is just as essential. Robots appear to be a potential solution to these problems. Beyond simply measuring radiation, the robot's computer processing capabilities offer a way to apply complex data analysis methods to radiation measurements in real-time. Methods which predict likely source locations can then feed this information into other processes, potentially improving path planning and enabling more efficient measurements. Given a robot mounted with a gamma-ray detector, can we: develop a methodology to account for detector performance across a wide range of source angles, distances, and photon energies? operate an autonomously navigating robot to effectively survey and characterize an area of interest? implement a data analysis method, conventionally used in measurements of motion, for source localization purposes? An open-source TurtleBot 3 robot, running Robot Operating System (ROS) on Ubuntu 16.04 LTS, was fitted with a Kromek GR1{sup R} Cadmium Zinc Telluride (CZT) solid-state gamma-ray detector. As a part of ROS, the packages OpenSlam, gmapping, and amcl were used to perform Simultaneous Localization and Mapping (SLAM), determining the robot's position and mapping the surrounding area. Data was acquired via Lidar mounted on top the TurtleBot 3. Detector Calibration Fit: The equation was fit to 365 counts of various energies, distances, and angles. A MATLAB{sup R} program was written to simulate measurements taken a robot on a random walk, with count data and positions discretized into finite element pixels. Using this program, a sample of 100 runs was performed on a map with a simulated source at the center, with a total of 200 of 2 pixels each. Similarly, multiple runs of the filter were performed on recorded robot measurement data. In both simulation and real tests, when corrected for errors (particles placed outside of bounds or on the robot, and simulation-specific errors), corresponding t-tests of predicted x and y-coordinates were within a 95% confidence interval of the actual position. For the real trial, these positions are slightly skewed right in the x-axis as the robot remained mainly to the left side of the source within the sample area. These simulations demonstrate potential validity for the usage of a particle filter as method of radioactive source localization. In the future, true real-time implementation and data fusion may further augment the performance of the robot to localize lost sources. Additionally, identification of multiple sources, determination of source types, and usage of a collimator are areas to potentially be explored.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Deflections of anisotropic sandwich beams with variable face sheets and core thicknesses

A sandwich construction consists of a low-density core material with high strength face sheets bounded to the top and bottom surfaces. The construction has been widely used in the aerospace and marine industries due to its outstanding characteristics such as noise absorption, weight minimization, heat insulation, and better bending stiffness. In sandwich structures used in high-performance aircraft, the face sheets are often made of fiber-reinforced composite materials and the core is made of honeycomb. The structures may also have variable thickness so as to satisfy aerodynamic requirements. In the stress analysis, the constant-thickness face sheets are usually considered as membrane and the core is assumed to be inextensible but deformable in the thickness direction. The static behavior of variable-thickness, isotropic and homogeneous sandwich beams was successfully studied by employing a constant-thickness theory but allowing stiffnesses to vary in accordance with local thickness variations. It has been recently found in a refined theory that the analyses based on the constant thickness theory locally can lead to significant errors in structural responses if the sandwich beam is thickness-tapered and the cores are deformable in transverse shear. The errors arise mainly from two factors: (1) the transverse shear components of the membrane forces in the face sheets alter the transverse shears carried by the core; and (2) the face-sheet membrane strains arise from transverse shear deformation of the core. In practice the variable thickness may not only exist in core but also in face sheets. The thickness-variations may even be a type of step function. In this case the transverse shear stress in the face sheets and bending stress in the core should be taken into account in the refined theory mentioned. In the present study, energy principles are employed in deriving governing equations for general bending of anisotropic sandwich beams with variable thickness in both face sheets and cores. Solutions to these equations are based on a finite difference scheme. As an example in application, a simply supported thickness-tapered sandwich beam subject to a concentrated load at its center is considered. Let W' be the maximum deflection of the beam in which face sheets are considered as membrane, while W'' is that based on using the modified refined theory. It is found that W' is always larger than W'', however, the magnitude of (W'- W'') appears to be insensitive to the change of the taper of the beam.

Lu, Chu-Ho↗

Description, Usage, and Validation of the MVL-15 Modified Vortex Lattice Analysis Capability

MVL-15 is the most recent version of the Modified Vortex-Lattice (MVL) code developed within the Aerodynamics Systems Analysis Branch (ASAB) at NASA LaRC. The term "modified" refers to the primary modification of the core vortex-lattice methodology: inclusion of viscous aerodynamics tables that are linked to the linear solution via iterative processes. The inclusion of the viscous aerodynamics inherently converts the MVL-15 from a purely analytic linearized method to a semi-empirical blend which retains the rapid execution speed of the linearized method while empirically characterizing the section aerodynamics at all spanwise lattice points. The modification provides a means to assess non-linear effects on lift that occur at angles of attack near stall, and provides a means to determine the drag associated with the application of design strategies for lift augmentation such as the use of flaps or blowing. The MVL-15 code is applicable to the analyses of aircraft aerodynamics during cruise, but it is most advantageously applied to the analysis of aircraft operating in various high-lift configurations. The MVL methodology has been previously conceived and implemented; the initial concept version was delivered to the ASAB in 2001 (van Dam, C.), subsequently revised (Gelhausen, P. and Ozoroski, T. 2002 / AVID Inc., Gelhausen, P., and Roberts, M. 2004), and then overhauled (Ozoroski, T., Hahn, A. 2008). The latest version, MVL-15 has been refined to provide analysis transparency and enhanced to meet the analysis requirements of the Environmentally Responsible Aviation (ERA) Project. Each revision has been implemented with reasonable success. Separate applications of the methodology are in use, including a similar in-house capability, developed by Olson, E. that is tailored for structural and acoustics analyses. A central premise of the methodology is that viscous aerodynamic data can be associated with analytic inviscid aerodynamic results at each spanwise wing section, thereby providing a pathway to map viscous data to the inviscid results. However, a number of factors can sidetrack the analysis consistency during various stages of this process. For example, it should be expected that the final airplane lift curve and drag polar results depend strongly on the geometry and aerodynamics of the airfoil section; however, flap deflections and flap chord extensions change the local reference geometry of the input airfoil, the airplane wing, the tabulated non-dimensional viscous aerodynamics, and the spanwise links between the linear and the viscous aerodynamics. These changes also affect the bound circulation and therefore, calculation and integration of the induced angle of attack and induced drag. MVL-15 is configured to ensure these types of challenges are properly addressed. This report is a comprehensive manual describing the theory, use, and validation of the MVL-15 analysis tool. Section 3 summarizes theoretical, procedural, and characteristic features of MVL-15, and includes a list of the files required to setup, execute, and summarize an analysis. Section 4, Section 5, Section 6, and Section 7 combine to comprise the User's Guide portions of this report. The MVL-15 input and output files are described in Section 4 and Section 5, respectively; the descriptions are supplemented with example files and information about the file formats, parameter definitions, and typical parameter values. Section 6 describes the Wing Geometry Setup Utility and the 2d-Variants Utility files that simplify and assist setting up a consistent set of MVL-15 geometry and aerodynamics input parameters and input files. Section 7 describes the use of the 3d-Results Presentation Utility file that can be used to automatically create summary tables and charts from the MVL-15 output files. Section 8 documents the Validation Results of an extensive and varied validation test matrix, including results of an airplane analysis representative of the ERA Program. A start-to-finish example of the airplane analysis procedure is described in Section 7.

Ozoroski, Thomas A.↗

Opportunities to Implement Solutions to Achieve Remedial Action Objectives in Consideration of Stakeholder Interests - 20365

A case study in the implementation of a soils excavation and removal project conducted at a Formerly Utilized Sites Remedial Action Program (FUSRAP) Maywood Superfund Site (FMSS) vicinity property; an active commercial business, in a densely populated area, with significant operational, technical and, logistical constraints that were expected to limit areas that could be remediated. The United States Army Corps of Engineers-led (USACE) team successfully navigated complex overlapping stakeholder interests to achieve a more efficient and complete removal of contaminated soils and debris while minimizing unnecessary excess costs to the Government. This paper centers on FUSRAP activities at the FMSS vicinity property located at 149-151 Maywood Avenue, Maywood, Bergen County, New Jersey. For most of its FUSRAP history, this ∼109,000 square meter (27-acre) property housed a now-demolished ∼26,000 square meter (6.5-acre) warehouse operated by Sears Logistics Services, a unit of the Sears Roebuck Company (Figure 2). Sears ended its property lease and vacated the warehouse in December 2016. Given that long history and for the purposes of this paper, the property will be referred to as the 'Sears property' or simply 'the property.' The Sears property is approximately 109,000 square meters (27-acres) and is currently zoned for commercial use. The property is bound to the north and northwest by 100 West Hunter Avenue (the Stepan Company), to the northeast by 205 Maywood Avenue, to the east by Maywood Avenue, to the south by 23 West Howcroft Road, and to the west by businesses on NJ Route 17 and the NJ Route 17 roadway. Until December 2016, the property housed a warehouse and distribution center operated by Sears Logistical Services. On-site structures were demolished by the property owner in 2017. The warehouse covered the north section of the property along the Stepan Company property line. A railroad spur from the adjacent property now known as the Maywood Interim Storage Site (MISS) ended at the northeast corner of the warehouse. Wetlands were located east of the warehouse; the rest of the property was covered with paved parking lots and grassed areas. During remediation at the property, opportunities frequently arose where the project team was able to coordinate effectively with stakeholders to sequence remediation activities to facilitate removal of otherwise inaccessible soils and identify opportunities for materials reuse when supported by residual radiological and chemical levels. Some specific opportunities include: - remediating individual truck loading dock bays to maintain tenant operations; - working along a busy highway and in a utility corridor containing a 30-inch high pressure gas main; - remediating Lodi Brook and associated wetlands requiring bypass pumping and other diversionary structures to maintain local community stormwater drainage; - protecting during remediation and supporting access to facilitate tenant/owner maintenance of critical fire protection and water supply system service lines buried in contaminated soils and necessary for safe warehouse operations; and - coordinating with stakeholders to ensure non-radiological contaminants of concern for the site (unaffiliated with FUSRAP) were addressed by the responsible party in a manner that maximized benefit to all parties while supporting an efficient overall site remediation program. Once the property was vacant and the warehouse structure and radiologically non-impacted above-grade structures were demolished, the project identified an opportunity to significantly reduce the volume of waste associated with the foundation of the former warehouse, a foundation suspected of being partially constructed in radiologically contaminated soils. The project developed and implemented supplemental radiological verification survey and sampling strategies based on radiological cross-contamination risk potential with process flow-charts and screening-level based decision points; a program that classified saw-cut sections of concrete based on observed residual surface radioactivity conditions using a combination of gamma sensitive sodium-iodide scans and beta sensitive Geiger-Muller direct measurements. The proposed approach was reviewed with stakeholders with feedback, including consideration of applicable State of New Jersey Site Remediation Program criteria and guidance before implementation. Once classified, additional sampling was performed at frequencies driven by screening. The sampling methods, stockpile sampling frequencies, criteria and, approach to data evaluation were developed in consideration of existing site cleanup standards, regional background ranges, State of New Jersey radiological remediation program guidance, and specific stakeholder input With the property remediation and survey efforts nearly completed, it is relevant to examine retrospectively the objectives, assumptions and limitations in the remedial design (i.e., what was planned) versus what was able to be accomplished through effective teaming. Benefits to other environmental remediation site programs include better understanding of how to work effectively with stakeholders to achieve win-win outcomes, and approaches to site remediation, waste minimization and materials reuse that were successful in their overall outcomes. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Feeding Ten Billion People Is Possible Within Four Terrestrial Planetary Boundaries

Global agriculture puts heavy pressure on planetary boundaries, posing the challenge to achieve future food security without compromising Earth system resilience. On the basis of process-detailed, spatially explicit representation of four interlinked planetary boundaries (biosphere integrity, land-system change, freshwater use, nitrogen flows) and agricultural systems in an internally consistent model framework, we here show that almost half of current global food production depends on planetary boundary transgressions. Hotspot regions, mainly in Asia, even face simultaneous transgression of multiple underlying local boundaries. If these boundaries were strictly respected, the present food system could provide a balanced diet (2,355 kcal per capita per day) for 3.4 billion people only. However, as we also demonstrate, transformation towards more sustainable production and consumption patterns could support 10.2 billion people within the planetary boundaries analysed. Key prerequisites are spatially redistributed cropland, improved water–nutrient management, food waste reduction and dietary changes. Adoption of the Sustainable Development Goals by all nations in 2015 is the first ever commitment to a world development path that safeguards the stability of the Earth system as a prerequisite for meeting universal human standards1. The longstanding challenge of achieving food security through sustainable agriculture is particularly acute in this context as world agriculture is a leading cause for the current transgressions of multiple planetary boundaries (PBs) globally and regionally2–5. The PB framework is a comprehensive scientific attempt to synoptically define our planet’s biogeophysical limits to anthropogenic interference. It suggests bounds to nine interacting processes that together delineate a Holocene-like Earth system state. The Holocene is chosen as the reference state as it is the only period known to provide a safe operating space for a world population of several billion people, and according to a precautionary principle, the PBs are set in sufficient distance from processes that may critically undermine Earth system resilience and global sustainability. A challenging question, thus, is whether human development goals such as food security can be met while maintaining multiple PBs along with their subglobal manifestations. Further PB transgressions could jeopardize the chances of providing sufficient food for a world population projected to be wealthier and reach >9 billion by 2050. This conundrum portrays a tradeoff between Earth’s biophysical carrying capacity and humankind’s rising food demand, calling in response for radical rethinking of food production and consumption patterns6–9. Yield gap closures, avoidance of excessive input use, shifts towards less resource-demanding diets, food waste reductions and efficient international trade are crucial options for sustainably increasing the food supply10–15. For example, enhancing water-use efficiency on irrigated and rain-fed farms can triple or quadruple crop yields in low-performing systems, suggesting possible global gains of >20% (ref. 16). Even higher gains appear feasible through globally optimized configurations of the land-use pattern17, and cutting food losses by half could generate food for another billion people18. Thus, collective large-scale implementation of such options could sustain food for a further growing world population19. Yet achieving this within a safe operating space as defined by PBs requires not only a halt to but actually a reversal of existing PB transgressions. Previous studies suggest that such a reconciliation might be possible, but these were based on aggregate representations of PBs (not accounting for the spatial patterns of limits, transgressions and interactions) or considered only one boundary in isolation17,20–23. Here, we systematically quantify to what extent current food production depends on local to global transgressions of the PBs for biosphere integrity, land-system change, freshwater use and nitrogen (N) flows, along with the potential of a range of solutions to avoid these transgressions and still increase food supply (Table 1). To this end, we configured an internally consistent process-based model of the terrestrial biosphere including agriculture (LPJmL) with multiple spatially distributed PBs and their interactions. LPJmL is among the longest-established and best-evaluated biosphere models, showing robust performance regarding simulation of, for example, carbon, water and crop yield dynamics (Supplementary Figs. 1 and 2 and Supplementary Table 1; see ref. 24 for a comprehensive benchmarking and Supplementary Methods for more detail on model evaluations). In principle following established definitions4, we refine the computation of some PBs with respect to their regional patterns and interactions (Methods), providing globally gridded precautionary limits to human interference with the Earth system at a level of great detail. In particular, we account for the evidence that many PBs need to be represented spatially explicitly4 to cover their

Gerten, Dieter↗

The Analysis and Design of Low Boom Configurations Using CFD and Numerical Optimization Techniques

The use of computational fluid dynamics (CFD) for the analysis of sonic booms generated by aircraft has been shown to increase the accuracy and reliability of predictions. CFD takes into account important three-dimensional and nonlinear effects that are generally neglected by modified linear theory (MLT) methods. Up to the present time, CFD methods have been primarily used for analysis or prediction. Some investigators have used CFD to impact the design of low boom configurations using trial and error methods. One investigator developed a hybrid design method using a combination of Modified Linear Theory (e.g. F-functions) and CFD to provide equivalent area due to lift driven by a numerical optimizer to redesign or modify an existing configuration to achieve a shaped sonic boom signature. A three-dimensional design methodology has not yet been developed that completely uses nonlinear methods or CFD. Constrained numerical optimization techniques have existed for some time. Many of these methods use gradients to search for the minimum of a specified objective function subject to a variety of design variable bounds, linear and nonlinear constraints. Gradient based design optimization methods require the determination of the objective function gradients with respect to each of the design variables. These optimization methods are efficient and work well if the gradients can be obtained analytically. If analytical gradients are not available, the objective gradients or derivatives with respect to the design variables must be obtained numerically. To obtain numerical gradients, say, for 10 design variables, might require anywhere from 10 to 20 objective function evaluations. Typically, 5-10 global iterations of the optimizer are required to minimize the objective function. In terms of using CFD as a design optimization tool, the numerical evaluation of gradients can require anywhere from 100 to 200 CFD computations per design for only 10 design variables. If one CFD computation requires an hour of computational time on a Cray computer, one can see that the use of constrained numerical optimization quickly becomes impractical.Hence, in order to practically couple a numerical design optimization technique with a CFD method, the CFD method must be extremely efficient with running times on the order of only minutes. The CFD Euler code developed under NASA sponsorship and referred to as MIM3D-SB for the most part fulfills these efficiency requirements. Analysis of wing- body configurations can be computed in a matter of a few minutes. The present study will concentrate on the feasibility of the use of this CFD code in conjunction with a numerical design optimization technique for the sonic boom reduction of candidate HSCT configurations. A preliminary supersonic aircraft design system has been established that utilizes the numerical design optimization code NPSOL developed at Stanford University coupled with the supersonic NUM3D-SB CFD code. Many questions still need to be answered in regard to using CFD and numerical optimizers as design tools. There are difficulties related to both the CFD codes and the numerical optimizers. Numerical optimizers can converge to a local minima rather than a global minima. This behavior is largely a function of the initial guess in the design space. The optimizer also is searching for a minimum of the function in terms of its derivative without any regard to the actual function value. Numerically (i.e. CFD) determined gradients can also generate spurious numerical local minima. In addition, for the sonic boom problem, grid fineness will also determine the accuracy of the final design solution. Design optimization methods work well on problems defined by continuous objective functions. The sonic boom signature design problem is not necessarily defined by a continuous objective function. The signature can have a variety of shapes; i.e. from N-wave to multiple shocks. The far-field or ground signature may not transition continuously from one shape to another and hence, may exhibit discontinuous behavior. This is also a source of difficulty in using design optimization methods.In the following sections, several low boom and one reference aircraft configuration will be analyzed to predict their sonic boom signature characteristics. Modifications to some of these designs will also be presented to demonstrate the feasibility of using CFD as a design tool and to demonstrate the feasibility of designing shaped sonic boom signatures. Design modifications to some configurations will be presented to demonstrate the feasibility of achieving shaped signatures with reduced levels and not necessarily to represent realistic or aerodynamically efficient design modifications. Fuselage volume or camber are used as design variables in order to have a minimal effect on the primary wing aerodynamics. The paper will also seek to demonstrate whether a hybrid or ramped signature is feasible to achieve. For the low-boom configurations, the CFD predicted signatures will be compared qualitatively to their MLT design signatures.

Siclari, Michael J.↗

Aerothermal Analysis of the Rocket Lab Venus Probe Heatshield

This document provides an overview of the aerothermodynamic analyses performed by the Aerothermodynamics Branch at NASA Langley Research Center for the Rocket Lab Venus Probe (RLVP). In addition to defining the baseline heating environment to the heatshield, this document pursues the experimental validation of key physical models at RLVP-relevant conditions. This experimental validation analysis, which captures the model form uncertainty, is used as one of two primary components of the margin assessment, where the other component is the parametric uncertainty. These model form (experimental) and parametric uncertainty components are used to construct a spatial and time varying margin for the heating to the RLVP heatshield. The margin is evaluated as the sum of the parametric and model form uncertainty components. The model form uncertainty is defined as the difference between the RLVP-relevant measurements and their simulations, using the upper limit uncertainty bounds for both the measurements and simulations in the comparisons. The differences in the dominant physics in the stagnation region and flank lead to the separate RLVP-relevant measurements for assessing the model form uncertainty in these two regions. These regions are addressed as follows: Stagnation Region Heating Environment: For the high-temperature stagnation-region, both the radiative heating and impact of blowing on convective heating are significant, while the impacts of turbulence and roughness are negligible. Coupled radiation and ablation LAURA/HARA solutions with ray-tracing provide the radiative heating over the entire vehicle, including the contributions from the Venus atmosphere and ablation species. Non-ablating LAURA simulations provide the convective heating. During the material-response computation typically used for TPS sizing, this non-ablating convective heating is corrected for the impact of ablation using the blowing correction. Coupled ablation LAURA simulations that capture finite-rate sur-face processes show that this blowing correction may be non-conservative over most of the heatshield. This non-conservatism is due to hydrogen recombination in the finite-rate surface model, which tends to increase the coupled ablation convective heating to near the non-ablating values, therefore making any reduction in the non-ablating value through the blowing correction non-conservative. This non-conservatism due to H catalysis is captured in the parametric component of the margin. The best available ground-test measurements that capture the impact of blowing on stagnation region convective heating, at RLVP-relevant conditions, indicate that the current blowing reduction model is non-conservative by up to 20% at RLVP-relevant blowing rates (the coupled blowing simulations were also non-conservative). Because of the relatively low velocity of the ground tests and the non-Venus atmospheric chemistry, these measurements do not capture the chemistry and therefore do not inform the uncertainty due to H catalysis. However, they do capture the fluid mechanics of blowing. The non-conservatism of the blowing correction implied by these measurements is covered by the model form component of the margin, which leads to total margin values over 50%. For the radiative heating, the shock-tube informed bias approach suggests a model form uncertainty of roughly 20%, while the parametric uncertainty analysis suggests values over 100%. The combined stagnation-point radiation margin of over 100% leads to peak margined radiative heating values of over300 W/cm2, which remains small relative to the peak margined convective heating of nearly 2000 W/cm2. Based on this analysis, at the stagnation point, the peak margined heat rate is 2203 W/cm2 and the margined total heat load is 31.5 kJ/cm2 for the current nominal trajectory. Flank Heating Environment: The forebody flank (and near-shoulder) heating environment is dominated by the impact of turbulence, roughness augmentation, and ablation on the convective heating. An extensive collection of ground test measurements with RLVP-relevant turbulence and roughness is studied to show that the maximum difference between the simulated and measured convective heating is 5%. However, with the exception of the Holden measurements from the 1980s, these measurements do not include roughness elements extending into the supersonic region of the boundary layer, which is likely to occur for RLVP (due to the 45 degree sphere-cone geometry). The interaction between the supersonic flow and roughness could cause convective heating augmentation fundamentally different than for locally subsonic flow. Although these Holden measurements are consistent with the other measurements considered, another path was pursued to assure that the rough-ness height extending into supersonic flow does not fundamentally change the roughness augmentation. This additional path was a computational effort to resolve the roughness elements in the CFD grid, so that the interaction be-tween the roughness elements and locally supersonic flow may be simulated in detail. This roughness-resolved CFD simulation is feasible because of the RLVP forebody TPS’s patterned roughness, which may be approximated analytically, and because of the axisymmetric nominal flow field, which allows a narrow surface region to be simulated and therefore make the computational expense feasible. These grid-resolved roughness simulations, which are performed at actual RLVP flight conditions, result in heating augmentation values that are below the design approach for roughness augmentation. This provides evidence that the design approach for RLVP roughness augmentation is sufficient. Based on this analysis, at this flank or near-shoulder location, the peak margined total heat rate is 2088 W/cm2and the margined total heat load is 26.0 kJ/cm2for the current nominal trajectory. Heat flux, shear, pressure and heat transfer coefficient at the RLVP stagnation point and near shoulder location are evaluated for the entire trajectory, and curved fit to a functional form of F=AρB∞UC∞. These simplified relationships for the nominal and margined aerothermal environments are referred to as aerothermal indicators, and presented at the end of this document.

Christopher O Johnston↗