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DOE OSTI2024

The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems

The effective fragment molecular orbital (EFMO) method has been developed to predict the total energy of a very large molecular system accurately (with respect to the underlying quantum mechanical method) and efficiently by taking advantage of the locality of strong chemical interactions and employing a two-level hierarchical parallelism. The accuracy of the EFMO method is partly attributed to the accurate and robust intermolecular interaction prediction between distant fragments, in particular, the many-body polarization and dispersion effects, which require the generation of static and dynamic polarizability tensors by solving the coupled perturbed Hartree–Fock (CPHF) and time-dependent HF (TDHF) equations, respectively. Solving the CPHF and TDHF equations is the main EFMO computational bottleneck due to the inefficient (serial) and I/O-intensive implementation of the CPHF and TDHF solvers. In this work, the efficiency and scalability of the EFMO method are significantly improved with a new CPU memory-based implementation for solving the CPHF and TDHF equations that are parallelized by either message passing interface (MPI) or hybrid MPI/OpenMP. Here, the accuracy of the EFMO method is demonstrated for both covalently bonded systems and noncovalently bound molecular clusters by systematically examining the effects of basis sets and a key distance-related cutoff parameter, R cut . R cut determines whether a fragment pair (dimer) is treated by the chosen ab initio method or calculated using the effective fragment potential (EFP) method (separated dimers). Decreasing the value of Rcut increases the number of separated (EFP) dimers, thereby decreasing the computational effort. It is demonstrated that excellent accuracy (<1 kcal/mol error per fragment) can be achieved when using a sufficiently large basis set with diffuse functions coupled with a small R cut value. With the new parallel implementation, the total EFMO wall time is substantially reduced, especially with a high number of MPI ranks. Given a sufficient workload, nearly ideal strong scaling is achieved for the CPHF and TDHF parts of the calculation. For the first time, EFMO calculations with the inclusion of long-range polarization and dispersion interactions on a hydrated mesoporous silica nanoparticle with explicit water solvent molecules (more than 15k atoms) are achieved on a massively parallel supercomputer using nearly 1000 physical nodes. In addition, EFMO calculations on the carbinolamine formation step of an amine-catalyzed aldol reaction at the nanoscale with explicit solvent effects are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Macroscale Superlubricity Induced by MXene/MoS 2 Nanocomposites on Rough Steel Surfaces under High Contact Stresses

Toward the goal of achieving superlubricity, or near-zero friction, in industrially relevant material systems, solution-processed multilayer Ti 3 C 2 T x -MoS 2 blends are spray-coated onto rough 52100-grade steel surfaces as a solid lubricant. The tribological performance was assessed in a ball-on-disk configuration in a unidirectional sliding mode. The test results indicate that Ti 3 C 2 T x -MoS 2 nanocomposites led to superlubricious states, which has hitherto been unreported for both individual pristine materials, MoS 2 and Ti 3 C 2 T x , under macroscale sliding conditions, indicating a synergistic mechanism enabling the superlative performance. Furthermore, the processing, structure, and property correlation were studied to understand the underlying phenomena. Raman spectroscopy, scanning electron microscopy, and transmission electron microscopy revealed the formation of an in situ robust tribolayer that was responsible for the performance at high contact pressures (>1.1 GPa) and sliding speeds (0.1 m/s). This report presents the lowest friction obtained by either MoS 2 or MXene or any combination of the two so far.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A Greening Future Elevates Flash Drought Risk in Northern Mid‐to‐High Latitudes

Flash droughts have become a growing concern, as they can emerge rapidly and increase the risk of crop failure. Although past studies have investigated the meteorological drivers and future changes of flash drought, why flash drought is more frequent over humid and vegetated regions remains underexplored. This study delves further into the mechanism by which vegetation regulates flash drought and its future change using observations from multiple data sets and large ensemble simulations from three Earth system models. On an interannual timescale, both observations and simulations show robust increases in flash drought frequency and a higher flash-to-sub-seasonal drought ratio during spring or antecedent conditions with dense vegetation, supporting the important role of vegetation in flash drought occurrence, especially in the northern mid-to-high latitudes. In the latter regions, the large ensemble simulations show robust increases in flash drought (e.g., 67% and 46% increases in Eastern U.S. and North Asia in 2050–2100 relative to 1950–2000 under the high emission scenario), where the growing season is lengthening. Although greening might suggest reduced drought stress, it drives precipitation-soil moisture-evapotranspiration decoupling by increasing evapotranspiration partitioning to transpiration. As transpiration can access deep soil water through the plant root system, its increased portion can weaken the constraints of concurrent precipitation on evapotranspiration, thus accelerating soil moisture depletion under high evaporative demand, driving a slow-to-rapid drought transition. How vegetation regulates flash drought by regulating surface moisture budget is supported by observations and simulations. Although warming supports early planting, agriculture may increasingly be threatened by surging flash drought risk.

Drought↗

DOE OSTI2020

Mutualism increases diversity, stability, and function of multiplex networks that integrate pollinators into food webs

Ecosystems are composed of complex networks of many species interacting in different ways. While ecologists have long studied food webs of feeding interactions, recent studies increasingly focus on mutualistic networks including plants that exchange food for reproductive services provided by animals such as pollinators. Here, we synthesize both types of consumer-resource interactions to better understand the controversial effects of mutualism on ecosystems at the species, guild, and whole-community levels. We find that consumer-resource mechanisms underlying plant-pollinator mutualisms can increase persistence, productivity, abundance, and temporal stability of both mutualists and non-mutualists in food webs. These effects strongly increase with floral reward productivity and are qualitatively robust to variation in the prevalence of mutualism and pollinators feeding upon resources in addition to rewards. This work advances the ability of mechanistic network theory to synthesize different types of interactions and illustrates how mutualism can enhance the diversity, stability, and function of complex ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Constraining maximum event magnitude during injection-triggered seismicity

Abstract Understanding mechanisms controlling fluid injection-triggered seismicity is key in defining strategies to ameliorate it. Recent triggered events (e.g. Pohang, Mw 5.5) have exceeded predictions of average energy release by a factor of >1000x, necessitating robust methodologies to both define critical antecedent conditions and to thereby constrain anticipated event size. We define maximum event magnitudes resulting from triggering as a function of pre-existing critical stresses and fluid injection volume. Fluid injection experiments on prestressed laboratory faults confirm these estimates of triggered moment magnitudes for varied boundary conditions and injection rates. In addition, observed ratios of shear slip to dilation rates on individual faults signal triggering and may serve as a measurable proxy for impending rupture. This new framework provides a robust method of constraining maximum event size for preloaded faults and unifies prior laboratory and field observations that span sixteen decades in injection volume and four decades in length scale.

58 GEOSCIENCES↗

DOE OSTI2021

Probing exchange bias at the surface of a doped ferrimagnetic insulator

With the realization of stress-induced perpendicular magnetic anisotropy, efficient spin-orbit torque switching, and room temperature topological Hall effect, interest in rare earth iron garnets has been revived in recent years for their potential in spintronic applications. In this study, we investigate the magnetic properties of micrometer-thick Bi and Ga substituted thulium iron garnets (BiGa:TmIG) grown by the liquid-phase epitaxy method. Above the magnetization compensation (MC) temperature, anomalous triple hysteresis is observed in BiGa:TmIG/Pt heterostructures by anomalous Hall effect measurements. X-ray magnetic circular dichroism and energy dispersive spectroscopy measurements reveal its origin as an internal exchange bias (EB) effect arising from inhomogeneities localized at the surface of the film. Possibly depending on the difference in thickness and defect realization of the EB layer, two types of magnetization reversal mechanisms, namely, the Stoner-Wohlfarth type and the reversible domain-wall motion type, are observed. Furthermore, our results show that rich meta-magnetic phases exist in garnets close toMC, which can be robustly tuned by chemical composition engineering and conveniently probed by electrical transport measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Integrated Multiscale Model for Design of Robust 3D Solid-state Lithium Batteries

In FY23, we successfully established the multiscale modeling framework for probing the effects of materials microstructure on cell performance of 3D solid-state batteries. The framework covers physicochemical processes co-evolving at the atomistic and microstructure scales. Our simulations revealed the mechanism of initial interfacial degradation, formation of secondary phases, and the structure-property relationship for ion transport and mechanical stability at the interface. In addition, we also established the microstructure-performance relationships by performing sensitivity tests of various microstructure features and extracting their impact on cell performance during charge-discharge cycles. We have successfully applied our multiscale, multiphysics modeling capability to common electrode and electrolyte materials that are of interests to VTO and the experimental teams within the US-Germany collaboration. The insights we obtained from these simulations provide valuable design principles to optimize materials properties for advanced 3D solid-state batteries.

25 ENERGY STORAGE↗

DOE OSTI2025

Roles for epigenetics in wood formation and stress response intrees–from basic biology to forest management

Annual model and crop species have been the subject of most epigenetic studies for plants. In contrast to annuals, forest trees persist on natural landscapes and experience environmental variation within and across seasons, years, and decades or even centuries. Most forest trees species are undomesticated and typically grown on variable landscapes with no irrigation or application of agricultural chemicals. Forest trees must thus rely on their inherent ability to alter growth and physiology to mitigate the effects of changing abiotic and biotic stressors. Like other plants, trees have mechanisms encoded in their genomic DNA sequence that can respond directly to stress events such as drought or heat. Hypothetically, it would be highly advantageous to join these mechanisms with a dynamic “memory” of past exposure to stress. It is now well established that annual model and crop plants can establish epigenetic-based memory of stress events that support more rapid and robust response to stress in the future. Here, evidence is discussed for epigenetic regulation and “memory” in two fundamental biological processes in trees, wood formation and abiotic stress response. Wood formation is an ideal trait for epigenetic research in trees, as wood formation is highly responsive to environmental conditions and includes multiple rapid developmental changes as cells adopt distinct fates within complex tissues. This is followed by a discussion of research needs that would provide the foundation for new epigenetic applications for forestry.

Groover, Andrew↗

DOE OSTI2021

Achieving Integrated Daylighting and Electric Lighting Systems: Current State of the Art and Needed Research

This paper presents the results of a multi-disciplinary scoping study, the goals of which were to see the seamless integration and application of light in buildings, regardless of source, that is purposely modulated to illuminate surfaces and designed in a way that is comfortable, healthy, pleasing, cost effective, and energy efficient. The scoping study was performed in order to set the stage for transforming the design and realization of lighting systems integration (daylight and electric). This, in turn, will support achieving the the U.S. Department of Energy’s (DOE) Building Technologies Office (BTO) long-term energy savings goals. Holistic lighting systems of the future should include components that are adaptable to change, resilient to disruption, and robust. The system of codes, standards, guidelines, and contracts employed to design and implement lighting systems should be structured to help them to flourish, rather than being barriers to realization. Finally, the research thrusts and mechanisms should be engaged with these goals in mind. While integrated lighting systems may reduce lighting energy use in buildings, a broader web of non-energy impacts affecting occupant’s overall health, comfort, and satisfaction may also guide technology investment goals when the entire lighting systems lifecycle is considered. Daylighting systems are separated from electric lighting systems, and both are characteristically detached from other systems such as safety, security, communications, and information systems. Being disconnected from the inputs and outputs of other building systems precludes the ability to acquire and utilize information about occupation, status of systems, and interior and exterior environmental conditions. The outcome of this separation is that the standard building is not fulfilling the potential for creating dynamic and holistic lighting for building occupants.

Davis, Robert G.↗

NASA NTRS2001

Challenges Facing Design and Analysis Tools

The design and analysis of future aerospace systems will strongly rely on advanced engineering analysis tools used in combination with risk mitigation procedures. The implications of such a trend place increased demands on these tools to assess off-nominal conditions, residual strength, damage propagation, and extreme loading conditions in order to understand and quantify these effects as they affect mission success. Advances in computer hardware such as CPU processing speed, memory, secondary storage, and visualization provide significant resources for the engineer to exploit in engineering design. The challenges facing design and analysis tools fall into three primary areas. The first area involves mechanics needs such as constitutive modeling, contact and penetration simulation, crack growth prediction, damage initiation and progression prediction, transient dynamics and deployment simulations, and solution algorithms. The second area involves computational needs such as fast, robust solvers, adaptivity for model and solution strategies, control processes for concurrent, distributed computing for uncertainty assessments, and immersive technology. Traditional finite element codes still require fast direct solvers which when coupled to current CPU power enables new insight as a result of high-fidelity modeling. The third area involves decision making by the analyst. This area involves the integration and interrogation of vast amounts of information - some global in character while local details are critical and often drive the design. The proposed presentation will describe and illustrate these areas using composite structures, energy-absorbing structures, and inflatable space structures. While certain engineering approximations within the finite element model may be adequate for global response prediction, they generally are inadequate in a design setting or when local response prediction is critical. Pitfalls to be avoided and trends for emerging analysis tools will be described.

Knight, Norman F., Jr.↗

NASA NTRS2015

Utilizing a Suited Manikin Test Apparatus and Space Suit Ventilation Loop to Evaluate Carbon Dioxide Washout

NASA is pursuing technology development of an Advanced Extravehicular Mobility Unit (AEMU) which is an integrated assembly made up of primarily a pressure garment system and a portable life support subsystem (PLSS). The PLSS is further composed of an oxygen subsystem, a ventilation subsystem, and a thermal subsystem. One of the key functions of the ventilation system is to remove and control the carbon dioxide (CO2) delivered to the crewmember. Carbon dioxide washout is the mechanism by which CO2 levels are controlled within the space suit helmet to limit the concentration of CO2 inhaled by the crew member. CO2 washout performance is a critical parameter needed to ensure proper and robust designs that are insensitive to human variabilities in a space suit. A suited manikin test apparatus (SMTA) was developed to augment testing of the PLSS ventilation loop in order to provide a lower cost and more controlled alternative to human testing. The CO2 removal function is performed by the regenerative Rapid Cycle Amine (RCA) within the PLSS ventilation loop and its performance is evaluated within the integrated SMTA and Ventilation Loop test system. This paper will provide a detailed description of the schematics, test configurations, and hardware components of this integrated system. Results and analysis of testing performed with this integrated system will be presented within this paper.

Chullen, Cinda↗

NASA NTRS2017

Autonomous Task Management and Decision Support Tools

For some time aircraft manufacturers and researchers have been pursuing mechanisms for reducing crew workload and providing better decision support to the pilots, especially during non-normal situations. Some previous attempts to develop task managers or pilot decision support tools have not resulted in robust and fully functional systems. However, the increasing sophistication of sensors and automated reasoners, and the exponential surge in the amount of digital data that is now available create a ripe environment for the development of a robust, dynamic, task manager and decision support tool that is context sensitive and integrates information from a wide array of on-board and off aircraft sourcesa tool that monitors systems and the overall flight situation, anticipates information needs, prioritizes tasks appropriately, keeps pilots well informed, and is nimble and able to adapt to changing circumstances. This presentation will discuss the many significant challenges and issues associated with the development and functionality of such a system for use on the aircraft flight deck.

decision support↗

NASA NTRSDate not supplied

How History can inform an Analysis of Alternatives Study

Pathways to Discovery in Astronomy and Astrophysics for the 2020s has recommended a Great Observatory Maturation Program (GOMaP) to invest in co-maturation of mission concepts and technologies to inform an Analysis of Alternatives (AOA) study for an approximate 6-meter off-axis inscribed telescope to sample atmospheric spectra of ~25 potentially habitable exoplanets using UV, visible and Nir-IR wavelengths and to be launched in the early 2040s with a total cost of less than $11B including 5 years of operation. The history of past missions indicates that technology development is critical for enabling missions, the robustness, breadth, and duration of concept/technology co-maturation is important for mission success. NASA has not ‘exactly’ implemented Decadal missions as recommended. And, all missions have the same basic technology challenges of mass constraints, mechanical and thermal stability to design and build a space telescope that achieves the required on-orbit performance – and how to verify and validate that performance by test and model correlation.

space telescopes↗

NASA NTRSDate not supplied

Application of Regolith Polymer Composite FFF Construction in Simulated Lunar Conditions

NASA’s Artemis program has the lofty goal of creating a sustained lunar presence to provide unprecedented opportunities for scientific discovery and to ensure American industry’s access to the unlimited resources and commercial potential in space. To achieve this goal, NASA must incrementally develop and expand its capabilities beyond the short lunar stays of the Apollo program to a robust continued presence with infrastructure and equipment to reduce mission risk by providing safer and more reliable access to the surface, its resources, and protection from the environment. Kennedy Space Center’s Swamp Works Granular Mechanics and Regolith Operations laboratory has partnered with AI SpaceFactory to develop the architectural and structural design of a robotically constructable unpressurized shelter. The shelter, called Lina is designed to protect astronauts and surface assets from radiation, meteoroid impact, moon quakes and thermal gradients. A Fused Filament Fabrication (FFF) construction process using regolith polymer composites was developed. The construction system and associated print parameters are discussed along with the environmental simulation equipment and a summary of test conditions. Test samples were printed in simulated lunar dirty thermal vacuum conditions (~-180 C, ~10-3 torr) and subjected to a series of tests. The resulting strength properties are summarized here, the full details of the material characteristics are provided in a related paper. Lina’s structural design criteria and the resulting initial structure design are detailed in two related papers, this paper presents an update to Lina’s design based on the achieved material strength properties. Finally, a scaled down version of the updated Lina was built on a regolith simulant surface using a novel anchoring technique in simulated lunar vacuum conditions.

lunar infrastructure↗

NASA NTRS2003

The Highly Robust Electrical Interconnects and Ultrasensitive Biosensors Based on Embedded Carbon Nanotube Arrays

We report on our recent breakthroughs in two different applications using well-aligned carbon nanotube (CNT) arrays on Si chips, including (1) a novel processing solution for highly robust electrical interconnects in integrated circuit manufacturing, and (2) the development of ultrasensitive electrochemical DNA sensors. Both of them rely on the invention of a bottom-up fabrication scheme which includes six steps, including: (a) lithographic patterning, (b) depositing bottom conducting contacts, (c) depositing metal catalysts, (d) CNT growth by plasma enhanced chemical vapor deposition (PECVD), (e) dielectric gap-filling, and (f) chemical mechanical polishing (CMP). Such processes produce a stable planarized surface with only the open end of CNTs exposed, whch can be further processed or modified for different applications. By depositing patterned top contacts, the CNT can serve as vertical interconnects between the two conducting layers. This method is fundamentally different fiom current damascene processes and avoids problems associated with etching and filling of high aspect ratio holes at nanoscales. In addition, multiwalled CNTs (MWCNTs) are highly robust and can carry a current density of 10(exp 9) A/square centimeters without degradation. It has great potential to help extending the current Si technology. The embedded MWCNT array without the top contact layer can be also used as a nanoelectrode array in electrochemical biosensors. The cell time-constant and sensitivity can be dramatically improved. By functionalizing the tube ends with specific oligonucleotide probes, specific DNA targets can be detected with electrochemical methods down to subattomoles.

Li, Jun↗

DOE OSTI2021

The simulation of 3D hypervelocity spallation using a hydrocode PAGOSA with FLIP+MPM

n this work, a hydrocode PAGOSA with FLIP+MPM is presented and exercised to investigate the fracture in ductile material. The merit of PAGOSA with FLIP+MPM to solve the advection problem is first illustrated by a solid piston periodically moving in a sealed tube with air. Furthermore, the ability of PAGOSA with FLIP+MPM to capture the fracture in material is shown by a simple stretching fracture in ductile material. In both of two benchmark problems, the PAGOSA results and analytical solutions are also presented for comparison. Then PAGOSA with FLIP+MPM is used to model complex spall in ductile material, which is a challenging problem in engineering applications. The convergences of PAGOSA with FLIP+MPM—based on both the mesh size and the marker density—are investigated by monitoring free surface velocity. To further show the ability of PAGOSA with FLIP+MPM to predict fracture in ductile material, the numerical results are compared with the experimental results and other published numerical results. Moreover, the effect of the spall parameter in PAGOSA with FLIP+MPM on the numerical simulation is also analyzed by investigating the free surface velocity. Finally, the effects of the peak compressive stress, the tensile strain rate, and the loading rate on the spallation are further investigated. The numerical results show that PAGOSA with FLIP+MPM can improve PAGOSA's performance when applied to predicting fracture in ductile materials, and is robust enough to accurately predict spall fracture in ductile materials.

42 ENGINEERING↗

DOE OSTI2022

Characterization of Acoustic Emissions From Analogue Rocks Using Sparse Regression‐DMDc

Abstract Moisture loss in rock is known to generate acoustic emissions (AE). Phenomena that result in AE during drying are related to the movement of fluids through the pores and induced‐cracks that arise from differential mineral shrinkage, especially in clay‐bearing rock. AE from the movement of fluids occurs from the reconfiguration of fluid interfaces during drying, while AE from mineral shrinkage involves the debonding within or between minerals. Here, analogue rock samples were used to examine the differences in the AE signatures when one or both AE source‐types are present. An unsupervised sparse regression model, Dynamic Mode Decomposition with control, that extends Dynamic Mode Decomposition is used to characterize the AE signals recorded during the drying of porous analogue rock samples fabricated with ordinary Portland cement, with and without clay. This method can effectively and accurately reconstruct acoustic signals emitted from samples that only experience moisture loss without cracking. However, the method struggles to reconstruct signals from samples with intricate crack networks that formed during drying because AE generating mechanisms can emit contemporaneously, and the resulting waves propagate through drying‐induced cracks that can lead to multiple internal reflections. Thus, the differential reconstruction accuracy of time series generated by different underlying physical processes provides a robust filter for reducing large data catalogs. In general, both dynamics and sparse initiating events are learned directly from data and this method exposes a data hierarchy based on the complexity of the intrinsic dynamics.

58 GEOSCIENCES↗

DOE OSTI2025

The global Sahel monsoon ocean-pressure index reconciles its regional and large-scale features

Monitoring Sahelian rainfall variability is increasingly critical as climate extremes intensify across the region. Here, we develop the Sahelian Monsoon Ocean-Pressure Index (SMOPI), a novel global synthetic indicator constructed from five dynamically coherent sea-level pressure regions statistically linked to June-September Sahel monsoon rainfall. SMOPI captures intra-seasonal and interannual variability, and crucially, reflects the influence of both regional processes and large-scale teleconnections on monsoon dynamics. It aligns with the dominant rainfall variability mode in reanalyses and 29 CMIP6 models. Strong/positive SMOPI phases coincide with wet years and are associated with enhanced convergence, favorable jet configurations, and robust Pacific, Atlantic, and Indian Ocean teleconnections. Conversely, weak/negative SMOPI phases correspond to drought conditions and divergent moisture fluxes. SMOPI exposes model failures in reproducing historical droughts and offers new physical insights into rainfall-driving mechanisms. It stands out as a scalable, potentially transferable diagnostic tool for monitoring/forecasting and evaluating Sahelian monsoon rainfall under global warming.

Tamoffo, Alain T. [Helmholtz-Zentrum Hereon GmbH, ↗