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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Visual Style Elements in Human–System Interface Design for Nuclear Power Operations: Does Style Affect Performance and Preference?

As the world increasingly adopts renewable and sustainable energy systems, transitionary solutions include nuclear power, which currently provides 20% of the United States’ electricity and is the largest single source of carbon-free electricity generation. Advanced reactors are a critical component of a carbon-free mixed energy portfolio that require careful design of first-of-a-kind control rooms. The application of Human Factors Engineering (HFE) is essential for scientific and iterative testing of novel human–system interface (HSI) concepts to ensure effective, efficient, and safe plant operations. Microworlds are simulators that use simplified physics models and control systems to distill nuclear power operations into essential functions. HFE scientists used the Rancor Microworld Simulator to obtain preference and performance metrics for novel and traditional static HSI design styles. Participants comprised advanced reactor company employees and nuclear industry consultants. A mixture of quantitative and qualitative data was captured. There was a preference for the basic graphical style that included high contrast and traditional color scheme elements. No single HSI design outperformed the others, and the participants did not perform better using their preferred HSI style. We report this experiment is the first in a series of HFE testing for HSIs in advanced reactor control room development. Clear user preferences emerged for elements within static displays. The cutting-edge neumorphic style was the least preferred. Future directions include tests of dynamic displays. HFE is used in evaluating and designing HSI devices that will improve the efficiency and safety of advanced nuclear power operations.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Data-Driven Discovery of Linear Molecular Probes with Optimal Selective Affinity for PFAS in Water

Approaches to tackle the wide and growing variety of highly persistent per- and polyfluoroalkyl substances (PFAS) are of pressing global need because of their detrimental human health effects, such as cancer, birth defects, and hormone imbalance. Sensitive, selective, and easy-to-use real-time sensors to monitor and detect PFAS and sorbents to extract them are critical to meeting government-mandated environmental concentrations. In this work, we combine all-atom molecular dynamics simulations, enhanced sampling, deep representational learning, and Bayesian optimization to perform high-throughput virtual screening for highly sensitive and selective molecular probes. Our molecular design space consists of 3850 linear hydrocarbon chains with varying degrees of halogenation with and without amine- and phosphine-based headgroups. By employing a data-driven search process, we efficiently explore the molecular design space to optimize the sensitivity to perfluorooctanesulfonic acid (PFOS) as a prototypical PFAS analyte and selectivity relative to a sodium dodecyl sulfate (SDS) interferent. We calculate 504 Gibbs free energies of probe-analyte and probe-interferent interactions and identify probes with PFOS association free energies of up to (-ΔG PFOS ) = 9.8 ± 0.2 kJ/mol and selectivities relative to SDS of (-ΔΔG PFOS–SDS ) = 3.1 ± 1.5 kJ/mol. A C 11 Br 23 P(CH 3 ) 2 probe containing 11 backbone brominated carbons and a tertiary phosphine headgroup possesses the most sensitive binding constant to PFOS within the defined search space of K b PFOS = 177.4 ± 12.7, and a semibrominated probe C 5 H 11 C 7 Br 14 N(CH 3 ) 2 containing 12 backbone carbons and a tertiary amine headgroup possesses the highest selectivity relative to SDS of K b PFOS /K b SDS = 4.6 ± 1.7. A retrospective analysis of our data to extract interpretable design rules reveals that the sensitivity of linear hydrogenated probes increases by approximately 1 kJ/mol per C–C bond. The addition or removal of halogen atoms and amine or phosphine headgroups produces nonmonotonic changes in both sensitivity and selectivity with changes to the sensitivity of up to 2.5 kJ/mol. Finally, this work places empirical limitations on the performance of a wide range of linear probes for PFOS detection and offers a generic strategy for high-throughput computational screening to promote selective and sensitive binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Editorial: Particulate Matter Emissions From Conventional and Reformulated Fuel Combustion: Advances in Experiments and Simulations

Particulate matter (PM or soot) emissions generated by combustion of conventional and reformulated fuels adversely impact the environment and human health (Bond et al., 2013; Landrigan et al., 2018; World Health Organization (WHO), 2016), generating public awareness and motivating efforts towards the mitigation of their harmful effects. Soot formation is one of the most complex phenomena in combustion, involving interactions between combustion chemistry, fluid mechanics, mass/heat transport, and particle dynamics, spanning different spatial and temporal scales. A fundamental understanding of soot formation process is thus necessary to achieve a strong reduction of PM emissions and design cleaner and more efficient combustion systems. This has motivated a longstanding and ongoing research activity aimed at improving our understanding of the physical and chemical processes involved in soot formation, well reviewed in these recent works (Wang and Chung, 2019; Michelsen et al., 2020; Martin et al., 2022). Despite the wide interest, the transition from gas-phase molecules to incipient soot particles is still elusive and the successive particle growth and oxidation processes are far from being fully understood, especially in conditions relevant to real-world applications. Recent advances in combustion PM emission diagnostic and computational capabilities helped in improving the predictability of fundamental chemical and aerosol models for practical applications, thus tackling some of the above-mentioned challenges. The aim of this research topic is to display the ongoing research efforts in addressing the existing gaps on particulate formation from various fuel sources and in conditions typical of practical combustion applications (e.g. flames, engines, pool fires), through both experimental and numerical approaches.

42 ENGINEERING↗
DOE OSTI2022

Online Machine Learning for Accelerating Molecular Dynamics Modeling of Cells

We developed a biomechanics-informed online learning framework to learn the dynamics with ground truth generated with multiscale modeling simulation. It was built on Summit-like supercomputers, which were also used to benchmark and validate our framework on one physiologically significant modeling of deformable biological cells. We generalized the century-old equation of Jeffery orbits to a new equation of motion with additional parameters to account for the flow conditions and the cell deformability. Using simulation data at particle-based resolutions for flowing cells and the learned parameters from our framework, we validated the new equation by the motions, mostly rotations, of a human platelet in shear blood flow at various shear stresses and platelet deformability. Our online framework, which surrogates redundant computations in the conventional multiscale modeling by solutions of our learned equation, accelerates the conventional modeling by three orders of magnitude without visible loss of accuracy.

multiscale modeling↗
DOE OSTI2023

The Impact of Crop Rotation and Spatially Varying Crop Parameters in the E3SM Land Model (ELMv2)

Abstract Earth System Models (ESMs) are increasingly representing agriculture due to its impact on biogeochemical cycles, local and regional climate, and fundamental importance for human society. Realistic large scale simulations may require spatially varying crop parameters that capture crop growth at various scales and among different cultivars, as well as common crop management practices, but their importance is uncertain, and they are often not represented in ESMs. In this study, we examine the impact of using constant versus spatially varying crop parameters using a novel, realistic crop rotation scenario in the Energy Exascale Earth System Model (E3SM) Land Model version 2 (ELMv2). We implemented crop rotation by using ELMv2's dynamic land unit capability, and then calibrated and validated the model against observations collected at three AmeriFlux sites in the US Midwest with corn soybean rotation. The calibrated model closely captured the magnitude and observed seasonality of carbon and energy fluxes across crops and sites. We performed regional simulations for the US Midwest using the calibrated model and found that spatially varying only a few crop parameters across the region, as opposed to using constant parameters, had a large impact, with the carbon fluxes and energy fluxes both varying by up to 40%. These results imply that large scale ESM simulations using spatially invariant crop parameters may result in biased energy and carbon fluxes estimation from agricultural land, and underline the importance of improving human‐earth systems interactions in ESMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Active oversight and quality control in standard Bayesian optimization for autonomous experiments

The fusion of experimental automation and machine learning has catalyzed a new era in materials research, prominently featuring Gaussian Process (GP) Bayesian Optimization (BO) driven autonomous experiments. Here we introduce a Dual-GP approach that enhances traditional GPBO by adding a secondary surrogate model to dynamically constrain the experimental space based on real-time assessments of the raw experimental data. This Dual-GP approach enhances the optimization efficiency of traditional GPBO by isolating more promising space for BO sampling and more valuable experimental data for primary GP training. We also incorporate a flexible, human-in-the-loop intervention method in the Dual-GP workflow to adjust for unanticipated results. We demonstrate the effectiveness of the Dual-GP model with synthetic model data and implement this approach in autonomous pulsed laser deposition experimental data. This Dual-GP approach has broad applicability in diverse GPBO-driven experimental settings, providing a more adaptable and precise framework for refining autonomous experimentation for more efficient optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The spread of technological innovations: effects of psychology, culture and policy interventions

Technological innovations drive the evolution of human societies. The success of innovations depends not only on their actual benefits but also on how potential adopters perceive them and how their beliefs are affected by their social and cultural environment. To deepen our understanding of socio-psychological processes affecting the new technology spread, we model the joint dynamics of three interlinked processes: individual learning and mastering the new technology, changes in individual attitudes towards it, and changes in individual adoption decisions. We assume that the new technology can potentially lead to a higher benefit but achieving it requires learning. We posit that individual decision-making process as well as their attitudes are affected by cognitive dissonance and conformity with peers and an external authority. Individuals vary in different psychological characteristics and in their attitudes. We investigate both transient dynamics and long-term equilibria observed in our model. We show that early adopters are usually individuals who are characterized by low cognitive dissonance and low conformity with peers but are sensitive to the effort of an external authority promoting the innovation. We examine the effectiveness of five different intervention strategies aiming to promote the diffusion of a new technology: training individuals, providing subsidies for early adopters, increasing the visibility of peer actions, simplifying the exchange of opinions between people, and increasing the effort of an external authority. We also discuss the effects of culture on the spread of innovations. Finally, we demonstrate that neglecting the cognitive forces and the dynamic nature of individual attitudes can lead to wrong conclusions about adoption of innovations. Our results can be useful in developing more efficient policies aiming to promote the spread of new technologies in different societies, cultures and countries.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Inferring microbial interactions with their environment from genomic and metagenomic data

Microbial communities assemble through a complex set of interactions between microbes and their environment, and the resulting metabolic impact on the host ecosystem can be profound. Microbial activity is known to impact human health, plant growth, water quality, and soil carbon storage which has lead to the development of many approaches and products meant to manipulate the microbiome. In order to understand, predict, and improve microbial community engineering, genome-scale modeling techniques have been developed to translate genomic data into inferred microbial dynamics. However, these techniques rely heavily on simulation to draw conclusions which may vary with unknown parameters or initial conditions, rather than more robust qualitative analysis. To better understand microbial community dynamics using genome-scale modeling, we provide a tool to investigate the network of interactions between microbes and environmental metabolites over time. Using our previously developed algorithm for simulating microbial communities from genome-scale metabolic models (GSMs), we infer the set of microbe-metabolite interactions within a microbial community in a particular environment. Because these interactions depend on the available environmental metabolites, we refer to the networks that we infer as metabolically contextualized , and so name our tool MetConSIN: Met abolically Con textualized S pecies I nteraction N etworks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

More is definitely different: the zebrafish as witness: Comment on ”Structure and function in artificial, zebrafish and human neural networks” by Peng Ji et al.

We report half a century ago, in his foundation paper More is different, Anderson stated the relevance of including multiple scales of interaction, instead of trying to reduce everything to fundamental principles. By doing so, one may witness phenomena that were not expected by looking at each individual components separately. This idea finds indeed numerous realizations such as the synchronization phenomenon, where a multitude of dynamical systems suddenly start to behave coherently together, or the spreading of diseases over entire populations, to name only two examples. But if one would have to give a single example of a system where the multiplicity of interaction scales is of utmost importance, it would probably be the brain. In their review, Ji et al. give a comprehensive overview of the multiple scales of science required in the investigation of structural and functional brain networks, as well as their interplay.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

CRCNS21 Computational Models of Multisensory Integration by Upper Limb in Humanoids and Amputees

This international collaborative research project between Johns Hopkins University (JHU) and the Technical University of Munich (TUM) investigated how the human brain processes and integrates multiple types of sensory information, such as touch and force, with the goal of improving prosthetic limbs for amputees and advancing sensory capabilities in humanoid robots. The research advanced our understanding of how the brain responds to sensory feedback in upper-limb amputees. Through experiments in which amputees received electrical stimulation while performing phantom hand movements, we demonstrated that sensory feedback activates the cortical sensorimotor and multisensory regions, and that these regions communicate dynamically during stimulation. Experiments with intact-limb participants explored the integration of visual, haptic, and force feedback, as well as in virtual reality motor training, further showing how the brain processes multimodal sensory information. In addition, this research inspired work on examining the reliability of where amputees perceive sensations over time, which contributed to a successful doctoral fellowship for continued investigation. Our collaborators at TUM improved multimodal sensor technology combining tactile and thermal feedback for humanoid robots, demonstrating the feasibility of integrating multiple sensor types into a unified system for detecting and responding to environmental stimuli. The experimental methods and analysis techniques developed across both teams, including functional network analysis and multimodal sensor integration, provide a foundation for future research in prosthetics and robotics. This research benefits the public by generating knowledge about how amputees process restored sensory information. Advances in humanoid sensing contribute to safer human-robot interaction. The project also fostered international collaboration and cross-disciplinary training: one TUM doctoral student spent a summer at JHU working on multimodal sensor integration, while two JHU students traveled to TUM to host workshops on neuromorphic sensory encoding and sensory integration.

42 ENGINEERING↗
DOE OSTI2021

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. We use this workflow to investigate the mechanisms of infectivity of the SARS-CoV-2 spike protein, the main viral infection machinery. Our workflow enables more efficient investigation of spike dynamics in a variety of complex environments, including within a complete SARS-CoV-2 viral envelope simulation, which contains 305 million atoms and shows strong scaling on ORNL Summit using NAMD. We present several novel scientific discoveries, including the elucidation of the spike’s full glycan shield, the role of spike glycans in modulating the infectivity of the virus, and the characterization of the flexible interactions between the spike and the human ACE2 receptor. We also demonstrate how AI can accelerate conformational sampling across different systems and pave the way for the future application of such methods to additional studies in SARS-CoV-2 and other molecular systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

In-situ Investigations on Gold Nanoparticles Stabilization Mechanisms in Biological Environments Containing HSA

Nanoparticles (NPs) developments advance innovative biomedical applications. However, complex interactions and the low colloidal stability of NPs in biological media restrict their widespread utilization. The influence of NPs properties on the colloidal stability for gold NPs with 5 and 40 nm in diameter with two surface modifications, methoxy-polyethylene glycol-sulfhydryl (PEG) and citrate, in NaCl and human serum albumin (HSA) protein solution, is investigated. This study is based on small-angle X-ray scattering (SAXS) methods allowing the in-situ monitoring of interactions in physiological conditions. The PEG coating provides high colloidal stability for NPs of both sizes. For 5 nm NPs in NaCl solution, a stable 3D self-assembled body-centered cubic (BCC) arrangement is detected with an interparticle distance of 20.7 ± 0.1 nm. In protein solution, this distance increases to 21.9 ± 0.1 nm by protein penetration inside the ordered structure. For citrate-capped NPs, a different mechanism is observed. The protein particles attach to the NPs surfaces, and an appropriate concentration of proteins results in a stable suspension. Cryogenic transmission electron microscopy (Cryo-TEM), UV–visible spectroscopy, and dynamic light scattering (DLS) support the SAXS results. The findings will pave the way to design and synthesize NPs with controlled behaviors in biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

United States multi-sector land use and land cover base maps to support human and Earth system models

Abstract Earth System Models (ESMs) require current and future projections of land use and landcover change (LULC) to simulate land-atmospheric interactions and global biogeochemical cycles. Among the most utilized land systems in ESMs are the Community Land Model (CLM) and the Land-Use Harmonization 2 (LUH2) products. Regional studies also use these products by extending coarse projections to finer resolutions via downscaling or by using multisector dynamic (MSD) models. One such MSD model is the Global Change Analysis Model (GCAM), which has its own independent land module, but often relies on CLM or LUH2 as spatial inputs for its base years. However, this requires harmonization of thematically incongruent land systems at multiple spatial resolutions, leading to uncertainty and error propagation. To resolve these issues, we develop a thematically consistent LULC system for the conterminous United States adaptable to multiple MSD frameworks to support research at a regional level. Using empirically derived spatial products, we developed a series of base maps for multiple contemporary years of observation at a 30-m resolution that support flexibility and interchangeability amongst LUH2, CLM, and GCAM classification systems.

Oliver, Jay↗
DOE OSTI2022

Reinforcement Learning for feedback-enabled cyber resilience

The rapid growth in the number of devices and their connectivity has enlarged the attack surface and made cyber systems more vulnerable. As attackers become increasingly sophisticated and resourceful, mere reliance on traditional cyber protection, such as intrusion detection, firewalls, and encryption, is insufficient to secure the cyber systems. Cyber resilience provides a new security paradigm that complements inadequate protection with resilience mechanisms. A Cyber-Resilient Mechanism (CRM) adapts to the known or zero-day threats and uncertainties in real-time and strategically responds to them to maintain the critical functions of the cyber systems in the event of successful attacks. Feedback architectures play a pivotal role in enabling the online sensing, reasoning, and actuation process of the CRM. Reinforcement Learning (RL) is an important gathering of algorithms that epitomize the feedback architectures for cyber resilience. It allows the CRM to provide dynamic and sequential responses to attacks with limited or without prior knowledge of the environment and the attacker. In this work, we review the literature on RL for cyber resilience and discuss the cyber-resilient defenses against three major types of vulnerabilities, i.e., posture-related, information-related, and human-related vulnerabilities. Here we introduce moving target defense, defensive cyber deception, and assistive human security technologies as three application domains of CRMs to elaborate on their designs. The RL algorithms also have vulnerabilities themselves. We explain the major vulnerabilities of RL and present develop several attack models where the attacker target the information exchanged between the environment and the agent: the rewards, the state observations, and the action commands. We show that the attacker can trick the RL agent into learning a nefarious policy with minimum attacking effort. The paper introduces several defense methods to secure the RL-enabled systems from these attacks. However, there is still a lack of works that focuses on the defensive mechanisms for RL-enabled systems. Last but not least, we discuss the future challenges of RL for cyber security and resilience and emerging applications of RL-based CRMs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

An Implementation of Replica Exchange with Dynamical Scaling for Efficient Large-Scale Simulations

An implementation of the replica exchange with dynamical scaling (REDS) method in the commonly used molecular dynamics program GROMACS is presented. REDS is a replica exchange method that requires fewer replicas than conventional replica exchange while still providing data over a range of temperatures and can be used in either constant volume or constant pressure ensembles. Details for running REDS simulations are given, and an application to the human islet amyloid polypeptide (hIAPP) 11-25 fragment shows that the model efficiently samples conformational space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The air mycobiome is decoupled from the soil mycobiome in the California San Joaquin Valley

Abstract Dispersal is a key force in the assembly of fungal communities and the air is the dominant route of dispersal for most fungi. Understanding the dynamics of airborne fungi is important for determining their source and for helping to prevent fungal disease. This understanding is important in the San Joaquin Valley of California, which is home to 4.2 million people and where the airborne fungus Coccidioides is responsible for the most important fungal disease of otherwise healthy humans, coccidioidomycosis. The San Joaquin Valley is the most productive agricultural region in the United States, with the principal crops grown therein susceptible to fungal pathogens. Here, we characterize the fungal community in soil and air on undeveloped and agricultural land in the San Joaquin Valley using metabarcoding of the internal transcribed spacer 2 variable region of fungal rDNA. Using 1,002 individual samples, we report one of the most extensive studies of fungi sampled simultaneously from air and soil using modern sequencing techniques. We find that the air mycobiome in the San Joaquin Valley is distinct from the soil mycobiome, and that the assemblages of airborne fungi from sites as far apart as 160 km are far more similar to one another than to the fungal communities in nearby soils. Additionally, we present evidence that airborne fungi in the San Joaquin Valley are subject to dispersal limitation and cyclical intra‐annual patterns of community composition. Our findings are broadly applicable to understanding the dispersal of airborne fungi and the taxonomic structure of airborne fungal assemblages.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Using stable isotopes to inform water resource management in forested and agricultural ecosystems

Present and future climatic trends are expected to markedly alter water fluxes and stores in the hydrologic cycle. In addition, water demand continues to grow due to increased human use and a growing population. Sustainably managing water resources requires a thorough understanding of water storage and flow in natural, agricultural, and urban ecosystems. Measurements of stable isotopes of water (hydrogen and oxygen) in the water cycle (atmosphere, soils, plants, surface water, and groundwater) can provide information on the transport pathways, sourcing, dynamics, ages, and storage pools of water that is difficult to obtain with other techniques. However, the potential of these techniques for practical questions has not been fully exploited yet. Here, we outline the benefits and limitations of potential applications of stable isotope methods useful to water managers, farmers, and other stakeholders. We also describe several case studies demonstrating how stable isotopes of water can support water management decision-making. Finally, we propose a workflow that guides users through a sequence of decisions required to apply stable isotope methods to examples of water management issues. We call for ongoing dialogue and a stronger connection between water management stakeholders and water stable isotope practitioners to identify the most pressing issues and develop best-practice guidelines to apply these techniques.

54 ENVIRONMENTAL SCIENCES↗