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

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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

X-ray absorption spectroscopy study of Mn reference compounds for Mn speciation in terrestrial surface environments

Abstract X-ray absorption spectroscopy (XAS) offers great potential to identify and quantify Mn species in surface environments by means of linear combination fit (LCF), fingerprint, and shell-fit analyses of bulk Mn XAS spectra. However, these approaches are complicated by the lack of a comprehensive and accessible spectrum library. Additionally, molecular-level information on Mn coordination in some potentially important Mn species occurring in soils and sediments is missing. Therefore, we investigated a suite of 32 natural and synthetic Mn reference compounds, including Mn oxide, oxyhydroxide, carbonate, phosphate, and silicate minerals, as well as organic and adsorbed Mn species, by Mn K-edge X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopy. The ability of XAS to infer the average oxidation state (AOS) of Mn was assessed by comparing XANES-derived AOS with the AOS obtained from redox titrations. All reference compounds were studied for their local (<5 Å) Mn coordination environment using EXAFS shell-fit analysis. Statistical analyses were employed to clarify how well and to what extent individual Mn species (groups) can be distinguished by XAS based on spectral uniqueness. Our results show that LCF analysis of normalized XANES spectra can reliably quantify the Mn AOS within ~0.1 v.u. in the range +2 to +4. These spectra are diagnostic for most Mn species investigated, but unsuitable to identify and quantify members of the manganate and Mn(III)-oxyhydroxide groups. First-derivative XANES fingerprinting allows the unique identification of pyrolusite, ramsdellite, and potentially lithiophorite within the manganate group. However, XANES spectra of individual Mn compounds can vary significantly depending on chemical composition and/or crystallinity, which limits the accuracy of XANES-based speciation analyses. In contrast, EXAFS spectra provide a much better discriminatory power to identify and quantify Mn species. Principal component and cluster analyses of k2-weighted EXAFS spectra of Mn reference compounds implied that EXAFS LCF analysis of environmental samples can identify and quantify at least the following primary Mn species groups: (1) Phyllo- and tectomanganates with large tunnel sizes (2 × 2 and larger; hollandite sensu stricto, romanèchite, todorokite); (2) tectomanganates with small tunnel sizes (2 × 2 and smaller; cryptomelane, pyrolusite, ramsdellite); (3) Mn(III)-dominated species (nesosilicates, oxyhydroxides, organic compounds, spinels); (4) Mn(II) species (carbonate, phosphate, and phyllosilicate minerals, adsorbed and organic species); and (5) manganosite. All Mn compounds, except for members of the manganate group (excluding pyrolusite) and adsorbed Mn(II) species, exhibit unique EXAFS spectra that would allow their identification and quantification in mixtures. Therefore, our results highlight the potential of Mn K-edge EXAFS spectroscopy to assess bulk Mn speciation in soils and sediments. A complete XAS-based speciation analysis of bulk Mn in environmental samples should preferably include the determination of Mn valences following the “Combo” method of Manceau et al. (2012), EXAFS LCF analyses based on principal component and target transformation results, as well as EXAFS shell-fit analyses for the validation of LCF results. For this purpose, all 32 XAS reference spectra are provided in the Online Materials1 for further use by the scientific community.

Geochemistry & Geophysics↗
NASA NTRS1992

Experimental evaluation of candidate graphical microburst alert displays

A piloted flight simulator experiment was conducted to evaluate issues related to the display of microburst alerts on electronic cockpit instrumentation. Issues addressed include display clarity, usefulness of multilevel microburst intensity information, and whether information from multiple sensors should be presented separately or 'fused' into combined alerts. Nine active airline pilots of 'glass cockpit' aircraft participated in the study. Microburst alerts presented on a moving map display were found to be visually clear and useful to pilots. Also, multilevel intensity information coded by colors or patterns was found to be important for decision making purposes. Pilot opinion was mixed on whether to 'fuse' data from multiple sensors, and some resulting design tradeoffs were identified. The positional information included in the graphical alert presentation was found useful by the pilots for planning lateral missed approach maneuvers, but may result in deviations which could interfere with normal airport operations. A number of flight crew training issues were also identified.

Wanke, Craig R.↗
NASA NTRS2022

SMAP Soil Moisture Assimilation To Enhance Streamflow Estimates Across South Asia

Streamflow estimation across areas facing water scarcity is important considering the evolving climatic conditions. In this study, the impact of assimilating Soil Moisture Active Passive (SMAP) soil moisture retrievals on the modeled streamflow across three main river basins in South Asia is explored. Model estimated runoff was hydraulically routed using the HYMAP routing model within the NASA Land Information System (LIS) framework. Streamflow estimates via soil moisture assimilation highlighted the potential improvements in streamflow across low-flow river tributaries in irrigated regions. Limited relative change was noted along high-flow river tributaries. Modeled streamflow tended to underestimate the flow magnitude at upstream stations and overestimated the streamflow at downstream stations within the Indus basin due to missing physics related to reservoir operation. Improvement of the modeling systems representativeness of the ground conditions by the inclusion of water management information would potentially improve the current streamflow modeling capability across South Asia.

Jawairia Ahmad↗
DOE OSTI2024

How robust are estimates of key parameters in standard viral dynamic models?

Mathematical models of viral infection have been developed, fitted to data, and provide insight into disease pathogenesis for multiple agents that cause chronic infection, including HIV, hepatitis C, and B virus. However, for agents that cause acute infections or during the acute stage of agents that cause chronic infections, viral load data are often collected after symptoms develop, usually around or after the peak viral load. Consequently, we frequently lack data in the initial phase of viral growth, i.e., when pre-symptomatic transmission events occur. Missing data may make estimating the time of infection, the infectious period, and parameters in viral dynamic models, such as the cell infection rate, difficult. However, having extra information, such as the average time to peak viral load, may improve the robustness of the estimation. Here, we evaluated the robustness of estimates of key model parameters when viral load data prior to the viral load peak is missing, when we know the values of some parameters and/or the time from infection to peak viral load. Although estimates of the time of infection are sensitive to the quality and amount of available data, particularly pre-peak, other parameters important in understanding disease pathogenesis, such as the loss rate of infected cells, are less sensitive. Viral infectivity and the viral production rate are key parameters affecting the robustness of data fits. Fixing their values to literature values can help estimate the remaining model parameters when pre-peak data is missing or limited. We find a lack of data in the pre-peak growth phase underestimates the time to peak viral load by several days, leading to a shorter predicted growth phase. On the other hand, knowing the time of infection (e.g., from epidemiological data) and fixing it results in good estimates of dynamical parameters even in the absence of early data. While we provide ways to approximate model parameters in the absence of early viral load data, our results also suggest that these data, when available, are needed to estimate model parameters more precisely.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Case studies in bias reduction and inference for electronic health record data with selection bias and phenotype misclassification

Electronic health records (EHR) are not designed for population‐based research, but they provide easy and quick access to longitudinal health information for a large number of individuals. Many statistical methods have been proposed to account for selection bias, missing data, phenotyping errors, or other problems that arise in EHR data analysis. However, addressing multiple sources of bias simultaneously is challenging. We developed a methodological framework (R package, SAMBA ) for jointly handling both selection bias and phenotype misclassification in the EHR setting that leverages external data sources. These methods assume factors related to selection and misclassification are fully observed, but these factors may be poorly understood and partially observed in practice. As a follow‐up to the methodological work, we demonstrate how to apply these methods for two real‐world case studies, and we evaluate their performance. In both examples, we use individual patient‐level data collected through the University of Michigan Health System and various external population‐based data sources. In case study (a), we explore the impact of these methods on estimated associations between gender and cancer diagnosis. In case study (b), we compare corrected associations between previously identified genetic loci and age‐related macular degeneration with gold standard external summary estimates. These case studies illustrate how to utilize diverse auxiliary information to achieve less biased inference in EHR‐based research.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2018

Assessing the Completeness of Occupational Exposure Data in the Lifetime Surveillance of Astronaut Health

INTRODUCTION: Longitudinal analysis on how spaceflight affects human health requires significant amounts of data. Missing data, especially if missing in a non-random fashion, could be a significant challenge to the success and validity of ongoing occupational surveillance and research. Astronaut occupational health data have been collected since 1959 in various formats and as part of several flight programs. As a result of changing methodologies over this span, epidemiologists in the NASA Lifetime Surveillance of Astronaut Health (LSAH) project regularly compile data sets with important exposure or outcome data missing. METHODS: NASA medical records of astronauts participating in voluntary annual LSAH examinations were reviewed and compiled to develop Individual Exposure Profiles (IEP) for each astronaut. These data were supplemented by an interview. If the interview yielded medically relevant information absent from the medical record, that information was considered an update. The IEPs were analyzed to identify trends regarding the characteristics of astronauts who provided updates and what kinds of information were consistently being updated. RESULTS: To date, 190 astronauts have participated in the IEP project. Medical information was updated for 119 individuals during these interviews. The astronauts' likelihood of updating their record upon interview was not significantly related to their spaceflight experience, era of active spaceflight, or duration of longest spaceflight. The most commonly updated categories of medical information were issues encountered during spaceflights, including CO2 symptoms, vision changes, back pain, headaches, and space motion sickness. DISCUSSION: The most commonly updated categories correspond to areas where LSAH has ongoing analysis efforts and therefore do not appear to have been reported at random. This presentation will address identification of missing astronaut health data and trends, forward work identified by the IEP project and how this information may be used for future LSAH data gap analyses.

Sieker, Jeremy↗
NASA NTRS2016

Covariance Manipulation for Conjunction Assessment

The manipulation of space object covariances to try to provide additional or improved information to conjunction risk assessment is not an uncommon practice. Types of manipulation include fabricating a covariance when it is missing or unreliable to force the probability of collision (Pc) to a maximum value ('PcMax'), scaling a covariance to try to improve its realism or see the effect of covariance volatility on the calculated Pc, and constructing the equivalent of an epoch covariance at a convenient future point in the event ('covariance forecasting'). In bringing these methods to bear for Conjunction Assessment (CA) operations, however, some do not remain fully consistent with best practices for conducting risk management, some seem to be of relatively low utility, and some require additional information before they can contribute fully to risk analysis. This study describes some basic principles of modern risk management (following the Kaplan construct) and then examines the PcMax and covariance forecasting paradigms for alignment with these principles; it then further examines the expected utility of these methods in the modern CA framework. Both paradigms are found to be not without utility, but only in situations that are somewhat carefully circumscribed.

Conjunction↗
DOE OSTI2018

Assessing the capability of different satellite observing configurations to resolve the distribution of methane emissions at kilometer scales

Anthropogenic methane emissions originate from a large number of fine-scale and often transient point sources. Satellite observations of atmospheric methane columns are an attractive approach for monitoring these emissions but have limitations from instrument precision, pixel resolution, and measurement frequency. Dense observations will soon be available in both low-Earth and geostationary orbits, but the extent to which they can provide fine-scale information on methane sources has yet to be explored. Here we present an observation system simulation experiment (OSSE) to assess the capabilities of different satellite observing system configurations. We conduct a 1-week WRF-STILT simulation to generate methane column footprints at 1.3 × 1.3 km 2 spatial resolution and hourly temporal resolution over a 290 × 235 km 2 domain in the Barnett Shale, a major oil and gas field in Texas with a large number of point sources. We sub-sample these footprints to match the observing characteristics of the recently launched TROPOMI instrument (7 × 7 km 2 pixels, 11 ppb precision, daily frequency), the planned GeoCARB instrument (2.7 × 3.0 km 2 pixels, 4 ppb precision, nominal twice-daily frequency), and other proposed observing configurations. The information content of the various observing systems is evaluated using the Fisher information matrix and its eigenvalues. We find that a week of TROPOMI observations should provide information on temporally invariant emissions at ~30 km spatial resolution. GeoCARB should provide information available on temporally invariant emissions ~2–7 km spatial resolution depending on sampling frequency (hourly to daily). Improvements to the instrument precision yield greater increases in information content than improved sampling frequency. A precision better than 6 ppb is critical for GeoCARB to achieve fine resolution of emissions. Transient emissions would be missed with either TROPOMI or GeoCARB. An aspirational high-resolution geostationary instrument with 1.3 × 1.3 km 2 pixel resolution, hourly return time, and 1 ppb precision would effectively constrain the temporally invariant emissions in the Barnett Shale at the kilometer scale and provide some information on hourly variability of sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Comprehensive framework for data-driven model form discovery of the closure laws in thermal-hydraulics codes

The two-phase two-fluid model is a basis of many thermal-hydraulics codes used in design, licensing, and safety considerations of nuclear power plants. Thermal-hydraulics codes rely on the closure laws to close the system of conservation equations and describe the interactions between phases. These laws, derived from years of experimental investigations, are semi-empirical correlations that lack generality and have a limited range of applicability. Increase of computational power, availability of new experiments, and development of high-fidelity simulations has increased the number of validation data. The discrepancies between the code predictions and the validation data are a great source of knowledge. Missing physics that are not included in the model but are important for the considered phenomena can be discovered by propagating the information from the experimental results through the model. Furthermore, physics-discovered data-driven model form (P3DM) methodology integrates available integral effect tests and separate effects tests to determine the necessary corrections to the model form of the closure laws. In contrast to existing calibration techniques, the methodology modifies the functional form of the closure laws. Based on the functional form of the correction, the missing physics that were not included in the original model can be discovered. The methodology provides the alternative to the machine learning approach, in which the model is discovered in the form of the intractable black-box relation. In this work, the methodology was applied to the CTF subchannel code to improve the prediction of the two-phase flow phenomena.

42 ENGINEERING↗
DOE OSTI2019

Hierarchical top-down bottom-up calibration with consideration for uncertainty and inter-scale discrepancy of Peierls stress of bcc Fe

A hierarchical multiscale model of plasticity in single crystal bcc Fe, framed at the mesoscale pertaining to a statistically representative set of dislocations for each slip system, relies on specification of a set of parameters which are informed using both bottom-up (BU) (atomistic) and top-down (TD) (experimental) information. We term this specification process a 'connection' between BU and TD pathways to inform the mesoscale model. The connection is considered in the presence of error, uncertainty, and discrepancy between the models. Furthermore, we expand upon a previously developed reconciled TD and BU calibration method to account for anticipated discrepancy between information from different length scales. The results of a previously formulated likelihood-based connection test of the multiscale model suggest a 'missing link' may be responsible for part of the inter-scale discrepancy. In this case, this link is assumed to be a relation between the unit-process (single dislocation line) of coordinated kink-pair nucleation on a screw dislocation segment and the many-body dislocation process which manifests in the onset of experimentally observed plastic deformation in a single crystal. A physics-informed discrepancy layer is formulated to improve the connection in the presence of additional persistent uncertainties. This physics-informed hypothesis testing is demonstrated as an alternative to fully data-driven search methods, particularly applicable to datasets of limited size that are often encountered in such multiscale material modeling applications. Discrete dislocation dynamics simulations are used to investigate the effect of the Peierls stress on straight screw dislocations and in the operation of Frank–Read sources. Discussion concerns the critical role of uncertainty quantification in providing a basis for this form of incremental hypothesis testing.

42 ENGINEERING↗
NASA NTRS2019

Rehydration Data for the Materials International Space Station Experiment (MISSE) Polymer Films

Atomic oxygen erosion of polymers in low Earth orbit (LEO) poses a serious threat to spacecraft performance and durability. Forty thin film polymer and pyrolytic graphite samples, collectively called the PEACE (Polymer Erosion and Contamination Experiment) Polymers, were exposed to the LEO space environment on the exterior of the ISS for nearly four years as part of the Materials International Space Station Experiment 1 & 2 (MISSE 1 & 2) mission. The purpose of the MISSE 2 PEACE Polymers experiment was to determine the atomic oxygen (AO) erosion yield (E(sub y), volume loss per incident oxygen atom) of a wide variety of polymers exposed to the LEO space environment. The Ey values were determined based on mass loss measurements. Because many polymeric materials are hygroscopic, the pre-flight and post-flight mass measurements were obtained using dehydrated samples. To maximize the accuracy of the mass measurements, obtaining dehydration data for each of the polymers was desired to ensure that the samples were fully dehydrated before weighing. A comparison of dehydration and rehydration data showed that rehydration data mirrors dehydration data, and is easier and more reliable to obtain. Tests were also conducted to see if multiple samples could be dehydrated and weighed sequentially. Rehydration curves of 43 polymers and pyrolytic graphite were obtained. This information was used to determine the best pre-flight, and post-flight, mass measurement procedures for the MISSE 2 PEACE Polymers experiment, and for subsequent NASA Glenn Research Center MISSE polymer flight experiments.

de Groh, Kim K.↗
DOE OSTI2016

The National Opportunity for Interoperability and its Benefits for a Reliable, Robust, and Future Grid Realized Through Buildings

Today, increasing numbers of intermittent generation sources (e.g., wind and photovoltaic) and new mobile intermittent loads (e.g., electric vehicles) can significantly affect traditional utility business practices and operations. At the same time, a growing number of technologies and devices, from appliances to lighting systems, are being deployed at consumer premises that have more sophisticated controls and information that remain underused for anything beyond basic building equipment operations. The intersection of these two drivers is an untapped opportunity and underused resource that, if appropriately configured and realized in open standards, can provide significant energy efficiency and commensurate savings on utility bills, enhanced and lower cost reliability to utilities, and national economic benefits in the creation of new markets, sectors, and businesses being fueled by the seamless coordination of energy and information through device and technology interoperability. Or, as the Quadrennial Energy Review puts it, “A plethora of both consumer-level and grid-level devices are either in the market, under development, or at the conceptual stage. When tied together through the information technology that is increasingly being deployed on electric utilities’ distribution grids, they can be an important enabling part of the emerging grid of the future. However, what is missing is the ability for all of these devices to coordinate and communicate their operations with the grid, and among themselves, in a common language — an open standard.” In this paper, we define interoperability as the ability to exchange actionable information between two or more systems within a home or building, or across and within organizational boundaries. Interoperability relies on the shared meaning of the exchanged information, with agreed-upon expectations and consequences, for the response to the information exchange.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Topology Inference of Unknown Networks Based on Robust Virtual Coordinate Systems

Learning and exploring the connectivity of unknown networks represent an important problem in practical applications of communication networks and social-media networks. Modeling large-scale networks as connected graphs is highly desirable to extract their connectivity information among nodes to visualize network topology, disseminate data, and improve routing efficiency. This paper investigates a simple measurement model in which a small subset of source nodes collect hop distance information from networked nodes in order to generate a virtual coordinate system (VCS) for networks of unknown topology. We establish the VCS to define logical distance among nodes based on principal component analysis and to determine connectivity relationship and effective routing methods. More importantly, we present a robust analytical algorithm to derive the VCS against practical issues of missing and corrupted measurements. We also develop a connectivity inference method which classifies nodes into layers based on the hop distances and derives partial information on network connectivity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantifying the Long‐Range Coupling of Electronic Properties in Proteins with ab initio Molecular Dynamics**

Abstract The delicate interplay of covalent and non‐covalent interactions in proteins is inherently quantum mechanical and highly dynamic in nature. To directly interrogate the evolving nature of the electronic structure of proteins, we carry out 100‐ps‐scale ab initio molecular dynamics simulations of three representative small proteins with range‐separated hybrid density functional theory. We quantify the nature and length‐scale of the coupling of residue‐specific charge probability distributions in these proteins. While some nonpolar residues exhibit expectedly narrow charge distributions, most polar and charged residues exhibit broad, multimodal distributions. Even for nonpolar residues, we observe sequence‐specific deviations corresponding to charge accumulation or depletion that would be challenging to capture in a fixed charge force field. We quantify the effect of residue‐residue interactions on charge distributions first with linear cross‐correlations. We then show how additional insight can be gained from evaluating the mutual information of charge distributions. We show that a significant number of residues couple most strongly with residues that are distant in both sequence and space over a range of secondary structures including α‐helical, β‐sheet, disulfide bridging, and lasso motifs. The mutual information analysis is necessary to capture coupling between some polar and charged residues that would be otherwise missed.

Yang, Zhongyue↗
NASA NTRS1992

Experimental evaluation of candidate graphical microburst alert displays

A piloted flight simulator experiment has been conducted to evaluate issues related to the display of microburst alerts on electronic cockpit instrumentation. Issues addressed include display clarity, usefulness of multilevel microburst intensity information, and whether information from multiple sensors should be presented separately or 'fused' into combined alerts. Nine active airline pilots of 'glass-cockpit' aircraft participated in the study. Microburst alerts presented on a moving map display were found to be visually clear and useful to pilots. Also, multilevel intensity information coded by colors or patterns was found to be important for decision-making purposes. Inconclusive results were obtained on whether to 'fuse' data from multiple sensors. The positional information included in the graphical alert presentation was found useful by the pilots for planning lateral missed-approach maneuvers, but may result in deviations which could interfere with normal airport operations.

Wanke, Craig↗
DOE OSTI2018

Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) Winter Intensive Operational Period: Aerodynamic Particle Sizer Field Campaign Report

An aerodynamic particle sizer spectrometer (APS, model 3321 by TSI Inc., Shoreview, Minnesota) was deployed at the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility Eastern North Atlantic (ENA) observatory during the second (winter) intensive operational period (IOP) of the Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) field campaign. Data were collected from January 9 through February 26, 2018, covering the second deployment of the ARM Aerial Facility (AAF) aircraft within ACE-ENA. The standard ENA instrument suite does not provide measurements of aerosol particle size distribution for diameters greater than one micron. Properties of coarse-mode (super-micron) aerosols are rarely measured, although super-micron particles can play an important role in the aerosol life cycle, affecting aerosol optical properties and cloud nuclei activity (e.g., Clarke et al. 2003). The APS was deployed to fill this gap in particle size measurements: it is capable of measuring size-resolved concentration of the aerosols in the 0.5-20 μm range (aerodynamic diameter). The APS was installed in the aerosol trailer to sample through the main stack. Special attention was given to selection of the instrument location (just below the main stack) to minimize particle losses in the connecting lines. Most atmospheric aerosols are hygroscopic, so the measurement of the aerosol size distributions should either be performed in a controlled humidity environment or accompanied by concurrent measurement of the temperature and humidity of the sample air. The latter strategy was used during this deployment: a high-precision humidity/temperature transmitter (model EE08 by E+E Elektonik GMBH, Engerwitzdorf, Germany) was mounted in the APS sampling line immediately upstream of the APS inlet. A dedicated laptop computer was used for data collection and communications. The APS was controlled with vendor-supplied software (Aerosol Instrument Manager, ver. 10.1, TSI); aerosol size distribution data were collected over a period of 55 seconds and converted to one-minute averages. Temperature and humidity analog signals were acquired via analog-to-digital converter (ADC) module (model WTAIN-M by Weeder Technologies, Fort Walton Beach, Florida) using vendor-supplied software (ModCom) with 1- sec resolution. In post-processing, the APS data were exported from TSI proprietary format into “comma-separated value” American Standard Code for Information Interchange (ASCII) files and matched with appropriately averaged temperature and humidity data. Two significant periods of missing data were caused by local power outages. Vendor-supplied software was not designed for unattended operation: it needs to be manually restarted including sensor configuration setup.

ACE-ENA, Azores, ultra-high-sensitivity aerosol sp↗
DOE OSTI2025

DeepLynx Ecosystem 2025

Poor data integration and governance continue to plague complex engineering projects, resulting in missed cost, schedule, and performance targets. Departments operate in isolated systems with manual data exchange, creating fragmented information that compounds errors and leads to significant delays and cost overruns. The DeepLynx ecosystem addresses these challenges through an open-source, modular data management platform that transforms fragmented project data into an integrated digital thread. Built on a federated microservice architecture, the ecosystem comprises seven specialized tools centered around DeepLynx Nexus, a unified data catalog with hierarchical organization and graph-based navigation capabilities. The ecosystem includes: DeepLynx Stream for real-time timeseries data ingestion from industrial sources; DeepLynx Ingest for governed data uploads with formal review workflows; DeepLynx Lattice for ontology-based entity and relationship extraction; DeepLynx Run for workflow orchestration and secure AI/ML compute; DeepLynx Visualize for 3D digital twin visualization; and DeepLynx Insight for AI-assisted document analysis with traceable, grounded responses. Deployable in cloud, on-premise, or hybrid environments using containerized Docker applications and Helm charts, the DeepLynx ecosystem provides flexible infrastructure that adapts to organizational requirements. By consolidating project data into a unified data lake with role-based access controls and OAuth2 authentication, DeepLynx enables digital thread and digital twin capabilities that improve decision-making, reduce risk, and support complex engineering workflows throughout the project lifecycle.

42 - ENGINEERING↗
DOE OSTI2015

Adsorption of modified Arg, Lys, Asp, and GIn to dry and hydrated ZnO surface: A density functional theory study

The interface of biological molecules with inorganic surfaces has been the subject of several recent studies. Experimentally some amino acids are evidenced to play a critical role in the adhesion and selectivity on oxide surfaces; however, detailed information on how the water molecules on the hydrated surface are able to mediate the adsorption is still missing. Accurate total energy ab initio calculations based on dispersion-corrected density functional theory have been performed to investigate the adsorption of selected amino acids on the hydrated ZnO(101¯0) surface, and the results are presented and discussed in this paper. We have also investigated the role played by water in the determination of the most energetically favorable adsorption configurations of the selected amino acids. As a result, we have found that for some amino acids the most energetically favorable configurations involve the deprotonation of the molecule if the water screening is not effective.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗