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DOE OSTI2024

Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Precise determination of atomic structural information in functional materials holds transformative potential and broad implications for emerging technologies. Spectroscopic techniques, such as X-ray absorption near-edge structure (XANES), have been widely used for material characterization; however, extracting chemical information from experimental probes remains a significant challenge, particularly for disordered materials. We present an integrated approach that combines atomic simulations, data-driven techniques, and experimental measurements to investigate chemical speciation of amorphous carbon nitride systems as a case study. Here, we discuss the development of machine learning potentials that can efficiently explore the vast configuration space of amorphous carbon nitrides. By employing statistical methods, this structural database enables the elucidation of the most representative local structures and how they evolve with chemical compositions and density. Density functional theory simulations are used to establish a correlation between the local structure and spectroscopic signatures, which then serve as the basis for interpreting and extracting chemical content from experimental data. Although our framework is specifically demonstrated for XANES and carbon nitrides, the approach described herein is readily adaptable as applied to other experimental characterization probes and materials classes.

36 MATERIALS SCIENCE↗

DOE OSTI2022

RCSB Protein Data Bank (RCSB.org): delivery of experimentally-determined PDB structures alongside one million computed structure models of proteins from artificial intelligence/machine learning

Abstract The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), founding member of the Worldwide Protein Data Bank (wwPDB), is the US data center for the open-access PDB archive. As wwPDB-designated Archive Keeper, RCSB PDB is also responsible for PDB data security. Annually, RCSB PDB serves >10 000 depositors of three-dimensional (3D) biostructures working on all permanently inhabited continents. RCSB PDB delivers data from its research-focused RCSB.org web portal to many millions of PDB data consumers based in virtually every United Nations-recognized country, territory, etc. This Database Issue contribution describes upgrades to the research-focused RCSB.org web portal that created a one-stop-shop for open access to ∼200 000 experimentally-determined PDB structures of biological macromolecules alongside >1 000 000 incorporated Computed Structure Models (CSMs) predicted using artificial intelligence/machine learning methods. RCSB.org is a ‘living data resource.’ Every PDB structure and CSM is integrated weekly with related functional annotations from external biodata resources, providing up-to-date information for the entire corpus of 3D biostructure data freely available from RCSB.org with no usage limitations. Within RCSB.org, PDB structures and the CSMs are clearly identified as to their provenance and reliability. Both are fully searchable, and can be analyzed and visualized using the full complement of RCSB.org web portal capabilities.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Determining Off-Cycle Fuel Economy Benefits of 2-Layer HVAC Technology

This work presents a methodology to determine the off-cycle fuel economy benefit of a 2-Layer HVAC system which reduces ventilation and heat rejection losses of the heater core versus a vehicle using a standard system. Experimental dynamometer tests using EPA drive cycles over a broad range of ambient temperatures were conducted on a highly instrumented 2016 Lexus RX350 (3.5L, 8 speed automatic). These tests were conducted to measure differences in engine efficiency caused by changes in engine warmup due to the 2-Layer HVAC technology in use versus the technology being disabled (disabled equals fresh air-considered as the standard technology baseline). These experimental datasets were used to develop simplified response surface and lumped capacitance vehicle thermal models predictive of vehicle efficiency as a function of thermal state. These vehicle models were integrated into a database of measured on road testing and coupled with U.S. typical meteorological data to simulate vehicle efficiency across seasonal thermal and operational conditions for hundreds of thousands of drive cycles. Fuel economy benefits utilizing the 2-Layer HVAC technology are presented in addition to goodness of fit statistics of the modeling approach relative to the experimental test data.

2-layer technology↗

NASA NTRS2009

Virtual Diagnostic Interface: Aerospace Experimentation in the Synthetic Environment

The Virtual Diagnostics Interface (ViDI) methodology combines two-dimensional image processing and three-dimensional computer modeling to provide comprehensive in-situ visualizations commonly utilized for in-depth planning of wind tunnel and flight testing, real time data visualization of experimental data, and unique merging of experimental and computational data sets in both real-time and post-test analysis. The preparation of such visualizations encompasses the realm of interactive three-dimensional environments, traditional and state of the art image processing techniques, database management and development of toolsets with user friendly graphical user interfaces. ViDI has been under development at the NASA Langley Research Center for over 15 years, and has a long track record of providing unique and insightful solutions to a wide variety of experimental testing techniques and validation of computational simulations. This report will address the various aspects of ViDI and how it has been applied to test programs as varied as NASCAR race car testing in NASA wind tunnels to real-time operations concerning Space Shuttle aerodynamic flight testing. In addition, future trends and applications will be outlined in the paper.

Schwartz, Richard J.↗

NASA NTRS2010

Virtual Diagnostic Interface: Aerospace Experimentation in the Synthetic Environment

Schwartz, Richard J.↗

DOE OSTI2023

An Interactive Spectral Analysis Tool for Chemical Identification and Quantification of Gas-Phase Species in Complex Spectra

A spectral analysis tool has been developed to interactively identify and quantify individual gas-phase species from complex infrared absorbance spectra obtained from laboratory or field data. The SpecQuant program has an intuitive graphical interface that accommodates both reference and experimental data with varying resolution and instrumental lineshape, as well as algorithms to readily align the wavenumber axis of a sample spectrum with the raster of a reference spectrum. Using a classical least squares model in conjunction with reference spectra such as those from the Pacific Northwest National Laboratory (PNNL) gas-phase infrared database or simulated spectra derived from the HITRAN line-by-line database, the mixing ratio of each identified species is determined along with its associated estimation error. After correcting the wavelength and intensity of the field data, SpecQuant displays the calculated mixing ratio versus the experimental data for each analyte along with the residual spectrum with any or all analyte fits subtracted for visual inspection of the fit and residuals. The software performance for multianalyte quantification was demonstrated using moderate resolution (0.5 cm –1 ) infrared spectra that were collected during the time-resolved infrared photolysis of methyl iodide.

Thompson, Christopher J.↗

DOE OSTI2019

The physics of irradiation of biological matter by ion beams

In radiobiology, predicting the evolution of irradiated biological matter is nowadays an active field of research to identify DNA lesions or to adapt the radiotherapeutic protocols in radiation oncology. In this context, the numerical methods, based on Monte Carlo track-structure simulations, represent the most suitable and powerful tools for understanding the radiobiological damages induced by ionizing particles. Here, we report the theoretical differential and total cross sections, computed within the quantum mechanical continuum distorted wave-eikonal initial state (CDW-EIS) method, for ion impact on water vapor and DNA nucleobases. These cross sections have been used to build up the input database for the homemade Monte Carlo track-structure TILDA-V. A comparison between the theoretical predictions and the available experimental data is presented. Micro-dosimetry results obtained with TILDA-V are also reported.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2019

Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks

Few hydrogen adsorbents balance high usable volumetric and gravimetric capacities. Although metal-organic frameworks (MOFs) have recently demonstrated progress in closing this gap, the large number of MOFs has hindered the identification of optimal materials. Here, a systematic assessment of published databases of real and hypothetical MOFs is presented. Nearly 500,000 compounds were screened computationally, and the most promising were assessed experimentally. Three MOFs with capacities surpassing that of IRMOF-20, the record-holder for balanced hydrogen capacity, are demonstrated: SNU-70, UMCM-9, and PCN-610/NU-100. Analysis of trends reveals the existence of a volumetric ceiling at ~ 40 g H 2 L -1 . Surpassing this ceiling is proposed as a new capacity target for hydrogen adsorbents. Counter to earlier studies of total hydrogen uptake in MOFs, usable capacities in the highest-capacity materials are negatively correlated with density and volumetric surface area. Instead, capacity is maximized by increasing gravimetric surface area and porosity. This suggests that property/performance trends for total capacities may not translate to usable capacities.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Fully quantum calculations of O 2 –N 2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

A proper description of the collisional perturbation of the shapes of molecular resonances is important for remote spectroscopic studies of the terrestrial atmosphere. Of particular relevance are the collisions between the $\text{O}_2$ and $\text{N}_2$ molecules—the two most abundant atmospheric species. In this work, we report a new highly accurate $\text{O}_2(\text{X}^3Σ^–_g)–\text{N}_2(\text{X}^1Σ^+_g)$ potential energy surface and use it for performing the first quantum scattering calculations addressing line shapes for this system. We use it to model the shape of the 118 GHz fine structure line in $\text{O}_2$ perturbed by collisions with $\text{N}_2$ molecules, a benchmark system for testing our methodology in the case of an active molecule in a spin triplet state. The calculated collisional broadening of the line agrees well with the available experimental data over a wide temperature range relevant for the terrestrial atmosphere. This work constitutes a step toward populating the spectroscopic databases with ab initio line shape parameters for atmospherically relevant systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

"BAAE" instabilities observed without fast ion drive

The instability that was previously identified as a fast-ion driven beta-induced Alfv´en-acoustic eigenmode (BAAE) in DIII-D was misidentified. In a dedicated experiment, low frequency modes (LFM) with characteristic “Christmas light” patterns of brief instability linked to the safety factor evolution occur in plasmas with electron temperature T e ≳ 2.1 keV but modest beta. To isolate the importance of different driving gradients on these modes, the electron cyclotron heating power and 80 keV, sub-Alfv´enic neutral beams are altered for 50-100 ms durations in reproducible discharges. Although beta-induced Alfv´en eigenmodes and reversed-shear Alfv´en eigenmodes stabilize when beam injection ceases (as expected for a fast-ion driven instability), the low frequency modes that were called BAAEs persist. Data mining reveals that characteristic LFM instabilities can occur in discharges with no beam heating but strong electron cyclotron heating. A large database of over 1000 discharges shows that LFMs are only unstable in plasmas with hot electrons but modest overall beta. The experimental LFMs have low frequencies (comparable to diamagnetic drift frequencies) in the plasma frame, occur near the minimum of the safety factor q min , and appear when q min is close to rational values. In conclusion, theoretical analysis suggests that the LFMs are a low frequency reactive instability of predominately Alfv´enic polarization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

The web based monitoring project at the CMS experiment

The Compact Muon Solenoid is a large a complex general purpose experiment at the CERN Large Hadron Collider (LHC), built and maintained by many collaborators from around the world. Efficient operation of the detector requires widespread and timely access to a broad range of monitoring and status information. To the end the Web Based Monitoring (WBM) system was developed to present data to users located anywhere from many underlying heterogeneous sources, from real time messaging systems to relational databases. This system provides the power to combine and correlate data in both graphical and tabular formats of interest to the experimenters, including data such as beam conditions, luminosity, trigger rates, detector conditions, and many others, allowing for flexibility on the user’s side. This paper describes the WBM system architecture and describes how the system has been used from the beginning of data taking until now (Run1 and Run 2).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Development of the DIFFRACALC program for analyzing the phase composition of alloys

The DiffraCalc software package is developed for automatic indexing of electron diffraction patterns. The program can operate with the existing base of X-ray diffraction data, containing information about the crystal structures of more than 100 thousands of materials. This information has been extracted from open sources. A compatibility with standard crystallographic files is implemented. In the indexing mode, the program automatically analyzes an experimental diffraction pattern, implementing a search for an appropriate phase from the list compiled by a user proceeding from the crystallographic database. The indexing mode algorithm is constructed using the method of pair reflections. In the simulation mode, the program calculates the electron diffraction pattern for a specified material, which is an additional way to verify the indexing results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Control and Information Systems for the National Ignition Facility

Orchestration of every National Ignition Facility (NIF) shot cycle is managed by the Integrated Computer Control System (ICCS), which uses a scalable software architecture running code on more than 1950 front-end processors, embedded controllers, and supervisory servers. The ICCS operates laser and industrial control hardware containing 66 000 control and monitor points to ensure that all of NIF’s laser beams arrive at the target within 30 ps of each other and are aligned to a pointing accuracy of less than 50 μm root-mean-square, while ensuring that a host of diagnostic instruments record data in a few billionths of a second. NIF’s automated control subsystems are built from a common object-oriented software framework that distributes the software across the computer network and achieves interoperation between different software languages and target architectures. A large suite of business and scientific software tools supports experimental planning, experimental setup, facility configuration, and post-shot analysis. Standard business services using open-source software, commercial workflow tools, and database and messaging technologies have been developed. An information technology infrastructure consisting of servers, network devices, and storage provides the foundation for these systems. Thus, this work is an overview of the control and information systems used to support a wide variety of experiments during the National Ignition Campaign.

42 ENGINEERING↗

DOE OSTI2017

Integrated Computational Materials Engineering Development of Advanced High Strength Steel for Lightweight Vehicles

The goal of the ICME 3GAHSS project was to successfully demonstrate the applicability of Integrated Computational Materials Engineering (ICME) for the development and deployment of third generation advanced high strength steels (3GAHSS) for immediate weight reduction in passenger vehicles. The ICME approach integrated results from well-established computational and experimental methodologies to develop a suite of material constitutive models (deformation and failure), manufacturing process and performance simulation modules, a properties database, as well as the computational environment linking them together for both performance prediction and material optimization. This is the Final Report for the ICME 3GAHSS project, which achieved the fol-lowing objectives: 1) Developed a 3GAHSS ICME model, which includes atomistic, crystal plasticity, state variable and forming models. The 3GAHSS model was implemented in commercially available LS-DYNA and a user guide was developed to facilitate use of the model. 2) Developed and produced two 3GAHSS alloys using two different chemistries and manufacturing processes, for use in calibrating and validating the 3GAHSS ICME Model. 3) Optimized the design of an automotive subassembly by substituting 3GAHSS for AHSS yielding a design that met or exceeded all baseline performance requirements with a 30% mass savings. A technical cost model was also developed to estimate the cost per pound of weight saved when substituting 3GAHSS for AHSS. The project demonstrated the potential for 3GAHSS to achieve up to 30% weight savings in an automotive structure at a cost penalty of up to $0.32 to $1.26 per pound of weight saved. The 3GAHSS ICME Model enables the user to design 3GAHSS to desired mechanical properties in terms of strength and ductility.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Technical Report

MEST has developed Materials Navigator, a machine-learning software tool, to extract/combine data from disparate sources of materials information, which can be used to make suggestions for new directions of search and discovery of materials. The goal is to create a flexible software which can help materials science researchers quickly focus on a small group of promising materials and conduct fewer and less expensive experiments for maximum impact. Materials domains of interest for the Materials Navigator include solid state electrolytes for batteries, materials for fuel cells, photovoltaics, caloric cooling materials, and permanent magnets. Our solution is useful to materials researchers in academics and industry. To date, the MEST team has already developed a prototype of the Materials Navigator, which can be used to visualize a large number of materials compounds in their “descriptor space” where materials properties are encoded in machine learning based quantities. We have used Materials Navigator to make a list of potential new materials for batteries. It has also led to the experimental discovery of a new tantalum oxide superconductor.

36 MATERIALS SCIENCE↗

NASA NTRS2001

A Novel Approach for Reducing Rotor Tip-Clearance Induced Noise in Turbofan Engines

Rotor tip-clearance induced noise, both in the form of rotor self noise and rotor-stator interaction noise , constitutes a significant component of total fan noise. Innovative yet cost effective techniques to suppress rotor-generated noise are, therefore, of foremost importance for improving the noise signature of turbofan engines. To that end, the feasibility of a passive porous treatment strategy to positively modify the tip-clearance flow field is addressed. The present study is focused on accurate viscous flow calculations of the baseline and the treated rotor flow fields. Detailed comparison between the computed baseline solution and experimental measurements shows excellent agreement. Tip-vortex structure, trajectory, strength, and other relevant aerodynamic quantities are extracted from the computed database. Extensive comparison between the untreated and treated tip-clearance flow fields is performed. The effectiveness of the porous treatment for altering the rotor-tip vortex flow field in general and reducing the intensity of the tip vortex, in particular, is demonstrated. In addition, the simulated flow field for the treated tip clearly shows that substantial reduction in the intensity of both the shear layer roll-up and boundary layer separation on the wall is achieved.

Khorrami, Mehdi R.↗

NASA NTRS2001

HZETRN: neutron and proton production in quasi-elastic scattering of GCR heavy-ions

The development of transport models for radiation shielding design and evaluation has provided a series of deterministic computer codes that describe galactic cosmic radiation (GCR), solar particle events, and experimental beams at particle accelerators. These codes continue to be modified to accommodate new theory and improvements to the particle interaction database (Cucinotta et al., 1994, NASA Technical Paper 3472, US Government Printing Office, Washington DC). The solution employed by the heavy-ion transport code HZETRN was derived with the assumption that nuclear fragments are emitted with the same velocity as the incident ion through velocity conserving nuclear interactions. This paper presents a version of the HZETRN transport code that provides a more realistic distribution of the energy of protons and neutrons emitted from GCR interactions in shields. This study shows that the expected GCR dose equivalent is lower than previously calculated for water shields that are less than 110 g cm-2 thick. Calculations of neutron energy spectra in low Earth orbit indicate substantial contributions from relativistic neutrons. c2001 Elsevier Science Ltd. All rights reseved.

NASA Center LaRC↗

NASA NTRS2001

Space Debris Modeling at NASA

Since the Second European Conference on Space Debris in 1997, the Orbital Debris Program Office at the NASA Johnson Space Center has undertaken a major effort to update and improve the principal software tools employed to model the space debris environment and to evaluate mission risks. NASA's orbital debris engineering model, ORDEM, represents the current and near-term Earth orbital debris population from the largest spacecraft to the smallest debris in a manner which permits spacecraft engineers and experimenters to estimate the frequency and velocity with which a satellite may be struck by debris of different sizes. Using expanded databases and a new program design, ORDEM2000 provides a more accurate environment definition combined with a much broader array of output products in comparison with its predecessor, ORDEM96. Studies of the potential long-term space debris environment are now conducted with EVOLVE 4.0, which incorporates significant advances in debris characterization and breakup modeling. An adjunct to EVOLVE 4.0, GEO EVOLVE has been created to examine debris issues near the geosynchronous orbital regime. In support of NASA Safety Standard 1740.14, which establishes debris mitigation guidelines for all NASA space programs, a set of evaluation tools called the Debris Assessment Software (DAS) is specifically designed for program offices to determine whether they are in compliance with NASA debris mitigation guidelines. DAS 1.5 has recently been released with improved WINDOWS compatibility and graphics functions. DAS 2.0 will incorporate guideline changes in a forthcoming revision to NASA Safety Standard 1740.14. Whereas DAS contains a simplified model to calculate possible risks associated with satellite reentries, NASA's higher fidelity Object Reentry Survival Analysis Tool (ORSAT) has been upgraded to Version 5.0. With the growing awareness of the potential risks posed by uncontrolled satellite reentries to people and property on Earth, the application of both DAS and ORSAT has increased markedly in the past two years.

Johnson, Nicholas L.↗