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DOE OSTI2023

Status of ORNL TSL evaluations [Slides]

This lecture provides details on the status of ORNL TSL evaluations. Main sections include modeling of concrete, updates of polyethylene evaluation, and initial transmission measurements at Oak Ridge National Labatory (ORNL). The presentation Conclusions show that literature review and initial modeling of concrete components have been performed. INS and transmission measurements of concrete and hydrated cement have been also planned. Additionally, A new TSL library for Polyethylene was created and submitted to NNDC and development for a new transmission capability at ORNL is underway.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Development of Transmission Measurements Capability at VISION Spectrometer [Slides]

This presentation covers the development of transmission measurements capability at VISION Spectrometer. Main takeaways include that INS and transmission measurements are and should be the most significant part of TSL validation, as they are the fundamental quantities used by Monte Carlo neutronics codes. Additionally, the development of transmission capability at VISION instrument has commenced. Promising first results have been obtained with a big impact by the use of the collimators. Finally, Areas of improvement have been identified and new measurements are planned for June.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Universality of Collective Density Fluctuations in Liquids at and away from Equilibrium – An Integrated Neutron Scattering, Theoretical, and Computational Study (Final Technical Report)

Liquids, ubiquitous on earth, are prototypical disordered condensed matter. As the mediate phase between non-structured gases and ordered solids, liquids p ossess intriguing complexities that are absent on either extreme counter phase, especially when they are driven away from equilibrium. Despite decades of studies, the physics of liquids still keeps surprising us and challenges our understanding of condensed matter, emergent phenomena, and complex systems. Among the many interesting properties, the nature of collective dynamics in liquids remains elusive because of both the presence of strong interactions and the absence of translational invariance. This project studied the universal features of collective density fluctuations (or collective modes), which include both phonon-like excitations and collective relaxations, in the Q-dependent generalized hydrodynamic regime in liquids and liquid-like matter both at and away from equilibrium. We performed systematic studies of the fast collective dynamics (including both phonon-like excitations and collective relaxations) of four classes of liquids characterized by different fragilities and interactions using synergistically integrated coherent neutron scattering experiments (Inelastic Neutron Scattering (INS), Quasi-Elastic Neutron Scattering (QENS), and Neutron Spin Echo (NSE)), a ViscoElastic Hydrodynamics theory we have been developing, andMolecular Dynamics (MD) simulations and our analysis package LiquidLib. The transformative knowledge of the collective dynamics in liquids is important to understand and ultimately control the transport of mass, energy, and charge in liquids, both at and away from thermal equilibrium, which may will likely impact a wide range of disciplines.

36 MATERIALS SCIENCE↗

DOE OSTI2024

ORNL Peer Review Summary and Recommendations for: Advanced Reactor Designs Security Analysis, Risk, and Recommendations: Risks, Consequences, and Possible Design Mitigation Approaches Associated with Select Advanced Reactors Study

The purpose of this document is to provide a summary of the peer review conducted for the "Advanced Reactor Designs Security Analysis, Risk, and Recommendations: Risks, Consequences, and Possible Design Mitigation Approaches Associated with Select Advanced Reactors" study prepared by researchers at Idaho National Laboratory (INL), Argonne National Laboratory (ANL), and Oak Ridge National Laboratory (ORNL). The National Nuclear Security Administration (NNSA) International Nuclear Security (INS) program team requested that ORNL perform a peer review of the study report prior to publication as a final peer check before distributing the report to a broader audience.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Predicting Thermoset Resin Cure Kinetics for Composite Processing

Predicting a material’s thermal properties is not only useful for designing parts but also for defining processing parameters. This is especially applicable to wet-filament winding operations and the production of composite parts using thermoset res ins. For these, the formation of cross-linking bonds is affected by time and temperature, but the degree of cross-linking can be modeled using phenomenological methods. In the current study, the Kissinger and Flynn/Wall/Ozawa methods were both used to calculate kinetic parameters and produced values that were in agreement with each other. The kinetic parameters activation energy ( E a ) and pre-exponential factor (𝐴) calculated from exothermic peak data increased between an epoxy and resole phenol resin system, with a cyanate ester having the highest. The successful application of both methods suggests applicability to future studies for developing cure recipes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Strategic National Level Exercises Program White Paper - Draft

The general objective of this white paper is to share lessons learned and provide interdisciplinary recommendations on how to use NLE to evaluate, assess and improve national nuclear security regimes. The specific objectives of this white paper are: — To describe the type of exercises, benefits and requirements — To outline the different capacity areas and capability performance levels — To provide concrete and actionable recommendations to INS’s partners on how to use NLE to improve national nuclear security regimes.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2025

Capability Building Progression of an Insider Threat Mitigation Program at an International Nuclear Power Plant (Rev. 1)

With threats to nuclear facilities continuously evolving, the development and implementation of insider threat mitigation programs (ITMPs) are increasingly important. The Office of International Nuclear Security (INS) within the U.S. Department of Energy’s National Nuclear Security Administration (DOE/NNSA’s) developed Capability Building Progression of an Insider Threat Mitigation Program at an International Nuclear Power Plant to assist newcomers and existing nuclear power plant (NPP) operators in addressing insider threats and establishing effective response measures for insider activities.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2023

Establishment of a genome editing tool using CRISPR-Cas9 ribonucleoprotein complexes in the non-model plant pathogen Sphaerulina musiva

CRISPR-Cas9 is a versatile genome editing system widely used since 2013 to introduce site-specific modifications into the genomes of model and non-model species. This technology is used in various applications, from gene knock-outs, knock-ins, and over-expressions to more precise changes, such as the introduction of nucleotides at a targeted locus. CRISPR-Cas9 has been demonstrated to be easy to establish in new species and highly efficient and specific compared to previous gene editing strategies such as Zinc finger nucleases and transcription activator-like effector nucleases. Grand challenges for emerging CRISPR-Cas9 tools in filamentous fungi are developing efficient transformation methods for non-model organisms. In this paper, we have leveraged the establishment of CRISPR-Cas9 genome editing tool that relies on Cas9/sgRNA ribonucleoprotein complexes (RNPs) in the model species Trichoderma reesei and developed the first protocol to efficiently transform the non-model species, Sphaerulina musiva. This fungal pathogen constitutes a real threat to the genus Populus, a foundational bioenergy crop used for biofuel production. Herein, we highlight the general considerations to design sgRNAs and their computational validation. We also describe the use of isolated protoplasts to deliver the CRISPR-Cas9 RNP components in both species and the screening for targeted genome editing events. The development of engineering tools in S. musiva can be used for studying genes involved in diverse processes such as secondary metabolism, establishment, and pathogenicity, among many others, but also for developing genetic mitigation approaches. The approach described here provides guidance for potential development of transformation systems in other non-model spore-bearing ascomycetes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

The use of a benign fast-growing cyanobacterial species to control microcystin synthesis from Microcystis aeruginosa

Introduction Microcystis aeruginosa(M. aeruginosa), one of the most abundant blue-green algae in aquatic environments, produces microcystin by causing harmful algal blooms (HABs). This study investigated the combined effects of nutrients and competition among cyanobacterial subpopulations on the synthesis of microcystin-LR. Methods Under varying nitrogen and phosphorus concentrations, cyanobacterial coculture, and the presence of algicidal DCMU, the growth was monitored by optical density analysis or microscopic counting, and the microcystin production was analyzed using high-performance liquid chromatography-UV. Furthermore, growth and toxin production were predicted using a kinetic model. Results and discussion First, coculture with the fast-growing cyanobacteriumSynechococcus elongatusUTEX 2973 (S. elongatus) reducedM. aeruginosabiomass and microcystin production at 30°C. Under high nitrogen and low phosphorus conditions,S. elongatuswas most effective, limitingM. aeruginosagrowth and toxin synthesis by up to 94.7% and 92.4%, respectively. Second, this biological strategy became less effective at 23°C, whereS. elongatusgrew more slowly. Third, the photosynthesis inhibitor DCMU (3-(3,4-dichlorophenyl)-1,1-dimethylurea) inhibitedM. aeruginosagrowth (at 0.1 mg/L) and microcystin production (at 0.02 mg/L). DCMU was also effective in controlling microcystin production inS. elongatus–M. aeruginosacocultures. Based on the experimental results, a multi-substrate, multi-species kinetic model was built to describe coculture growth and population interactions. Conclusion Microcystin from representative toxin-producingM. aeruginosacan be controlled by coculturing fast-growing benign cyanobacteria, which can be made even more efficient if appropriate algicide is applied. This study improved the understanding of the biological control of microcystin production under complex environmental conditions.

Microbiology↗

DOE OSTI2022

Pandemic, War, and Global Energy Transitions

The COVID-19 pandemic and Russia’s war on Ukraine have impacted the global economy, including the energy sector. The pandemic caused drastic fluctuations in energy demand, oil price shocks, disruptions in energy supply chains, and hampered energy investments, while the war left the world with energy price hikes and energy security challenges. The long-term impacts of these crises on low-carbon energy transitions and mitigation of climate change are still uncertain but are slowly emerging. This paper analyzes the impacts throughout the energy system, including upstream fuel supply, renewable energy investments, demand for energy services, and implications for energy equity, by reviewing recent studies and consulting experts in the field. We find that both crises initially appeared as opportunities for low-carbon energy transitions: the pandemic by showing the extent of lifestyle and behavioral change in a short period and the role of science-based policy advice, and the war by highlighting the need for greater energy diversification and reliance on local, renewable energy sources. However, the early evidence suggests that policymaking worldwide is focused on short-term, seemingly quicker solutions, such as supporting the incumbent energy industry in the post-pandemic era to save the economy and looking for new fossil fuel supply routes for enhancing energy security following the war. As such, the fossil fuel industry may emerge even stronger after these energy crises creating new lock-ins. This implies that the public sentiment against dependency on fossil fuels may end as a lost opportunity to translate into actions toward climate-friendly energy transitions, without ambitious plans for phasing out such fuels altogether. We propose policy recommendations to overcome these challenges toward achieving resilient and sustainable energy systems, mostly driven by energy services.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Introducing the DREAMS Project: DaRk mattEr and Astrophysics with Machine Learning and Simulations

We introduce the DaRk mattEr and Astrophysics with Machine learning and Simulations (DREAMS) project, an innovative approach to understanding the astrophysical implications of alternative dark matter (DM) models and their effects on galaxy formation and evolution. The DREAMS project will ultimately comprise thousands of cosmological hydrodynamic simulations that simultaneously vary over DM physics, astrophysics, and cosmology in modeling a range of systems—from galaxy clusters to ultra-faint satellites. Such extensive simulation suites can provide adequate training sets for machine-learning-based analyses. This paper introduces two new cosmological hydrodynamical suites of warm dark matter (WDM), each comprising 1024 simulations generated using the arepo code. One suite consists of uniform-box simulations covering a ${(25\,{h}^{-1}\,{\rm{Mpc}})}^{3}$ volume, while the other consists of Milky Way zoom-ins with sufficient resolution to capture the properties of classical satellites. For each simulation, the WDM particle mass is varied along with the initial density field and several parameters controlling the strength of baryonic feedback within the IllustrisTNG model. We provide two examples, separately utilizing emulators and convolutional neural networks, to demonstrate how such simulation suites can be used to disentangle the effects of DM and baryonic physics on galactic properties. The DREAMS project can be extended further to include different DM models, galaxy formation physics, and astrophysical targets. In this way, it will provide an unparalleled opportunity to characterize uncertainties on predictions for small-scale observables, leading to robust predictions for testing the particle physics nature of DM on these scales.

cosmological parameters↗

DOE OSTI2024

Structural and dynamic changes in P-Rex1 upon activation by PIP 3 and inhibition by IP 4

PIP 3 -dependent Rac exchanger 1 (P-Rex1) is abundantly expressed in neutrophils and plays central roles in chemotaxis and cancer metastasis by serving as a guanine-nucleotide exchange factor (GEF) for Rac. The enzyme is synergistically activated by PIP 3 and heterotrimeric Gβγ subunits, but mechanistic details remain poorly understood. While investigating the regulation of P-Rex1 by PIP 3 , we discovered that Ins(1,3,4,5)P 4 (IP 4 ) inhibits P-Rex1 activity and induces large decreases in backbone dynamics in diverse regions of the protein. Cryo-electron microscopy analysis of the P-Rex1·IP 4 complex revealed a conformation wherein the pleckstrin homology (PH) domain occludes the active site of the Dbl homology (DH) domain. This configuration is stabilized by interactions between the first DEP domain (DEP1) and the DH domain and between the PH domain and a 4-helix bundle (4HB) subdomain that extends from the C-terminal domain of P-Rex1. Disruption of the DH–DEP1 interface in a DH/PH-DEP1 fragment enhanced activity and led to a more extended conformation in solution, whereas mutations that constrain the occluded conformation led to decreased GEF activity. Variants of full-length P-Rex1 in which the DH–DEP1 and PH–4HB interfaces were disturbed exhibited enhanced activity during chemokineinduced cell migration, confirming that the observed structure represents the autoinhibited state in living cells. Interactions with PIP 3 -containing liposomes led to disruption of these interfaces and increased dynamics protein-wide. Our results further suggest that inositol phosphates such as IP 4 help to inhibit basal P-Rex1 activity in neutrophils, similar to their inhibitory effects on phosphatidylinositol-3-kinase.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Jitter tracking anti-spoofing algorithm

A system and method to distinguish spoofing signals from true GNSS signals is disclosed. One aspect of the present invention combines measuring GNSS carrier signals with measuring jitter in a vehicle's position via a low-cost inertial measurement unit (IMU) to distinguish spoofing signals from true GNSS signals. The present invention employs natural and/or artificial jitter of a vehicle, that, when combined with a tightly coupled inertial navigation system (INS), allows the receiver to distinguish the spoofing GNSS signal from the true GNSS signal. This spoofer survivability algorithm may be implemented, for example, in the software of a GNSS (or GPS) navigation system.

Brashar, Connor↗

DOE OSTI2023

Advancements in Validation of TSLs through Inelastic Neutron Scattering and Transmission Measurements [Abstract]

Historically, the free gas approximation has been used to treat the thermal scattering of neutrons with energies below a few electron-volts (eV) in unevaluated materials. However, this method inadequately reproduces neutron scattering at these energies. Until recently, only a limited number of materials had available thermal scattering law (TSL) files/libraries in the ENDF nuclear data libraries in this energy range. With advancements in atomistic modeling techniques, such as molecular dynamics, ab-initio molecular dynamics, and density functional theory, TSL libraries have become available for many more materials. This is particularly relevant due to the rising interest in several advanced reactor systems that require novel moderator and reflector materials. While quasi-integral and integral benchmarks have been designed to validate historically important moderator materials (such as light water and polyethylene), there is currently a lack of standard validation methods for TSLs, especially when multiple conflicting TSLs exist. To address this issue, the Oak Ridge National Lab Nuclear Data group has been working on utilizing inelastic neutron scattering (INS) measurements combined with transmission (i.e., total cross section) measurements to evaluate and validate TSLs for different materials. We plan to demonstrate how this method has worked on materials such as polyethylene, lucite, and polystyrene. In addition, we will compare the newly created libraries to ENDF libraries for these materials and explain why integral benchmarks should not be used for validation when multiple TSLs exist.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Neutron Scattering (NS) Spectroscopy

A wide range of advanced experimental methods has been used in catalysis science to understand chemical transformations at molecular level. Among these, neutron scattering not only gives catalytic information that is highly complementary to other microscopic scattering techniques such as electrons (microscopy and diffraction) and photons from visible light to synchrotron X-rays but also often provides unique insights into catalysis. This chapter aims to provide a general overview of neutron scattering and its applications for heterogeneous catalysis, emphasizing chemistry at the gas/solid interface. It starts with an introduction to the theory of neutron scattering, with pros and cons for catalyst research, followed by a description of three main neutron scattering techniques: neutron diffraction (ND), inelastic neutron spectroscopy (INS), and quasi-elastic neutron scattering (QENS). It includes recent applications in each technique and then a short introduction of other neutron techniques that are less frequently used in the catalysis field. It ends with a summary and a future outlook.

Braatz, Jisue↗

DOE OSTI2025

Xenith Scalable Security Economics

These slides present a high level overview of an ongoing project sponsored by NNSA. The project is focused on economic analysis of physical security design of micro reactors. The slides will be presented to NNSA's office of International Nuclear Security (INS) at a program update meeting on May 28th, 2025.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗

DOE OSTI2020

Activation and surface reactions of CO and H 2 on ZnO powders and nanoplates under CO hydrogenation reaction conditions

Here, activation and surface reactions of CO and H 2 on ZnO powders and nanoplates under CO hydrogenation reaction conditions were (quasi) in situ studied using temperature programmed surface reaction spectra, diffuse reflectance Fourier transform infrared spectroscopy, inelastic neutron scattering spectroscopy and electron paramagnetic resonance. CO undergoes disproportion reaction to produce gaseous CO 2 and surface carbon adatoms, and adsorbs to form surface formate species. H 2 adsorption forms dominant irreversibly-adsorbed surface hydroxyl groups and interstitial H species and very minor surface Zn-H species. Surface formate species and hydroxyl groups react to produce CO 2 and H 2 , while surface carbon adatoms are hydrogenated by surface Zn-H species sequentially to produce CH(a), CH 2 (a), CH 3 (a) and eventually gaseous CH 4 . The ZnO nanoplates, exposing a higher fraction of Zn-ZnO(0001) and O-ZnO(000–1) polar facets, are more active than the ZnO powders to catalyze CO hydrogenation to CH 4 . These results provide fundamental understanding of the reaction mechanisms and structural effects of CO hydrogenation reaction catalyzed by ZnO-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A standardized quantitative analysis strategy for stable isotope probing metagenomics

ABSTRACT Stable isotope probing (SIP) facilitates culture-independent identification of active microbial populations within complex ecosystems through isotopic enrichment of nucleic acids. Many DNA-SIP studies rely on 16S rRNA gene sequences to identify active taxa, but connecting these sequences to specific bacterial genomes is often challenging. Here, we describe a standardized laboratory and analysis framework to quantify isotopic enrichment on a per-genome basis using shotgun metagenomics instead of 16S rRNA gene sequencing. To develop this framework, we explored various sample processing and analysis approaches using a designed microbiome where the identity of labeled genomes and their level of isotopic enrichment were experimentally controlled. With this ground truth dataset, we empirically assessed the accuracy of different analytical models for identifying active taxa and examined how sequencing depth impacts the detection of isotopically labeled genomes. We also demonstrate that using synthetic DNA internal standards to measure absolute genome abundances in SIP density fractions improves estimates of isotopic enrichment. In addition, our study illustrates the utility of internal standards to reveal anomalies in sample handling that could negatively impact SIP metagenomic analyses if left undetected. Finally, we present SIPmg , an R package to facilitate the estimation of absolute abundances and perform statistical analyses for identifying labeled genomes within SIP metagenomic data. This experimentally validated analysis framework strengthens the foundation of DNA-SIP metagenomics as a tool for accurately measuring the in situ activity of environmental microbial populations and assessing their genomic potential. IMPORTANCE Answering the questions, “who is eating what?” and “who is active?” within complex microbial communities is paramount for our ability to model, predict, and modulate microbiomes for improved human and planetary health. These questions can be pursued using stable isotope probing to track the incorporation of labeled compounds into cellular DNA during microbial growth. However, with traditional stable isotope methods, it is challenging to establish links between an active microorganism’s taxonomic identity and genome composition while providing quantitative estimates of the microorganism’s isotope incorporation rate. Here, we report an experimental and analytical workflow that lays the foundation for improved detection of metabolically active microorganisms and better quantitative estimates of genome-resolved isotope incorporation, which can be used to further refine ecosystem-scale models for carbon and nutrient fluxes within microbiomes.

54 ENVIRONMENTAL SCIENCES↗