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DOE OSTI2016

Theoretical Advanced Study Institute: 2014

The Theoretical Advanced Study Institute (TASI) was held at the University of Colorado, Boulder, during June 2-27, 2014. The topic was "Journeys through the Precision Frontier: Amplitudes for Colliders." The organizers were Professors Lance Dixon (SLAC) and Frank Petriello (Northwestern and Argonne). There were fifty-one students. Nineteen lecturers gave sixty seventy-five minute lectures. A Proceedings was published. This TASI was unique for its large emphasis on methods for calculating amplitudes. This was embedded in a program describing recent theoretical and phenomenological developments in particle physics. Topics included introductions to the Standard Model, to QCD (both in a collider context and on the lattice), effective field theories, Higgs physics, neutrino interactions, an introduction to experimental techniques, and cosmology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Sample EP Flow Analysis of Severely Damaged Networks

These are slides for a presentation at the working group meeting of the WESC SREMP Software Product Integration Team on sample EP flow analysis of severely damaged networks. The following topics are covered: ERCOT EP Transmission Model; Zoomed in to Houston and Overlaying StreetAtlas; EMPACT Solve/Dispatch/Shedding Options; QACS BaseCase Power Flow Solution; 3 Substation Contingency; Gen. & Load/100 Optimal Dispatch; Dispatch Results; Shed Load for Low V; Network Damage Summary; Estimated Service Areas (Potential); Estimated Outage Areas (potential).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

ERL Timing and optimized CBETA models

This project develops a method of finding instrument settings that minimize the power load on accelerating radio-frequency (RF) cavities in an energy recovery linac (ERL). A general symmetry theory, which has been developed in detail and was previously tested in simple ERL models, will be used to optimize more detailed models of the Cor nell Brookhaven ERL Test Accelerator (CBETA). CBETA specifications are detailed in Fig. 1. Due to the high overlap with previous work, this report briefly summarizes the relevant outcomes of older ERL symmetry models; however, the reader is encouraged to consult for a more comprehensive coverage of these topics. This report will focus primarily on extensions of symmetry modeling toward more complex systems, including multi particle beams or CBETA-specific cavity tracking.

43 PARTICLE ACCELERATORS↗

DOE OSTI2019

Directly probing spin fluctuations in quantum spin liquids with X-ray Free Electron Lasers

Quantum Spin Liquids (QSLs) represent a class of Quantum Magnets where the ground state is understood to be a non-trivial superposition of many states, connected by local spin fluctuations. This complex entanglement, which is the defining feature of a QSL phase, does not couple directly to experimental probes, making the detection of candidate QSL materials difficult. With this proposal we intended to test the following hypothesis: “Is it possible to directly couple to the quantum spin fluctuations typical of QSLs by combining standard spectroscopic techniques with the high temporal resolution of X-ray Free Electron Lasers (XFELs)?” This argument relied on the simple observation that quantum spin fluctuations belong to the same femtosecond time scale typical of XFEL pulses. At the end of the project, this question remains unanswered. However, our work as helped shed some light on the effect of impurities on the theoretical stability of QSL phases in a special class of materials described by the so-called Transverse Field Ising Model on the pyrochlore lattice. This topic is of great relevance to the community today, given that any experiment must deal with the ever-present deviations of each sample from its ideal atomic composition and crystalline structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Decommissioning, Dismantling and Disarming: a Unique Information Showroom Inside the G2 Reactor at Marcoule Centre (France) - 12068

The paper aims at presenting the new information showroom called 'Escom G2' (for 'Espace Communication') inaugurated by the French Atomic Energy and Alternative Energies Commission (CEA) in spring 2011. This showroom is settled directly inside the main building of the G2 nuclear reactor: a facility formerly dedicated to weapon-grade plutonium production since the late 1950's at the Marcoule nuclear centre, in south of France. After its shutdown, and reprocessing of the last spent fuels, a first dismantling step was successfully completed from 1986 to 1996. Unique in France and in Europe, Escom G2 is focused on France dismantling expertise and its action for disarmament. This showroom comprises of a 300-square meters permanent exhibition, organized around four themes: France strategy for disarmament, decommissioning and dismantling technical aspects, uranium and plutonium production cycles. Each of these topics is illustrated with posters, photos, models and technical pieces from the dismantled plants. It is now used to present France's action in disarmament to highly ranked audiences such as: state representatives, diplomats, journalists... The paper explains the background story of this original project. As a matter of fact, in 1996 France was the first nuclear state to decide to shut down and dismantle its fissile material production facilities for nuclear weapons. First, the paper presents the history of the G2 reactor in the early ages of Marcoule site, its operating highlights as well as its main dismantling operations, are presented. In Marcoule, where the three industrial-scale reactors G1, G2 and G3 used to be operated for plutonium production (to be then reprocessed in the nearby UP1 plant), the initial dismantling phase has now been completed (in 1980's for G1 and in 1996 for G2 and G3). The second phase, aimed at completely dismantling these three reactors, will restart in 2020, and is directly linked to the opening of a future national storage facility for irradiated graphite waste. Then, the paper recalls communication events and official visits hosted in Pierrelatte and Marcoule, following a formal invitation from the French President Mr. Nicolas Sarkozy. These visits, which were organized in order to illustrate the irreversibility of these dismantling operations, allowed visitors to discovers places that used to be former highly classified areas. Three official visits were organized in 2008 and 2009 for representatives of the Conference on Disarmament Member States, non-governmental experts and journalists. All participants visited the dismantled uranium enrichment plant in Pierrelatte, the G2 reactor and the UP1 plant in Marcoule. The visits were successful and visitors were especially impressed by the G2 reactor and its massive industrial architecture, symbolic of the early ages of nuclear history. In late 2010, this feedback convinced CEA Military Application Directorate (CEA DAM) that a permanent showroom could be installed inside the reactor, making it possible to preserve the cultural value of this historical landmark, and to continue its ongoing effort of communication and outreach. The paper explains the design of this concept: the museography project with a professional designer, the communication material conception and the features of such an original place. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

CMIP7 Data Request: atmosphere priorities and opportunities

This paper presents a comprehensive overview of the Coupled Model Intercomparison Project Phase 7 (CMIP7) request for data unlocking key research avenues in atmospheric science and provides justification for the resources needed to produce this data. Topics within the CMIP7 Atmosphere Theme centre around processes and feedbacks in atmospheric science such as clouds, aerosols and atmospheric chemistry, atmospheric circulation, temperature variability and extremes, radiative forcings, and Earth system model evaluation. These topics are summarised in this paper as scientific “opportunities” which will be realised through CMIP7 experiments and Earth system model outputs. These opportunities were submitted by a thematic group of atmospheric science community representatives combined with an extended consultation process. The production of these variables will close key gaps and uncertainties identified during previous rounds of CMIP, and will be broadly used by scientific, policy, governmental, industry, and other communities that rely on climate model projections for research and decision making, including supporting the 7th Intergovernmental Panel on Climate Change Assessment Report (AR7). As an author group, we also reflect on the process used to collate this data request and make recommendations to future CMIP governance on implementing a consultation on this scale in the future.

58 GEOSCIENCES↗

DOE OSTI2022

Progress in the development and understanding of a high poloidal-beta tokamak operating scenario for an attractive fusion pilot plant

Abstract The high poloidal-beta ( $$\beta _{\textrm{P}}$$ β P ) regime was first proposed as a high bootstrap current scenario for a steady-state fusion pilot plant (FPP) in the 1990s (Kikuchi in Nucl Fusion 30:265, 1990). Since then, there have been many theoretical, modeling, and experimental research activities on this topic. A joint DIII-D/EAST research team began exploring the high- $$\beta _{\textrm{P}}$$ β P regime in 2013, focusing on addressing the needs of attractive FPP design by taking advantage of the extensive diagnostic set and sophisticated plasma control system on DIII-D and the well-developed integrated modeling capability at General Atomics. The ultimate goal is to demonstrate such a scenario on EAST with truly long pulse and metal wall compatibility. This paper summarizes the highlights of the research results on DIII-D by the joint team in the past decade. Experimental evidence and modeling analysis show the high- $$\beta _{\textrm{P}}$$ β P scenario has great advantages in addressing key needs for an attractive FPP design, such as high-energy confinement quality at low rotation, excellent core-edge integration, high line-averaged density above the Greenwald limit, low disruption risk, and high bootstrap current fraction for steady-state operation. This provides a relatively safe and economical option to base an FPP design on that will lead to commercial fusion energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Optimization-Based Formulations for Short-Circuit Studies with Inverter-Interfaced Generation in PowerModelsProtection.jl

Protecting inverter-interfaced microgrids is challenging as conventional time-overcurrent protection becomes unusable due to the lack of fault current. There is a great need for novel protective relaying methods that enable the application of protection coordination on microgrids, thereby allowing for microgrids with larger areas and numbers of loads while not compromising reliable power delivery. Tools for modeling and analyzing such microgrids under fault conditions are necessary in order to help design such protective relaying and operate microgrids in a configuration that can be protected, though there is currently a lack of tools applicable to inverter-interfaced microgrids. This paper introduces the concept of applying an optimization problem formulation to the topic of inverter-interfaced microgrid fault modeling, and discusses how it can be employed both for simulating short-circuits and as a set of constraints for optimal microgrid operation to ensure protective device coordination.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Development of MCNP Training Modules for Safeguards Practitioners [Abstract]

The Monte-Carlo N-Particle (MCNP) software developed at LANL is the most widely used neutron transport code in the world. It is an essential tool for a variety of applications including detector development and design, nuclear fuel burnup simulation, criticality safety, and nondestructive assay system optimization. For this reason, it is indispensable within the safeguards and materials control & accountability (MC&A) communities. Multiple MCNP training courses have been created and taught over the last several decades by the MCNP development team at LANL, however there are no existing courses that cover specialized topics considered fundamental to NDA and safeguards models. To fill this gap, the MCNP team and Safeguards Science and Technology group at LANL have co-created a set of training modules customized to meet the specialized needs of the safeguards and MC&A communities. The basic modules cover concepts such as NDA system optimization, He-specific and other capture tallies, and tools for improved theoretical understanding. An advanced module was also created to cover topics including variance reduction for active interrogation simulations, use of the LANL MCNPTools post-processor, PTRAC (particle tracking) and list-mode data simulations, and fuel burnup simulations. The training modules teach to the latest and most state-of-the-art MCNP features and tools released by the development team at LANL and are intended to be taught jointly by the developers and safeguards experts. Ultimately, we hope that creation of these modules will serve to capture and convey the safeguards modeling and MCNP expertise at LANL, and that we will be able to share the modules more broadly with the MC&A and safeguards communities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Special Topic on High Performance Computing in Chemical Physics

Computational modeling and simulation have become indispensable scientific tools in virtually all areas of chemical, biomolecular, and materials systems research. Computation can provide unique and detailed atomic level information that is difficult or impossible to obtain through analytical theories and experimental investigations. In addition, recent advances in micro-electronics have resulted in computer architectures with unprecedented computational capabilities, from the largest supercomputers to common desktop computers. In conclusion, combined with the development of new computational domain science methodologies and novel programming models and techniques, this has resulted in modeling and simulation resources capable of providing results at or better than experimental chemical accuracy and for systems in increasingly realistic chemical environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Physics-based modeling and data analytics [Slides]

This presentation contains a summary of ongoing work within the physics-based modeling and data analytics work package within the Nuclear Materials Discovery and Qualification initiative (NMDQi). Topics include work on MOOSE-based crystal plasticity, molecular dynamics modeling of recombination in metals and alloys, the MOOSE Stochastic Tools Module, and machine learning and atomistic modeling to predict thermo-kinetic properties of nuclear structural materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Tevatron greatest hits

The Tevatron collider led the World energy frontier program in particle physics during the late 20th and early 21st centuries. During this exciting period the standard model of particle physics was in its final stages of development and the search for physics beyond the standard model became one of the main research topics. In this review article we summarize the design and performance of the Tevatron collider and its two detectors, CDF and D0, as well as their evolution. Here, highlights of the Tevatron scientific results are provided, including the discovery of the top quark and measurements of its properties, studies and discoveries of the particles containing heavy quarks, precision studies of the strong and electroweak forces, searches for beyond the standard model particles and interactions, as well as the hunt for the Higgs boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Shift Happens: Building Robust AI Models with Domain Adaptation

Artificial Intelligence (AI) is revolutionizing physics research—from probing the large-scale structure of the Universe to modeling subatomic interactions and fundamental forces. Yet, a major challenge persists: AI models trained on simulations or old experiment / astronomical survey often perform poorly when applied to new data—exposing issues of dataset (domain) shift, model robustness, and uncertainty in predictions. This summer school session will introduce students to common challenges in applying AI across domains and present solutions based on domain adaptation—a set of techniques designed to improve model generalization under domain shift. We will cover foundational ideas, practical strategies, and current research frontiers in this area. Through examples in astrophysics, we'll explore how domain adaptation can help bridge the gap between synthetic and real-world data, improve trust in model outputs, and advance scientific discovery. The concepts discussed are broadly applicable across physics and other scientific disciplines, making this a valuable topic for anyone interested in building robust, transferable AI models for science.

Ciprijanovic, A. [Fermilab] (ORCID:000000031281719↗

DOE OSTI2012

Performance Assessment Assistance Activities in the DOE Complex - 12325

The United States Department of Energy Office of Environmental Management (DOE-EM) has established a Performance Assessment Community of Practice (PA CoP) to foster the sharing of information among performance assessment (PA) and risk assessment practitioners, regulators and oversight personnel. The general intent is to contribute to continuous improvement in the consistency, technical adequacy and quality of implementation of PAs and risk assessments around the DOE Complex. The PA CoP activities have involved commercial disposal facilities and international participants to provide a global perspective. The PA CoP has also sponsored annual technical exchanges as a means to foster improved communication and to share lessons learned from on-going modelling activities. The PA CoP encourages activities to provide programmatic and technical assistance in the form of sharing experience and lessons learned with practitioners during the development of PAs and risk assessments. This assistance complements DOE-EM reviews through the Low-Level Waste Disposal Facility Federal Review Group (LFRG) that are conducted after modelling efforts are completed. Such up-front assistance is providing additional value in terms of improving consistency and sharing of information. There has been a substantial increase in the amount of assistance being provided. The assistance has been well received by practitioners and regulators that have been involved. The paper highlights assistance and sharing of information that has been conducted in the last two years to support activities underway in support of proposed disposal facilities at Paducah, Portsmouth, and the Idaho National Laboratory and tank closure at Hanford. DOE-EM established the PA CoP to help improve the consistency and quality of implementation of modelling activities around the DOE Complex. The PA CoP has sponsored annual technical exchanges as a means to foster improved communication and to share lessons learned from ongoing modelling activities. Practitioners; project managers; oversight personnel; and regulators from United States and international facilities have participated in the three technical exchanges that have been held to date. At the working level, the PA CoP has sponsored technical assistance in support of modelling activities that are currently underway. The assistance concept provides a means to share specific experience, good practices, and lessons learned on topics of interest at a given site while the modelling is being conducted. Such up-front assistance complements the sharing of information that occurs via regular LFRG meetings and independent LFRG reviews that are conducted when the modelling effort is completed. Examples from assistance activities that have been conducted at Idaho, Paducah, Portsmouth and Hanford were highlighted in this paper. There were differences in the types of assistance provided at each site. In some cases the assistance was focused on technical support for the practitioners and management responsible for the development of the PAs. At other sites, the assistance included working with the developers and regulators/stakeholders involved in the process to help with reaching consensus on critical assumptions. Such interactions have proven to be very effective to help all parties get a chance to discuss their perspectives and better understand the different points of view. In all cases, the assistance was used as a means to share broader perspectives, experiences and lessons learned with personnel engaged in a modelling activities at a given site. The combination of technical exchanges and targeted technical assistance has provided additional means to encourage the sharing of information around the DOE Complex and globally. Feedback from practitioners, oversight personnel, regulators and stakeholders that have been involved has been overwhelmingly positive. It is believed that such sharing of information and experiences is contributing to continuous improvement in the consistency, technical adequacy, and quality of modelling activities. Although different approaches are still being used, there is an improvement in the awareness of lessons learned and implementation of practices that have proven to be effective. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Progresses in tritium accident modelling in the frame of IAEA EMRAS II

The assessment of the environmental impact of tritium release from nuclear facilities is a topic of interest in many countries. In the IAEA's Environmental Modelling for Radiation Safety (EMRAS I) programme, progresses for routine releases were done and in the EMRAS II programme a dedicated working group (WG 7 - Tritium Accidents) focused on the potential accidental releases (liquid and atmospheric pathways). The progresses achieved in WG 7 were included in a complex report - a technical document of IAEA covering both liquid and atmospheric accidental release consequences. A brief description of the progresses achieved in the frame of EMRAS II WG 7 is presented. Important results have been obtained concerning washout rate, the deposition on the soil of HTO and HT, the HTO uptake by leaves and the subsequent conversion to OBT (organically bound tritium) during daylight. Further needs of the processes understanding and the experimental efforts are emphasised.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2015

8th Annual Glycoscience Symposium: Integrating Models of Plant Cell Wall Structure, Biosynthesis and Assembly

The Complex Carbohydrate Research Center (CCRC) of the University of Georgia holds a symposium yearly that highlights a broad range of carbohydrate research topics. The 8th Annual Georgia Glycoscience Symposium entitled “Integrating Models of Plant Cell Wall Structure, Biosynthesis and Assembly” was held on April 7, 2014 at the CCRC. The focus of symposium was on the role of glycans in plant cell wall structure and synthesis. The goal was to have world leaders in conjunction with graduate students, postdoctoral fellows and research scientists to propose the newest plant cell wall models. The symposium program closely followed the DOE’s mission and was specifically designed to highlight chemical and biochemical structures and processes important for the formation and modification of renewable plant cell walls which serve as the basis for biomaterial and biofuels. The symposium was attended by both senior investigators in the field as well as students including a total attendance of 103, which included 80 faculty/research scientists, 11 graduate students and 12 Postdoctoral students.

09 BIOMASS FUELS↗

DOE OSTI2017

Cutaneous exposure to vesicant phosgene oxime: Acute effects on the skin and systemic toxicity

Phosgene Oxime (CX), an urticant or nettle agent categorized as a vesicant, is a potential chemical warfare and terrorist weapon. Its exposure can result in widespread and devastating effects including high mortality due to its fast penetration and ability to cause immediate severe cutaneous injury. It is one of the least studied chemical warfare agents with no effective therapy available. Thus, our goal was to examine the acute effects of CX following its cutaneous exposure in SKH-1 hairless mice to help establish a relevant injury model. Results from our study show that topical cutaneous exposure to CX vapor causes blanching of exposed skin with an erythematous ring, necrosis, edema, mild urticaria and erythema within minutes after exposure out to 8 h post-exposure. These clinical skin manifestations were accompanied with increases in skin thickness, apoptotic cell death, mast cell degranulation, myeloperoxidase activity indicating neutrophil infiltration, p53 phosphorylation and accumulation, and an increase in COX-2 and TNFα levels. Topical CX-exposure also resulted in the dilatation of the peripheral vessels with a robust increase in RBCs in vessels of the liver, spleen, kidney, lungs and heart tissues. These events could cause a drop in blood pressure leading to shock, hypoxia and death. Together, this is the first report on effects of CX cutaneous exposure, which could help design further comprehensive studies evaluating the acute and chronic skin injuries from CX topical exposure and elucidate the related mechanism of action to aid in the identification of therapeutic targets and mitigation of injury. - Highlights: • Phosgene oxime cutaneous exposure causes skin blanching, edema and urticaria. • Penetration of phosgene oxime causes dilation of vasculature in internal organs. • Mast cells could play an important role in phosgene oxime-induced skin injury. • Phosgene oxime could induce low blood pressure and hypoxia leading to mortality. • Data is significant for developing a phosgene oxime-induced skin injury model.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Magnesium- and intermetallic alloys-based hydrides for energy storage: modelling, synthesis and properties

Hydrides based on magnesium and intermetallic compounds provide a viable solution to the challenge of energy storage from renewable sources, thanks to their ability to absorb and desorb hydrogen in a reversible way with a proper tuning of pressure and temperature conditions. Therefore, they are expected to play an important role in the clean energy transition and in the deployment of hydrogen as an efficient energy vector. This review, by experts of Task 40 ‘Energy Storage and Conversion based on Hydrogen’ of the Hydrogen Technology Collaboration Programme of the International Energy Agency, reports on the latest activities of the working group ‘Magnesium- and Intermetallic alloys-based Hydrides for Energy Storage’. The following topics are covered by the review: multiscale modelling of hydrides and hydrogen sorption mechanisms; synthesis and processing techniques; catalysts for hydrogen sorption in Mg; Mg-based nanostructures and new compounds; hydrides based on intermetallic TiFe alloys, high entropy alloys, Laves phases, and Pd-containing alloys. Finally, an outlook is presented on current worldwide investments and future research directions for hydrogen-based energy storage.

Energy storage↗