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At least 19 records

The U.S. Department of Energy Computational Science Graduate Fellowship, 1991-2021: Follow-Up Study Shows Major Impact on Recipients and the Scientific Workforce

Since 1991, the U.S. Department of Energy Computational Science Graduate Fellowship (DOE CSGF) has addressed DOE National Laboratory needs as well as demands in the national workforce for trained professionals in computational science and engineering. Sponsored by the Department of Energy's Office of Science and the National Nuclear Security Administration, the DOE CSGF supports doctoral students in the pursuit of novel scientific or engineering discoveries using high-performance computing (HPC) resources. To meet the program’s core requirements, recipients participate in multidisciplinary studies, carry out at least one 12-week DOE laboratory research practicum, and contribute to an annual program review where the fellows present their research for sponsor review. The Krell Institute, which as managed the fellowship on behalf of the DOE since 1997, has commissioned several follow-up studies to examine the DOE CSGF recipients’ characteristics, fellows’ outcomes and professional accomplishments, alumni’s career paths and achievements, and recipients’ impact on national priorities through research and education.

97 MATHEMATICS AND COMPUTING↗

The U.S. Department of Energy Computational Science Graduate Fellowship, 1991-2021: Follow-Up Study Shows Major Impact on Recipients and the Scientific Workforce

Since 1991, the U.S. Department of Energy Computational Science Graduate Fellowship (DOE CSGF) has addressed DOE National Laboratory needs as well as demands in the national workforce for trained professionals in computational science and engineering. Sponsored by the Department of Energy's Office of Science and the National Nuclear Security Administration, the DOE CSGF supports doctoral students in the pursuit of novel scientific or engineering discoveries using high-performance computing (HPC) resources. To meet the program’s core requirements, recipients participate in multidisciplinary studies, carry out at least one 12-week DOE laboratory research practicum, and contribute to an annual program review where the fellows present their research for sponsor review. The Krell Institute, which as managed the fellowship on behalf of the DOE since 1997, has commissioned several follow-up studies to examine the DOE CSGF recipients’ characteristics, fellows’ outcomes and professional accomplishments, alumni’s career paths and achievements, and recipients’ impact on national priorities through research and education.

97 MATHEMATICS AND COMPUTING↗

Use of Legacy Maritime Protocols Increases Exploitability of Virtual Aids to Navigation

With increased reliance on Virtual Aid(s) to Navigation (VAtoN) - also known as electronic Aid(s) to Navigation (eAtoN), or virtual buoys - a cyber event is likely to cause disruption to international maritime shipping. VAtoN has no physical hardware for visual reference and displays only on a vessel’s Electronic Chart Display Information System (ECDIS) and Automatic Radar Plotting Aid (ARPA); therefore, mariners must rely on the accuracy of the information provided. As VAtoN uses the National Maritime Electronics Association (NMEA) 0183 protocol for both Global Navigation Satellite System (GNSS) and Automatic Identification System (AIS), an insecure protocol that has been proven susceptible to spoofing, denial, and manipulation, the likelihood of a cyber-related event increases substantially.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Tuning Organic Semiconductor Packing and Morphology through Non-equilibrium Solution Processing (Final Report)

Organic semiconductors (OSCs) are a promising candidate to produce low-cost, large area, and flexible electronics. There has previously been successful development of organic field effect transistors (OFETs), photovoltaics (OPV), and bioelectronics using OSCs. Solution processing of these materials allows for the fabrication of large-area devices in the kinetic crystallization regime. The charge transport capabilities have been shown to depend on the morphology and molecular packing of the OSC within thin films. Our hypothesis is that solution processing conditions may significantly impact OSC morphology and as a result the charge transport. Therefore, this work has focused on obtaining a fundamental understanding of the morphology and molecular packing of OSCs for optimal device performance. Through our work, we have gained a better understanding of how these structural conditions were influenced by the solution processing conditions. Our studies have led to a more systematic understanding of the various parameters that impact OSC morphology. Solution processing leads to non-equilibrium films, thus allowing for the formation of diverse morphologies that are inaccessible by other fabrication methods. Previously, our group has focused on tuning the morphology of small-molecular OSCs [53, 55-57]. However, little work had been devoted to polymer OSCs. There was a lack of detailed studies characterizing the solution-state of polymer OSCs in terms of their conformation, degree of entanglement, polymer aggregation, and chain relaxation dynamics. The solution state properties are also likely to be influenced by the rigidity and molecular weight of the polymer OSCs investigated. Thus, we have focused our attention on gaining a better insight of polymer OSC films and solution processing methods. Through this proposal, our approach is to investigate the correlation between solution-state properties and the morphology of the resulting polymer OSC films. We worked three specific aims: investigate the effects of 1) polymer OSC solution-state properties on final film morphology; 2) molecular additives on the solution-state and final film properties; 3) controlled pre-aggregation in the solution-state in the final film morphology. More rigid and planar polymer backbones should promote interchain charge transport and more efficient interchain hopping between polymer chains. Through tailoring the polymer backbone, polymer sidechains, and molecular weight, we expected the altered solution-state properties to affect the final film morphology. In addition, reducing the entanglements and promoting chain alignment will likely prevent charge carrier trapping through conformation disorders. We thus studied different mechanisms, such as molecular additives, to reduce entanglements in solution. Devices fabricated from these solutions were expected to have improved charge transport abilities. In addition to tailoring the solution-state characteristics of the polymer OSCs, we investigated the effect of solution processing methods on the molecular packing and morphology of polymer OSC films. Two main solution processing techniques, e.g., spin-coating and solution shearing, were employed to fabricate OFETs. Spin coating was employed to prepare OSC films, which produce isotropic films. This technique creates several parameters to tune such as spin coating speed, acceleration, and time. Additionally, our research group developed the solution shearing method, which consists of the solution initially sandwiched between two plates. By sliding the top plate, the solution front is exposed and drying begins. This technique allows for the creation of aligned large crystalline domains. Solution shearing consists of different processing parameters which can affect the final morphology, such as shearing speed, substrate temperature and temperature gradient, distance between both plates, and the tilt angle of the top plate. Due to the complexity of the polymer systems investigated, numerous techniques were employed to characterize the polymer OSC solution state and films. All the materials were characterized using the DOE supported synchrotron X-ray scattering facilities at the Stanford Synchrotron Radiation Lightsource (SSRL). Using grazing incidence X-ray scattering (GIXS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) techniques, the crystalline structure and molecular orientations of the thin films were measured. Optical absorption (UV-Vis) spectroscopy was employed to determine the aggregation state in solution and films of the polymer systems. Polarized UV-Vis also allowed for the determination of the relative degree of polymer chain alignment for solution sheared films. Additionally, various other techniques were used to investigate other properties within the film, such as atomic force microscopy (AFM) and solution rheology. Finally, the device performance is quantified through the fabrication and characterization of OFETs, which will highlight the effects of morphology on charge transport.

36 MATERIALS SCIENCE↗

Onshore U.S. Carbon Pipeline Deployment: Siting, Safety, and Regulation

Carbon capture, utilization, and storage (CCUS) technology has significant potential to reduce greenhouse gas (GHG) emissions and mitigate the impact of climate change, particularly in hard to decarbonize industrial and commercial sectors. CCUS involves capturing carbon dioxide (CO 2 ) from industrial processes or power generation and utilizing it for other purposes, such as enhanced oil recovery (EOR), or storing the captured CO 2 underground. CCUS technology can reduce the environmental impact of continued fossil fuel use while smoothing the transition to a low-carbon economy. CCUS can create new economic opportunities, such as the development of new industries and job creation, and can enhance energy security by diversifying energy sources. For these reasons, enabling CCUS has become a key objective of the Biden-Harris administration’s clean energy policy and has received bipartisan support. Despite its environmental and economic potential, CCUS faces multiple barriers to widespread deployment. One of the main challenges is the high cost and technical difficulty of implementing and operating large-scale CCUS infrastructure. CCUS remains a relatively expensive way to reduce carbon emissions (e.g., compared to solar photovoltaic technology’s displacement of coal generation). Additionally, financial incentives and supportive policies like those enacted to support solar photovoltaic development, especially at the state level, are inconsistent or nonexistent, which can discourage investment in CCUS projects. There are also technical challenges associated with safe and secure underground CO 2 storage and the development of new carbon utilization technologies. Public opposition to various aspects of CCUS technologies, ranging from concerns that CCUS will extend reliance on fossil fuels to CCUS infrastructure being sited in disadvantaged communities, is a growing challenge. This paper focuses on another significant barrier to broad CCUS deployment: the need for considerable expansion of the dedicated land-based CO 2 pipeline network in the United States to meet CCUS goals and the unique regulatory challenges to its development. To reach carbon emissions targets in the United States by 2050, CCUS technology will need to be supported by tens of thousands of miles of CO 2 pipelines. Estimates range from a minimum of roughly 29,000 pipeline miles (according to a 2020 Great Plains Institute study) to 66,000 pipeline miles (as per a 2021 Princeton University–led study). As of October 2022, however, the U.S. Department of Transportation (U.S. DOT) reports fewer than 5,400 miles of U.S. pipelines carrying CO 2 . This deficit—and what it means for the prospect of moving substantially larger quantities of CO 2 from source to use or storage—threatens to stifle the development of CCUS projects and technologies identified as an important tool to meet emissions targets. The current regulatory landscape facing CO 2 pipeline development can best be described as uncertain. At the federal level, the U.S. DOT Pipeline and Hazardous Materials Safety Administration (PHMSA) oversees safety regulation of pipelines transporting hazardous materials, including CO 2 upon commencement of operation. However, PHMSA’s definition of CO 2 as “a fluid consisting of more than 90 percent CO 2 molecules compressed to a supercritical state” has not been updated since its 1991 addition to the Federal Register. Because CO 2 can be transported in a gaseous, liquid, or supercritical state (indeed, the physical state of CO 2 can fluctuate within a single pipeline due to environmental changes), doubts persist about the extent of PHMSA’s purview—and raise questions about what, if anything, states should do to address this apparent gap. PHMSA has begun a major revision of its existing rules, but the agency does not expect a first draft before 2024. Economic oversight of CO 2 pipelines is even less clear. The Federal Energy Regulatory Commission (FERC) and Surface Transportation Board (STB)—which regulate the rates of interstate oil/natural gas and non-energy pipelines, respectively—have both declined jurisdiction over interstate CO 2 pipelines. This presumably leaves economic regulation to state and/or local governments, but few if any states have the laws or resources in place to oversee just and reasonable rates. Further, the interstate nature of CO 2 pipeline development creates questions around how different states should align their rate-making decisions. Onshore U.S. Carbon Pipeline Deployment: Siting, Safety, and Regulation Currently, regulatory responsibilities regarding CO 2 pipeline siting and permitting fall to state and local governments. The variety of laws and regulations across the country, however, creates a maze of requirements for pipeline developers to navigate. To secure necessary permits, most states require pipeline companies to be “common carriers” that provide transport service to the public at uniform rates. However, the specific definition of that term varies. Some states require clear evidence that a pipeline services the public, while others automatically deem any pipeline company transporting energy products or hazardous materials to be a “common carrier”—with little consideration for accessibility to third parties. Other states have eschewed common-carrier terminology entirely, placing private and publicly accessible pipelines on equal footing. Much like the variation in common-carrier requirements, laws governing eminent domain authority to secure rights-of-way (ROW) to commence construction on a planned pipeline route differ by state. Several states have no laws or rules governing CO 2 pipelines. In addition to creating questions about whether long-standing rules for other pipelines (e.g., natural gas or petroleum products) apply to CO 2 , this policy vacuum leaves local governments as the sole authority over sections of pipe within their boundaries. With dozens of counties along a given route, the probability of inconsistent regulation of the same pipeline is significant. Even in states with CO 2 pipeline laws in place, local regulatory attempts to address rising concerns over pipeline routing and safety have triggered lawsuits by pipeline companies seeking to delimit areas of federal, state, and local government responsibility. Meanwhile, legislators across the country have introduced bills to restrict the application of eminent domain to CO 2 pipeline projects, which could threaten a key means of securing ROW that companies cannot secure through negotiation with landowners. Taken separately, any of these regulatory issues—the narrow federal definition of CO 2 , FERC’s and STB’s decisions that CO 2 pipelines are not within their jurisdiction, and the considerable variation in state and local governments’ laws regulating CO 2 pipeline technologies—are extremely difficult to resolve. Adding the required scale of CO 2 pipeline expansion and the currently identified narrow window of time in which to reach climate target goals, the task becomes even more difficult—and raises a host of urgent questions for regulators. How should CO 2 be defined in federal regulations to ensure consistent safety standards across the country? What is the potential impact radius of a CO 2 pipeline rupture, and how should that inform local emergency response? In the absence of centralized federal oversight, what should state legislatures do to increase alignment for interstate CO 2 pipeline projects? This paper intends to serve as a primer for regulators and stakeholders who seek to better understand the regulatory challenges and opportunities facing this critical infrastructure.

42 ENGINEERING↗

Performance Test Code for Determining and Reporting Annual Heat Rate and CO2 for Coal Fueled EGUs

This material is based upon work supported by the Department of Energy under Award Number DEFE0031933. The US Department of Energy (DOE) has retained the services of ASME Standards Technology LLC (ASME ST-LLC) to develop a standardized test method and calculation protocol for determining and reporting annual/long-term heat rate for coal-fueled plants electricity generating units. ASME ST-LLC has retained the services of McHale & Associates, Inc. and Licata Energy & Environmental Consultants, Inc. to provide the technical input to this study. This code applies to hydrocarbon fueled Rankine cycle power generating facilities of any size. It is intended to be used for the determination of continuous power output and heat rate of a generating facility in its operating load cycle and in its operational lineup during the reporting period.

01 COAL, LIGNITE, AND PEAT↗

Developing an Undergraduate Research Laboratory for Experimental Physical Chemistry [Book Chapter]

Embarking on a faculty career in physical chemistry at a primarily undergraduate institution (PUI) is exciting, but also overwhelming. Becoming both an effective teacher and a productive researcher requires a good plan, hard work and support from others who understand what it takes to be successful. The phrase, “building a laboratory,” calls to mind the physical construction of a research instrument, but beginning a career at a PUI involves much more than assembling equipment. Funding for the lab must be secured, students must be recruited and mentored, and the lab must be overseen to keep things running on a daily basis. While many of these tasks would also be part of starting a career at a doctoral level institution, there are many special considerations that must be taken into account when working with undergraduate students because their laboratory experience and chemical knowledge are still within those beautiful but nascent stages. Here, this unique aspect makes building a research program challenging, but also very rewarding. Exposing young minds to the wonders of physical chemistry and building personal relationships through the mentoring process can be immensely gratifying. This chapter is a compilation of holistic advice for building an experimental physical chemistry research laboratory for undergraduates, reflecting a typical experience found in the United States.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A detailed map of Higgs boson interactions by the ATLAS experiment ten years after the discovery

The standard model of particle physics describes the known fundamental particles and forces that make up our Universe, with the exception of gravity. One of the central features of the standard model is a field that permeates all of space and interacts with fundamental particles. The quantum excitation of this field, known as the Higgs field, manifests itself as the Higgs boson, the only fundamental particle with no spin. In 2012, a particle with properties consistent with the Higgs boson of the standard model was observed by the ATLAS and CMS experiments at the Large Hadron Collider at CERN. Since then, more than 30 times as many Higgs bosons have been recorded by the ATLAS experiment, enabling much more precise measurements and new tests of the theory. Here, on the basis of this larger dataset, we combine an unprecedented number of production and decay processes of the Higgs boson to scrutinize its interactions with elementary particles. Interactions with gluons, photons, and W and Z bosons—the carriers of the strong, electromagnetic and weak forces—are studied in detail. Interactions with three third-generation matter particles (bottom (b) and top (t) quarks, and tau leptons (τ)) are well measured and indications of interactions with a second-generation particle (muons, μ) are emerging. These tests reveal that the Higgs boson discovered ten years ago is remarkably consistent with the predictions of the theory and provide stringent constraints on many models of new phenomena beyond the standard model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Regulators’ Energy Transition Primer: Economic Impacts of the Energy Transition on Energy Communities, Environmental Justice Considerations, and Implications on Clean Energy Jobs

Applications of new technology, such as horizontal drilling and hydraulic fracturing, enabled the United States to significantly increase its production of oil and natural gas during the last decade—the “Shale Gas Revolution.” As natural gas began to dominate the market with abundant supply and low prices, coal production and consumption have declined. Concurrently, the competitiveness of renewable energy and energy storage has climbed sharply, and analysts expect to see continued reductions in fossil fuel use in the coming decades. Many of these changes have been driven by market forces (i.e., low-cost natural gas and renewables), but current and future policy decisions aimed at tackling climate change concerns and reducing greenhouse gas emissions will also shape the future of the energy sector. This transition to low-carbon fuels has created both opportunities for clean energy technologies and challenges for communities traditionally dependent on fossil fuel-related industries. The power sector’s ongoing shift away from coal has left many coal miners and coal-fired power plant employees unemployed and often unprepared for jobs in other industries, including growing clean energy fields. This primer focuses on the declining coal industry, impacts on communities and workers, opportunities to transition workers who have lost their jobs to clean energy and other related sectors (including hydrogen-oriented jobs), recruitment and training strategies, and available programs and actions to make the shift to a low-carbon economy in a fair, just, and equitable manner by engaging the resources of federal and state governments, as well as the private sector.

01 COAL, LIGNITE, AND PEAT↗

Coal and Carbon Management Guidebook: Coal-to-Hydrogen Opportunities and Challenges

Key elements of this report include coal-to-hydrogen production in the context of the U.S. hydrogen market; the state of various hydrogen production technologies; present and forecasted demand for hydrogen in energy, transportation, and industrial sectors; an overview of environmental, economic, and infrastructure challenges to greater coal-to-hydrogen production; and information on the U.S. Department of Energy (DOE) programs and priorities for coal-to-hydrogen research and development.

01 COAL, LIGNITE, AND PEAT↗

Improving the Cyber and Physical Security Posture of the Electric Sector (Final Report)

Cooperative electric utilities represent an integral part of the larger electric grid and are part of the nation’s critical infrastructure. The National Rural Electric Cooperative Association (NRECA) has a unique relationship with approximately 900 cooperatively owned and operated electric utilities and engaged in a program with the Department of Energy (DOE) to promote a culture of cybersecurity and resiliency within the electric cooperative community. The Rural Cooperative Cybersecurity Capabilities (RC3) Program, funded under a Cooperative Agreement with DOE (Project DE-OE-0000807), focused on improving the cybersecurity and resiliency capabilities of small and mid-sized electric distribution cooperatives. This segment of electric utilities faces many challenges, but also embraces a culture of cooperation that presents opportunities. A customized approach is needed to reach these utilities – one that emphasizes collaboration, more focused and personalized training, use of trusted and familiar experts that can be deployed as needed, software security services that require limited in-house cybersecurity expertise, and shared resource models that enable access to more expensive cybersecurity options.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Hierarchical Inference with Bayesian Neural Networks: An Application to Strong Gravitational Lensing

In the past few years, approximate Bayesian Neural Networks (BNNs) have demonstrated the ability to produce statistically consistent posteriors on a wide range of inference problems at unprecedented speed and scale. However, any disconnect between training sets and the distribution of real-world objects can introduce bias when BNNs are applied to data. This is a common challenge in astrophysics and cosmology, where the unknown distribution of objects in our universe is often the science goal. In this work, we incorporate BNNs with flexible posterior parameterizations into a hierarchical inference framework that allows for the reconstruction of population hyperparameters and removes the bias introduced by the training distribution. We focus on the challenge of producing posterior PDFs for strong gravitational lens mass model parameters given Hubble Space Telescope–quality single-filter, lens-subtracted, synthetic imaging data. We show that the posterior PDFs are sufficiently accurate (statistically consistent with the truth) across a wide variety of power-law elliptical lens mass distributions. We then apply our approach to test data sets whose lens parameters are drawn from distributions that are drastically different from the training set. We show that our hierarchical inference framework mitigates the bias introduced by an unrepresentative training set's interim prior. Simultaneously, we can precisely reconstruct the population hyperparameters governing our test distributions. Our full pipeline, from training to hierarchical inference on thousands of lenses, can be run in a day. The framework presented here will allow us to efficiently exploit the full constraining power of future ground- and space-based surveys (https://github.com/swagnercarena/ovejero).

79 ASTRONOMY AND ASTROPHYSICS↗

Heavy Oil Polymer EOR in the Challenging Alaskan Arctic - It Works!

Under co-sponsorship of the US Department of Energy and Hilcorp Alaska LLC the first ever polymer field pilot commenced on 8/28/2018 in the Schrader Bluff heavy oil reservoir at the Milne Point Field on Alaska North Slope (ANS). The primary objective of the pilot is to prove the efficacy of polymer Enhanced Oil Recovery (EOR) to unlock the vast heavy oil resources on ANS. More than two and half years after startup, the polymer injection, supporting laboratory experiments and simulation studies steadily continue. The pilot started injecting hydrolyzed polyacrylamide (HPAM), at a concentration of 1,750 ppm to achieve a target viscosity of 45 cP, into the two horizontal injectors in the flood pattern. Production is monitored in the two horizontal producers. Based on laboratory measurements of polymer viscosity at reservoir conditions, the team decided to reduce polymer concentration to 1,200 ppm since July 2020 in an effort to control injection pressure and optimize polymer utilization. Quality control (QC) on the field ensures uniform polymer solution properties. Representative rock and fluid systems and test conditions are utilized in the corefloods on polymer retention, effect of injection water salinity, polymer loading, and their combinations on oil recovery. A history matched reservoir simulation model for forecasting oil recovery was developed on the basis of all the available field data. Field concerns related to the post-polymer breakthrough impact on flow assurance is addressed via specialized laboratory tests. Notwithstanding early operational disruptions and hydration issues, continuous polymer injection in both injectors has been achieved. To date, 950,000 lbs of polymer or 2 million barrels of polymer solution, equating to 13% of total pore volume (PV), has been placed in the flood pattern, serving as an effective indicator of adequate polymer injectivity. So far, the success of polymer EOR is evident from drastically reduced water cut in the producers, an estimated incremental 1,000 bopd over waterflood, and a favorable polymer utilization of 1.7 lbs/barrel of incremental oil. Polymer breakthrough was observed 26 months after the start of polymer injection. Main observations from corefloods are unusually high polymer retention values in some cases and a positive response to low salinity water. Although the heterogeneity in the flood pattern and exceptionally low water cut pose some challenges, persistent novel and justifiable simulation approaches have resulted in a robust history matched model. Experimental results on produced fluids treatment provide operational guidance for improved oil-water separation and mitigation of heater tube fouling. The ongoing success of the pilot is a key indicator of bringing the team ever closer to meeting the project’s primary objective. The encouraging results of the pilot is one of the drivers that has provided the impetus to apply polymer EOR throughout the Milne Point Field, which would increase oil recovery and extend the economic life of the Trans Alaska Pipeline System. The scientific knowledge, including the many lessons learned from this pilot also has referential value for other potential heavy oil EOR projects throughout the world. The collected data, operational lessons learned, and the overall success of the pilot are summarized in the paper.

None, None↗