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At least 685 records · Page 38

Focused Research Group in Correlated Electron and Complex Materials

While the remarkable physical properties of correlated and complex electronic materials hold great promise for technological applications, one of the key values of the research in this field is its profound impact on fundamental physics. The transition metal oxides, pnictides, and chalcogenides play a key role and occupy an especially important place in this field. The basic reason is that the outer shell of transition metals contains the atomic d-orbitals that have small spatial extent, but not too small to behave as localized orbtials. These d-electrons therefore have a small wave function overlap in a solid, e.g. in an octahedral environment, and form energy bands that are relatively narrow and on the scale of the short-range intra-atomic Coulomb repulsion (Hubbard U). In this intermediate correlation regime lies the challenge of the many-body physics responsible for new and unconventional physical properties. The study of correlated electron and complex materials represents both the challenge and the vitality of condensed matter and materials physics and often demands close collaborations among theoretical and experimental groups with complementary techniques. Our team has a track record and a long-term research goal of studying the unusual complexities and emergent behaviors in the charge, spin, and orbital sectors of the transition metal compounds in order to gain basic knowledge of the quantum electronic states of matter. During the funding period of this grant, the team continued their close collaborations between theory, angle-resolved photoemission spectroscopy, and scanning tunneling microscopy and made significant progress and contributions to the field of iron-based superconductors, copper-oxide high-temperature superconductors, triangular lattice transition metal oxide cobaltates, strontium ruthenates, spin orbital coupled iridates, as well as topological insulators and other topological quantum states of matter. These results include both new discoveries and the resolution to outstanding and unresolved issues. It should be emphasized that the DOE funding provided the crucial support for the close and meaningful collaborations of the focused research group that go far beyond simply putting the research papers from each group together. Indeed, the majority of the publications involved multiple PIs and collaborations between theory and experiments.

36 MATERIALS SCIENCE↗

The CYBER security – Competency Health and Maturity Progression (CYBER-CHAMP) model: Extending the National Initiative for Cybersecurity Education (NICE) Framework Across Organizational Security

Problem Statement: There is a pervasive talent deficit in the cybersecurity industry that prevents employers from being able to fill their open positions efficiently. A holistic approach to security is required to ensure organizations have adequate prevention and response capabilities in case of a cyberattack. Specifically, industrial control systems (ICS’s) and their operational technology (OT) components have become a constant target for cyberattacks. Research Questions: It is proposed that the NICE Framework should be extended in the following areas: 1) Include guidance regarding the job roles and competencies for both IT and OT professionals. 2) Offer step-by-step solutions, based on the work role mappings from the NICE Framework, to increase cybersecurity through employee training and education. 3) Provide a streamlined, lifecycle approach to building a cybersecurity program. Contribution: The CYBER security – Competency Health and Maturity Progression (CYBER-CHAMP©) model provides a customized solution for businesses to understand their education gaps in organizational security and target areas for improvement. Rationale: The Framework for Improving Critical Infrastructure Cybersecurity v1.1 addresses ICS but does not offer a measurement of cybersecurity maturity or clear methods to ascertain an organization’s current risk profile. In Phases 1 and 5 of the model, measurements are provided to help an organization build their current and target risk profiles. The NICE framework provides a structure for planning an IT cybersecurity workforce, but the OT aspects of cybersecurity are only briefly discussed. The model uses Phases 2-3 to examine the competencies of an organization’s workforce, which includes both IT and OT roles. Current frameworks do not offer next steps to increase an organization’s cybersecurity. During Phase 4, employees’ roles are mapped to training, education, and/or certifications from common vendors. Investigative Approach: The model provides measurements and metrics for both an organization’s status and continual improvement. This improvement methodology includes guidance for creating an overall strategic plan for security improvement via products designed to increase an organization’s operational readiness through workforce competency health. Lessons Learned: Depending on who was participating, there were contradicting answers given in Phase 1 due to different security cultures in the organization. This revelation has influenced the steps listed in the User’s Guide, where Phase 1’s first recommended step is to assemble a team that champions the facilitation and implementation of the model in the organization. During Phase 2, the discovery was made that organizations may be missing roles that are necessary to perform critical cybersecurity functions. By understanding the functional roles and competencies needed, they can contract or hire cybersecurity help to fill these gaps. Implications: Using the model, organizations can discuss quantitative measures for improvement as a business case for advancing their security program. Future research can validate and extend the present theory and model to a variety of environments. It is of interest to investigate additional security roles and knowledge domains that are used to build standardized cybersecurity curriculum.

97 MATHEMATICS AND COMPUTING↗

Alliance for NanoHealth (ANH) Training Program for the development of future generations of interdisciplinary scientists and collaborative research focused upon the advancement of nanomedicine

The objectives of this program are to promote the mission of the Department of Energy (DOE) Science, Technology, Engineering, Math (STEM) Program by recruiting students to science and engineering disciplines with the intent of mentoring and supporting the next generation of scientists; to foster interdisciplinary and collaborative research under the sponsorship of ANH for the discovery and design of nano-based materials and devices with novel structures, functions, and properties; and to prepare a diverse work force of scientists, engineers, and clinicians by utilizing the unique intellectual and physical resources to develop novel nanotechnology paradigms for clinical application.

59 BASIC BIOLOGICAL SCIENCES↗

Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and their Effect on Electrolyte Properties

Electrolytes are an essential component of all electrochemical storage and conversion devices, such as batteries. In the history of battery development, the complex nature of electrolytes has often been a bottleneck. Fundamental knowledge of electrolyte systems encompasses elucidation of structure-property relationships of the solution species. Recently, nanometric aggregates have been observed in several classes of electrolytes, including super-concentrated, redox-flow, multivalent, polymer, and ionic liquid-based electrolytes. Compared with the well-studied local solvation structures such as contact ion pairs and solvent-separated ions, these aggregates impose unique effects on the ion distribution and transport both within bulk electrolytes and at electrode/electrolyte interfaces. This Perspective highlights the discovery of the aggregates in various battery electrolytes and their impact on electrolyte properties. We also present an outlook for future studies of this emerging field of nanometric aggregates and the need for the development of new experimental and computational tools to study their properties.

Yu, Zhou↗

PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset ofGW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.

Science & Technology - Other Topics↗

Discovery of TOI-1260d and the characterization of the multiplanet system

ABSTRACT We report the discovery of a third planet transiting the star TOI-1260, previously known to host two transiting sub-Neptune planets with orbital periods of 3.127 and 7.493 d, respectively. The nature of the third transiting planet with a 16.6-d orbit is supported by ground-based follow-up observations, including time-series photometry, high-angular resolution images, spectroscopy, and archival imagery. Precise photometric monitoring with CHEOPS allows to improve the constraints on the parameters of the system, improving our knowledge on their composition. The improved radii of TOI-1260b and TOI-1260c are $2.36 \pm 0.06 \rm R_{\oplus }$, $2.82 \pm 0.08 \rm R_{\oplus }$, respectively while the newly discovered third planet has a radius of $3.09 \pm 0.09 \rm R_{\oplus }$. The radius uncertainties are in the range of 3 per cent, allowing a precise interpretation of the interior structure of the three planets. Our planet interior composition model suggests that all three planets in the TOI-1260 system contains some fraction of gas. The innermost planet TOI-1260b has most likely lost all of its primordial hydrogen-dominated envelope. Planets c and d were also likely to have experienced significant loss of atmospheric through escape, but to a lesser extent compared to planet b.

Lam, K. W. F. (ORCID:0000000299106088)↗

Detection of visible-wavelength aurora on Mars

Mars hosts various auroral processes despite the planet’s tenuous atmosphere and lack of a global magnetic field. To date, all aurora observations have been at ultraviolet wavelengths from orbit. We describe the discovery of green visible-wavelength aurora, originating from the atomic oxygen line at 557.7 nanometers, detected with the SuperCam and Mastcam-Z instruments on the Mars 2020 Perseverance rover. Near–real-time simulations of a Mars-directed coronal mass ejection (CME) provided sufficient lead-time to schedule an observation with the rover. The emission was observed 3 days after the CME eruption, suggesting that the aurora was induced by particles accelerated by the moving shock front. To our knowledge, detection of aurora from a planetary surface other than Earth has never been reported, nor has visible aurora been observed at Mars. This detection demonstrates that auroral forecasting at Mars is possible, and that during events with higher particle precipitation, or under less dusty atmospheric conditions, aurorae will be visible to future astronauts.

Science & Technology - Other Topics↗

Low Altitude Mapping Orbit Design and Maintenance for the Dawn Discovery Mission at Vesta

NASA's Dawn discovery mission will orbit the giant asteroid Vesta beginning in the summer of 2011. Four different near polar science orbits are planned. The lowest planned orbit at Vesta is called the Low Altitude Mapping Orbit or LAMO and is by far the most challenging to design and maintain due to the strong, nonspherical gravity expected there. This paper describes the orbit selection process. The true gravity field of Vesta remains highly uncertain. The proposed orbit selection process will be applied once sufficient gravity knowledge is obtained at higher orbits. The orbit selection process is applied here to a fictitious gravity field based on a Hubble space telescope shape model for Vesta assuming uniform density. The outcome of the process described here is a variety of stable orbits. However, Initially stable orbits at the LAMO altitude are not expected to remain stable operationally due to the unpredictable impulses resulting from the Dawn spacecraft thruster firings to de-saturate its momentum wheels. As a result, orbital maintenance maneuvers will be probably be necessary. This paper also briefly describes the statistical maneuver design process that resulted in the orbit maintenance plan.

orbit stability↗

Modeling the Skills and Practices of Scientists through an “All-Inclusive” Comparative Planetology Student Research Investigation

To effectively prepare the nation's future Science, Technology, Engineering, and Mathematics (STEM) workforce, students in today's classrooms need opportunities to engage in authentic experiences that model skills and practices used by STEM professionals. Relevant, real-world authentic research experiences allow students to behave as scientists as they model the process of science. This enables students to get a true sense of STEM-related professions and also allows them to develop the requisite knowledge, skills, curiosity, and creativity necessary for success in STEM careers. Providing professional development and opportunities to help teachers infuse research in the classroom is one of the primary goals of the Expedition Earth and Beyond (EEAB) program. EEAB, facilitated by the Astromaterials Research and Exploration Science (ARES) Directorate at the NASA Johnson Space Center, is an Earth and planetary science education program designed to inspire, engage, and educate teachers and students in grades 5-12 by getting them actively involved with exploration, discovery, and the process of science. The program combines the expertise of scientists and educators to ensure the professional development provided to classroom teachers is scientifically valid and also recognizes classroom constraints. For many teachers, facilitating research in the classroom can be challenging. In addition to addressing required academic standards and dealing with time constraints, challenges include structuring a research investigation the entire class can successfully complete. To build educator confidence, foster positive classroom research experiences, and enable teachers to help students model the skills and practices of scientists, EEAB has created an "allinclusive" comparative planetology research investigation activity. This activity addresses academic standards while recognizing students (and teachers) potentially lack experience with scientific practices involved in conducting research. Designed as an entry level research engagement investigation, the activity introduces, illustrates, and teaches the skills involved in each step of the research process. Students use astronaut photos, provided through the ARES Crew Earth Observations (CEO) payload on the International Space Station (ISS) as well as remote sensing imagery of other planetary worlds. By including all the necessary tools to complete the investigation, students can focus on gaining experience in the process of science. Additionally, students are able to extend their experience of modeling the skills and practices of scientists through the opportunity to request new data of Earth from the ISS. Professional development offered through in-person and webinar trainings, along with the resources provided, enable educators to gain first-hand experience implementing a structured research investigation in the classroom. Through data and feedback collected from teachers, this type of "all-inclusive" investigation activity aims to become a model that can be utilized for other research topics and STEM disciplines.

Graff, Paige↗

Advancing International Integration and Strengthening Responsible Peaceful Uses of Nuclear Applications Through Specialized Curriculums

Nuclear technology has been pivotal in addressing some of the most pressing global challenges, ranging from energy production to combatting infectious diseases to agricultural security. Oak Ridge National Laboratory (ORNL), as a leader in nuclear research and development including in the field of radioisotopes, is well situated to share lessons learned and enhance global collaboration from years of discoveries in the field. Accordingly, the U.S. Department of Energy’s National Nuclear Security Administration (NNSA) sponsors specialized educational programs at ORNL, with support from the IAEA, focused on advancing peaceful nuclear applications and associated industries while upholding strong nuclear safety, security, and safeguards standards. The Joint U.S./IAEA International School on Peaceful Uses of Nuclear Applications, launched in 2024, is a cornerstone of this collaboration. The school provides an opportunity for early-career professionals from around the globe to gain practical knowledge and skills in utilizing nuclear technologies for peaceful purposes. This initiative demonstrates the United States’ commitment to its obligations under the Treaty on the Non-Proliferation of Nuclear Weapons (NPT), specifically Article IV, which calls on nuclear-weapon states to facilitate access to the peaceful uses of nuclear energy while guarding against the proliferation of nuclear weapons. In this paper, we explore the curriculum, objectives, and global impact of the program. Participants of the ICARST-2025 conference are invited to learn more about this program, contribute to its development, and explore opportunities for collaboration. This school exemplifies how strategic partnerships, and educational initiatives can drive the peaceful and beneficial use of nuclear technology worldwide

Raffo Caiado, Ana [ORNL] (ORCID:0009000239304805)↗

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

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

42 ENGINEERING↗

ForceGen: End-to-end de novo protein generation based on nonlinear mechanical unfolding responses using a language diffusion model

Through evolution, nature has presented a set of remarkable protein materials, including elastins, silks, keratins and collagens with superior mechanical performances that play crucial roles in mechanobiology. However, going beyond natural designs to discover proteins that meet specified mechanical properties remains challenging. Here, we report a generative model that predicts protein designs to meet complex nonlinear mechanical property-design objectives. Our model leverages deep knowledge on protein sequences from a pretrained protein language model and maps mechanical unfolding responses to create proteins. Via full-atom molecular simulations for direct validation, we demonstrate that the designed proteins are de novo, and fulfill the targeted mechanical properties, including unfolding energy and mechanical strength, as well as the detailed unfolding force-separation curves. Our model offers rapid pathways to explore the enormous mechanobiological protein sequence space unconstrained by biological synthesis, using mechanical features as the target to enable the discovery of protein materials with superior mechanical properties.

59 BASIC BIOLOGICAL SCIENCES↗

Future prospects for gamma-ray astronomy

As gamma-ray astronomy moves from the discovery to the exploratory phase, the promise of gamma-ray astrophysics noted by theorists in the late 1940s and 1950s is beginning to be realized. In the future, satellites should carry instruments that will have over an order of magnitude greater sensitivity than those flown thus far, and, for at least some portions of the gamma-ray energy range, these detectors will also have substantially improved energy and angular resolution. The information to be obtained from these experiments should greatly enhance our knowledge of several astrophysical phenomena including the very energetic and nuclear processes associated with compact objects, astrophysical nucleosynthesis, solar particle acceleration, the chemical composition of the planets and other bodies of the solar system, the structure of our galaxy, the origin and dynamic pressure effects of the cosmic rays, high energy particles and energetic processes in other galaxies especially active ones, and the degree of matter-antimatter symmetry of the universe. The gamma-ray results of the forthcoming programs such as Gamma-I, the Gamma Ray Observatory, the gamma-ray burst network, Solar Polar, and very high energy gamma-ray telescopes on the ground will almost certainly provide justification for more sophisticated telescopes. These advanced instruments might be placed on the Space Platform currently under study by N.A.S.A.

Fichtel, C.↗

Marshall Space Flight Center Research and Technology Report 2017

This report features over 60 technology development and scientific research efforts that collectively aim to enable new capabilities in spaceflight, expand the reach of human exploration, and reveal new knowledge about the universe in which we live. These efforts include a wide array of strategic developments: launch propulsion technologies that facilitate more reliable, routine, and cost effective access to space; in-space propulsion developments that provide new solutions to space transportation requirements; autonomous systems designed to increase our utilization of robotics to accomplish critical missions; life support technologies that target our ability to implement closed-loop environmental resource utilization; science instruments that enable terrestrial, solar, planetary and deep space observations and discovery; and manufacturing technologies that will change the way we fabricate everything from rocket engines to in situ generated fuel and consumables.

Research and Technology Report↗

Tangerine Dream: Observations of Titan from the Earth

From its discovery in 1655 by the Dutch astronomer Christiaan Huygens, Titan perplexed and confounded Earth-based astronomers for three centuries with its stubborn refusal to yield virtually any clues about its nature. Until the Voyager 1 1980, even fundamentals such as its true diameter, surface pressure, and major atmospheric gas were uncertain [1]. Most of the information we now know about Titan has been wrestled at great expense of time and effort by three spacecraft visitors: Voyager 1, Cassini and Huygens. So why then continue to bother with Earth-based telescopic observations? In this review talk I will describe how significant clues about Titan’s atmospheric composition began to emerge from ground-based observations in the 1940s through 1970s, in the run-up to the revolutionary Voyager 1 flyby. These included the discovery of methane [2], and other significant hydrocarbons including ethane and acetylene in Titan’s stratosphere [3, 4]. Further ground and space-based telescopic work in the 1980s and 1990s revealed the presence of the fourth most abundance gas, carbon monoxide [5], spotted for the first time the bright continent on Titan’s leading hemisphere now known as Xanadu [6], and the comings and goings of bright tropospheric clouds [7]. The Cassini-Huygens mission of 2004-2017 [8, 9] greatly expanded our knowledge of Titan, including the first in situ measurements of the atmosphere and detailed imaging of the surface. However in the two-decades long gap before the next mission, Dragonfly, reaches Titan we are finding new ways to further our knowledge of Titan using the current generation of telescopes and instruments. With high-resolution spectroscopy at infrared and sub-millimeter wavelengths we are finding new chemical constituents in the atmosphere, and even measuring wind fields at middle altitudes. I will conclude by discussing how the next generation of Earth and space-based telescopes and instruments promises yet more breakthroughs via astronomy, including with large aperture 30 and 40 meter class telescopes that will become available in the late 2020s, and spectroscopy with airborne

Titan↗

Implementation of data citations and persistent identifiers at the ORNL DAAC

A requirement of data archives is that data holdings can be easily discovered, accessed, and used. One approach to improving data discovery and access is through data citations coupled with Digital Object Identifiers (DOI). The Oak Ridge National Laboratory Distributed Active Archive Center (ORNL DAAC) since 1998 has issued data citations that have been accepted and used in peer-reviewed journals. Citation elements established by the ORNL DAAC are similar to those used for journal articles (authors, year, product title, and information to locate), and beginning in 2007 included a DOI that is persistent, actionable, specific, and complete. The approach used at the ORNL DAAC also allows for referring to subsets of the data, by including within the citation the temporal and spatial extent, and parameters used. Data citations allow readers to find data and reproduce the results of the research article, and also use those data to test new hypotheses, design new sample collections, or construct or evaluate models. The ORNL DAAC uses a manual method to compile data citations and has developed a database that links research articles and their use of specific ORNL DAAC data products. Automation of the data citation compilation process, as is the case for articles, will enable data citations to become a more common practice. In addition to enhancing discovery and access of the data used in a research article, the citation gives credit to data generators, data centers and their funders, and, through citation indices, determine the scientific impact of a data set.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Nucleus: A pilot project

The proposal is to provide institutional infrastructure that facilitates management of research projects, research collaboration, and management, preservation, and discovery of data. Deploying such infrastructure will amplify the effectiveness, efficiency, and impact of research, as well as assist researchers in regards to compliance with both data management mandates and LANL security policy. This will facilitate discoverability of LANL research both within the lab and external to LANL.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Shedding light on a Group IV (ECF11) alternative σ factor

This year marks the 50 th anniversary of the discovery of σ 70 as a protein factor that was needed for bacterial RNA polymerase to accurately transcribe a promoter in vitro. It was 25 years later that the Group IV alternative σs were described as a distinct family of proteins related to σ 70 . In the intervening time, there has been an ever-growing list of Group IV σs, numbers of genes they transcribe, insight into the diverse suite of processes they control, and appreciation for their impact on bacterial lifestyles. This work summarizes knowledge of the Rhodobacter sphaeroides σ E -ChrR pair, a member of the ECF11 subfamily of Group IV alternative σs, in protecting cells from the reactive oxygen species, singlet oxygen. It describes lessons learned from analyzing ChrR, a zinc-dependent anti-σ factor, that are generally applicable to Group IV σs and relevant to the response to single oxygen. This MicroReview also illustrates insights into stress responses in this and other bacteria that have been acquired by analyzing or modeling the activity of the σ E -ChrR across the bacterial phylogeny.

59 BASIC BIOLOGICAL SCIENCES↗