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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Sequential multidimensional heteroepitaxy of chalcogen-sharing 3D ZnSe and 2D MoSe 2 with quasi van der Waals interface engineering

Two-dimensional (2D) materials are emerging as a promising platform for epitaxial growth, largely free from the constraints of lattice constant and thermal expansion coefficient mismatches. Among them, transition metal dichalcogenides (TMDs), known for their superior electrical properties, are ideal for ultrathin semiconductor applications. Their unique epitaxial characteristics enable seamless integration with 3D materials, facilitating the development of gate stacks and heterojunction devices. In this regard, developing a process for growing high-quality 3D epitaxial materials before and after the growth of 2D TMDs and understanding the 2D/3D interface are crucial. This study demonstrates the sequential growth of fully epitaxial ZnSe/MoSe 2 /ZnSe heterostructures using metal-organic chemical vapor deposition. ZnSe and MoSe 2 , sharing chalcogen elements, enable large-area quasi van der Waals epitaxy with sharp interfaces without intermediate phase. Multiscale analysis involving transmission electron microscopy and density functional theory calculation reveals lattice commensurability, van der Waals gaps, termination, and interfacial reconstruction. Understanding these interactions is crucial for advancing multidimensional integration of 2D and 3D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Clean 2D superconductivity in a bulk van der Waals superlattice

Alternative route to a 2D superconductor Single layers of transition metal dichalcogenides exhibit exotic properties, including superconductivity. The usual route to obtaining such samples is to exfoliate a three-dimensional (3D) crystal. Devarakonda et al. instead grew a superlattice comprising alternating layers of the transition metal dichalcogenide hexagonal NbS 2 and the material Ba 3 NbS 5 (see the Perspective by Schoop). The inert Ba 3 NbS 5 layers serve to dissociate the superconducting NbS 2 layers from one another, resulting in 2D superconductivity with high carrier mobility. The combination of high mobility and reduced dimensionality may give rise to exotic quantum phases. Science , this issue p. 231 see also p. 170

Science & Technology - Other Topics↗
DOE OSTI2021

Excess deaths reveal unequal impact of COVID-19 in Ecuador

Latin America has struggled to control the transmission of COVID-19. Comparison of excess death (ED) rates during the pandemic reveals that Ecuador is among the highest impacted countries. In this analysis, we update our previous findings with the most complete all-cause mortality records available for 2020, disaggregated by sex, age, ethnicity and geography. Our study shows that in 2020, Ecuador had a 64% ED rate (95% CI 63% to 65%) or 64% more deaths than expected. Men had a higher ED rate, 75% (95% CI 73% to 76%), than women’s 51% (95% CI 49% to 52%), and this pattern of higher EDs for men than women held for most age groups. The only exception was the 20–29 age group, where women had 19% more deaths, compared to 10% more deaths for men, but that difference is not statistically significant. The analysis provides striking evidence of the lack of COVID-19 diagnostic testing in Ecuador: the confirmed COVID-19 deaths in 2020 accounted for only 21% of total EDs. Our significant finding is that indigenous populations, who typically account for about 5% of the deaths, show almost four times the ED rate of the majority mestizo group. Indigenous women in each age group have higher ED rates than the general population and, in ages between 20 and 49 years, they have higher ED rates than indigenous men. Indigenous women in the age group 20–29 years had an ED rate of 141%, which is commensurate to the ED rate of indigenous women older than 40 years.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Measuring the electron Yukawa coupling via resonant s-channel Higgs production at FCC-ee

The Future Circular Collider (FCC-ee) offers the unique opportunity of studying the Higgs Yukawa coupling to the electron, \(y_\mathrm {e}\) , via resonant s -channel production, \(\mathrm {e^+e^-}\rightarrow \mathrm {H}\) , in a dedicated run at \(\sqrt{s} = m_\mathrm {H}\) . The signature for direct Higgs production is a small rise in the cross sections for particular final states, consistent with Higgs decays, over the expectations for their occurrence due to Standard Model (SM) background processes involving \(\mathrm {Z}^*\) , \(\gamma ^*\) , or t -channel exchanges alone. Performing such a measurement is remarkably challenging for four main reasons. First, the low value of the e \(^\pm \) mass leads to a tiny \(y_\mathrm {e}\) coupling and correspondingly small cross section: \(\sigma _\mathrm {ee\rightarrow H} \propto m_\mathrm {e}^2 = 0.57\) fb accounting for initial-state \(\gamma \) radiation. Second, the \(\mathrm {e^+e^-}\) beams must be monochromatized such that the spread of their centre-of-mass (c.m.) energy is commensurate with the narrow width of the SM Higgs boson, \(\varGamma _\mathrm {H} = 4.1\) MeV, while keeping large beam luminosities. Third, the Higgs mass must also be known beforehand with a few-MeV accuracy in order to operate the collider at the resonance peak, \(\sqrt{s} = m_\mathrm {H}\) . Last but not least, the cross sections of the background processes are many orders-of-magnitude larger than those of the Higgs decay signals. A preliminary generator-level study of 11 Higgs decay channels using a multivariate analysis, which exploits boosted decision trees to discriminate signal and background events, identifies two final states as the most promising ones in terms of statistical significance: \(\mathrm {H}\rightarrow gg\) and \(\mathrm {H}\rightarrow \mathrm {W}\mathrm {W}^*\!\rightarrow \ell \nu \) + 2 jets. For a benchmark monochromatization with 4.1-MeV c.m. energy spread (leading to \(\sigma _\mathrm {ee\rightarrow H} = 0.28\) fb) and 10 ab \(^{-1}\) of integrated luminosity, a \(1.3\sigma \) signal significance can be reached, corresponding to an upper limit on the e \(^\pm \) Yukawa coupling at 1.6 times the SM value: |y e | < 1.6|y e SM | at 95% confidence level, per FCC-ee interaction point per year. Directions for future improvements of the study are outlined.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Baselining Activity and Stability of ORR Catalysts and Electrodes for Proton Exchange Membrane Fuel Cells for Heavy-Duty Applications

Activity and stability of electrodes with Pt and PtCo alloy catalysts supported on high surface area carbon, hereafter to as a-Pt/C and d-PtCo/C, were evaluated for heavy-duty applications. Both catalysts had nearly identical Pt loading (50-wt% Pt on carbon and 0.25 mg Pt cm −2 ) and had undergone thermal treatment to stabilize them by growing the average particle size to 4–5 nm. Both were subjected to 90,000 (90 k) standard accelerated stress tests (AST) cycles consisting of 0.6–0.95 V square wave potentials, 3-s hold at upper and lower potential limits in H 2 /N 2 at 1.5 atm, 80 °C and 100% RH. Test protocols were developed to monitor the performance losses and characterize them in terms of activity for the oxygen reduction reaction (ORR), oxygen transport in the electrode and proton transport in the membrane and cathode catalyst layer. Despite the nearly double initial ORR activity, the PtCo/C electrode degraded faster due to the leaching of Co from the catalyst that had started even before the imposition of the AST potential cycles. Commensurate with Co leaching, Co poisoning of ionomer is responsible for the inferior performance of d-PtCo/C electrode at high current densities both before and after AST.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Skyrmion soliton motion on periodic substrates by atomistic and particle-based simulations

Abstract We compare the dynamical behavior of magnetic skyrmions interacting with square and triangular defect arrays just above commensuration using both atomistic and particle-based models. Under applied drives, the initial motion is a kink traveling through the pinned skyrmion lattice. For the square defect array, both models agree well and show a regime in which the soliton motion is locked along 45°. The atomistic model also produces locking of a soliton along 30°, which is absent in the particle-based model. For the triangular defect array, the atomistic model exhibits 30° soliton motion over a wide region of external current values. In contrast, the particle-based model gives 45° soliton motion over a small range of external driving force values. The difference arises because the nondeforming particle model facilitates meandering skyrmion orbits while the deformable atomistic model enables stronger skyrmion-skyrmion interactions that reduce the meandering. Our results indicate that soliton motion through pinned skyrmion lattices on a periodic substrate is a robust effect.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

In-situ digital image correlation and thermal monitoring in directed energy deposition additive manufacturing

As in welding, directed energy deposition (DED) additive manufacturing (AM) generates complex residual stresses and distortions commensurate with the complexity of the scan pattern used for deposition. To date, measuring DED distortions on complex geometries has only been achieved post process, discarding the complex thermomechanical history that leads to that final material state. In this work, surround stereo digital image correlation (DIC) is used to 3D map surfaces and strain tensors in-situ in a powder-blown laser DED system. Infrared thermography is then projected onto these surfaces to record the full thermomechanical history of printed parts. DIC presents a unique challenge to DED AM, as no part exists at the beginning of deposition, which (a) prevents application of an appropriate speckle pattern and (b) denies the user a zero strain reference frame. Solutions to these problems are proposed and their limitations explored herein. In sum, this work presents a relatively low-cost solution to monitoring and optimizing the unique temporal artifacts induced by complex scan strategies that was previously unobtainable.

42 ENGINEERING↗
DOE OSTI2021

Asymmetric high energy dual optical parametric amplifier for parametric processes and waveform synthesis

We report on an asymmetric high energy dual optical parametric amplifier (OPA) which is capable of having either the idlers, signals, or depleted pumps, relatively phase locked at commensurate or incommensurate wavelengths. Idlers and signals can be locked on the order of 200 mrad rms or better, corresponding to a 212 as jitter at λ =2 µ m. The high energy arm of the OPA outputs a combined 3.5 mJ of signal and idler, while the low energy arm outputs 1.5 mJ, with the entire system being pumped with a 1 kHz, 18 mJ Ti:Sapphire laser. Both arms are independently tunable from 1080 nm-2600 nm. The combination of relative phase locking, high output power and peak intensity, and large tunability makes our OPA an ideal tool for use in difference frequency generation (DFG) in the strong pump regime, and for high peak field waveform synthesis in the near-infrared. To demonstrate this ability we generate terahertz radiation through two color waveform synthesis in air plasma and show the influence of the relative phase on the generated terahertz intensity. The ability to phase lock multiple incommensurate wavelengths at high energies opens the door to a multitude of possibilities of strong pump DFG and waveform synthesis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Stochastic equilibrium Raman spectroscopy (STERS)

In this manuscript, we propose a new method for cavity- and surface-enhanced Raman spectroscopy (SERS) with improved temporal resolution in the measurement of stochastic Raman spectral fluctuations. Our approach combines Fourier spectroscopy and photon correlation to decouple the integration time from the temporal resolution. Using statistical optics Monte Carlo simulations, we establish the relationship between time resolution and Raman signal strength, revealing that typical Raman spectral fluctuations, commensurate with molecular conformational dynamics, can theoretically be resolved on micro- to millisecond timescales. The method can further extract average single-molecule dynamics from small sub-ensembles, thereby potentially mitigating challenges in achieving strictly single-molecule isolation on SERS substrates.

Cobb-Bruno, Colburn [University of California, Ber↗
DOE OSTI2020

Controlling light emission by engineering atomic geometries in silicon photonics

By engineering atomic geometries composed of nearly 1000 atomic segments embedded in micro-resonators, we observe Bragg resonances induced by the atomic lattice at the telecommunication wavelength. The geometrical arrangement of erbium atoms into a lattice inside a silicon nitride (SiN) microring resonator reduces the scattering loss at a wavelength commensurate with the lattice. We confirm dependency of light emission to the atomic positions and lattice spacing and also observe Fano interference between resonant modes in the system.

42 ENGINEERING↗
DOE OSTI2020

Condensation of indirect excitons

An indirect exciton (IX), also known as an interlayer exciton, is a bound pair of an electron and a hole confi ned in spatially separated layers. Due to their long lifetimes, IXs can cool below the temperature of quantum degeneracy. This provides an opportunity to experimentally study cold composite bosons. This article provides an overview of our studies of cold IXs, presenting spontaneous coherence and Bose–Einstein condensation of IXs and phenomena observed in the IX condensate, including the spatially ordered exciton state, commensurability effect of exciton density wave, spin textures, Pancharatnam–Berry phase, long-range coherent spin transport, and interference dislocations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Mulan: a part-per-million measurement of the muon lifetime and determination of the Fermi constant

The part-per-million measurement of the positive muon lifetime and determination of the Fermi constant by the MuLan experiment at the Paul Scherrer Institute is reviewed. The experiment used an innovative, time-structured, surface muon beam and a near-4 \pi π , finely-segmented, plastic scintillator positron detector. Two in-vacuum muon stopping targets were used: a ferromagnetic foil with a large internal magnetic field, and a quartz crystal in a moderate external magnetic field. The experiment acquired a dataset of 1.6 \times 10^{12} 1.6 × 10 12 positive muon decays and obtained a muon lifetime \tau_{\mu} = 2\, 196\, 980.3(2.2) τ μ = 2 196 980.3 ( 2.2 ) ~ps (1.0~ppm) and Fermi constant G _F = 1.166\, 378\, 7(6) \times 10^{-5} F = 1.166 378 7 ( 6 ) × 10 − 5 GeV ^{-2} − 2 (0.5~ppm). The thirty-fold improvement in \tau_{\mu} τ μ has proven valuable for precision measurements in nuclear muon capture and the commensurate improvement in G _F F has proven valuable for precision tests of the standard model.

Carey, Rebecca↗
DOE OSTI2020

Algorithms and Statistical Models for Scientific Discovery in the Petabyte Era

The field of astronomy has arrived at a turning point in terms of size and complexity of both datasets and scientific collaboration. Commensurately, algorithms and statistical models have begun to adapt --- e.g., via the onset of artificial intelligence --- which itself presents new challenges and opportunities for growth. This white paper aims to offer guidance and ideas for how we can evolve our technical and collaborative frameworks to promote efficient algorithmic development and take advantage of opportunities for scientific discovery in the petabyte era. We discuss challenges for discovery in large and complex data sets; challenges and requirements for the next stage of development of statistical methodologies and algorithmic tool sets; how we might change our paradigms of collaboration and education; and the ethical implications of scientists' contributions to widely applicable algorithms and computational modeling. We start with six distinct recommendations that are supported by the commentary following them. This white paper is related to a larger corpus of effort that has taken place within and around the Petabytes to Science Workshops (https://petabytestoscience.github.io/).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Optimizing an Integrated Renewable-Electrolysis System

Hydrogen is a versatile energy carrier that is used in a wide variety of chemical and industrial processes. Producing hydrogen using electrolysis can enable integration of multiple sectors including electricity, heating, and industrial sectors; however, the cost of producing hydrogen from electrolysis remains a challenge for encouraging greater adoption. With growing amounts of renewable generation on the California grid, there is downward pressure on wholesale electricity prices, particularly during the afternoon from photovoltaics (PV). These lower, or even potentially negative prices, challenge the business cases for new and existing PV plants. In addition, as the grid transitions to less flexible generation, there is greater need for system flexibility. To help improve the economics for both solar PV and hydrogen production using electrolyzers, we explore the benefit of combining PV and electrolysis systems. The optimal breakeven hydrogen production cost for six unique market participation configurations is calculated at six candidate locations where PV is already installed. The six market configurations include islanded, separated, retail, net energy metering (NEM), hybrid retail/wholesale and wholesale. Using the Revenue Operation and Device Optimization Model (RODeO) model, the optimal breakeven hydrogen price over the lifetime of the equipment is calculated. The cost includes production, storage, and compression in preparation for gaseous delivery trucks. Revenue streams include the sale of hydrogen, low carbon fuel standard (LCFS) credits, renewable electricity sold to the grid, and Renewable Energy Credits (REC). The costs included are the electricity costs, capital and fixed operation and maintenance cost (FOM) for the electrolyzer, PV, and storage and compression systems as well as taxes and financing costs. In addition, cost reductions are achieved through retail and wholesale rate optimization, by which electricity is purchased at the lowest price and sold, if possible, at the highest price. For all locations, the breakeven hydrogen production cost results show that, in the order of decreasing cost, the system configurations are islanded (highest), separated, NEM, retail, hybrid retail/wholesale, and wholesale (lowest). The resulting system design balances between the capital and maintenance cost components, the operation costs (i.e., electricity costs) and the additional market revenues. The integration of solar PV and electrolysis is shown to provide a mutually beneficial relationship. For PV, integration with electrolysis offers the potential to hedge against wholesale market price volatility, and integration with electrolysis may offer the potential to defer or avoid transmission investment to deliver power to the point-of-use and instead use it on-site. When compared with SMR without considering any renewable hydrogen premiums, this study finds that PV + Electrolysis systems with current costs are likely not competitive; however, with cost reductions for electrolysis equipment consistent with DOE projections, it was found that systems with wholesale market access would be competitive, largely on account of both low capital costs and low-cost electricity. The electrolysis units can provide greater flexibility than is required based on retail rate optimization, so there is an opportunity for a utility or CAISO to increase system flexibility with PV + Electrolysis systems in return for commensurate compensation. In this way, there are potentially several solutions that fall between the hybrid configuration and the wholesale configuration that could provide sufficient compensation for a PV + Electrolysis unit to compete with SMR while also providing greater flexibility to the grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Defending the Homeland: Growing Foreign Challenges to the U.S. Missile Defense Posture

The Office of the Secretary of Defense (OSD) for Policy requested that Lawrence Livermore National Laboratory conduct a Congressionally directed study on homeland missile defense, pursuant to Section 1692 of the fiscal year 2020 National Defense Authorization Act. In accordance with the statutory language, this study considers whether the security benefits obtained by deployment of homeland missile defenses of the United States are undermined or counterbalanced by adverse reactions of potential adversaries, and considers the effectiveness of homeland missile defense efforts of the United States to deter the development of ballistic missiles. Almost a half-century has elapsed since the United States and the Soviet Union signed the Anti-Ballistic Missile (ABM) Treaty, and almost two decades since the former withdrew. Since withdrawing, the United States has sought to develop and deploy a layered missile defense system to defend against regional threats to U.S. and allied interests abroad and to counter limited threats to the U.S. homeland. As such, missile defense supports key national defense policy objectives. Protecting the U.S. homeland, forces abroad, allies, and partners. Deterring attacks against the United States, its allies, and partners. Assuring allies an strengthening U.S. diplomatic activities in peacetime and crisis. We offer five key findings: 1. The primary benefit of the Ground-based Midcourse Defense (GMD) system is the protection it provides the U.S. homeland against a limited but evolving rogue-state missile threat. While this system has never been tested in combat, it appears thus far to have effectively paced North Korea’s development and deployment of intercontinental ballistic missiles (ICBMs). In the absence of such a defensive capability, the United States would likely have been more heavily exposed to North Korean actions, would have operated at a much higher-risk posture, and would have had less negotiating room with which to navigate coercive tactics and crises. Its allies would have been more concerned about U.S. willingness in time of crisis and war to run the risks of protecting them. The GMD system also serves as a hedge against Iranian breakout. 2. Potential adversaries continue to develop long-range ballistic missiles despite deployment of a U.S. homeland missile defense system. This includes both rogue states and major power rivals whose long-range missile programs predated the deployment of U.S. missile defenses. While North Korea has continued its long-range missile developments and achieved an intercontinental capability, Iran has not yet reached this threshold. The broader proliferation of long-range missiles anticipated in the late 1990s has not materialized. 3. While Russia has used the existence of a U.S. homeland missile defense system as a justification for its substantial and continuing weapon modernization program, neither Russian force modernization nor the limited U.S. homeland missile defense system has altered the strategic balance. Russia has long considered U.S. missile defenses—both theater and homeland—as directed against its strategic forces and as a capability that could rapidly advance, thereby eroding Russian confidence in its nuclear deterrent. Russia’s political and military actions appear excessive and negatively impact areas such as arms control, but they do not undermine the primary benefit of the U.S. system cited in Key Finding 1. 4. China’s expansion and diversification of nuclear and missile forces has been influenced by its concerns about U.S. homeland missile defense, but those concerns are only one of many factors in China’s force planning. Although China’s actions to preserve and expand its assured retaliation prospects have not fundamentally altered the strategic balance, its buildup and lack of transparency about its force modernization goals are troubling. Taken together, the aggregate pattern of China’s modernization activities over the past two decades strongly suggests a concerted effort to develop a modern military force commensurate with its intended geopolitical status. Whatever China’s legacy concerns over the survivability of its strategic nuclear forces, its ability to overwhelm the GMD system appears intact today and will be further strengthened in the years ahead as it continues its long-term modernization program. China’s political and military actions negatively affect U.S. security interests but do not undermine the primary benefit of the U.S. system cited in Key Finding 1. 5. The basic finding that benefits have not so far been undermined by adverse reactions is a function of circumstances that are increasingly in flux. The existing GMD-centered system is under increasing pressure from the pace and scope of North Korean missile deployments. The proposed “layered” system seeks to mitigate this impending capability gap in the near term and to complement future capabilities, such as the Next Generation Interceptor, when they come online. Given the pace of U.S. missile defense developments since 2000, it is possible that adversary advances in capability will outpace the U.S. system’s ability to adapt. Additionally, because this layered system is in principle more readily scaled, it will almost certainly be viewed skeptically by China and Russia. In a context of growing great-power security competition, the Department of Defense (DoD) should consider undertaking a broader net assessment of the U.S., Russian, and Chinese force balance.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Robust Molecular Predictive Methods for Novel Polymer Discovery and Applications

Polymeric materials are ubiquitous in modern society and they play an instrumental role in almost all industries, undoubtedly including the energy and environment sectors. Increased demand of energy and awareness to sustainability both necessitates the development of novel polymers with enhanced properties. Unfortunately, their structural and behavioral complexity render such discovery challenging and impeded. To address this problem, scientists are developing various computational modeling techniques and leveraging their power to depict the relationship between structural characteristics of polymers and their properties (such as rheological behaviors), and use such prediction to guide the design and syntheses of novel polymeric materials with enhanced performances. Unfortunately, predicting the relationships between polymer structure and composition with rheological properties via atomistic modeling is still a major challenge because of the extended time and length scales involved. Studying dynamic shear viscosity and linear viscoelasticity using molecular models requires capabilities that have been elusive, including representation of large molecular weight chains with an effective internal scale capable of describing entanglement, shear-rates that are in the s-1 scale with accurate quantitative stresses, and chemically-realistic combinations of both homogeneous and heterogeneous systems. Motivated by these unmet challenges, the overall technical objective of this DOE-STTR Phase II project is to develop robust molecular predictive methods for advanced polymer discovery and applications and especially for designing and demonstrating the “smart” polymer-based waterflooding enhanced oil recovery (EOR) process. In particular, we apply state-of-the-art molecular modeling methods developed by our academic partner, Materials Stimulation Center (MSC) at California Institute of Technology (Caltech), to facilitate and accelerate the experimental discovery processes. During the Phase I of this project, we had focused on development and demonstration of the molecular modeling methods to describe rheological properties of non-Newtonian polymer fluids, and to improve our fundamental understandings of shear-thickening mechanism and kinetics. In Phase II, we further apply the theoretical models to guide our experimental programs to improve our design of smart rheology modifier (SRM) polymers and their optimization for EOR. Specifically, we have three objectives in the Phase II study: (1) to further improve out computational modeling methods, coupling with the advanced machine learning algorithms; (2) to develop cost-effective and efficient SRM-flooding process suitable for EOR applications under typical reservoir conditions; and (3) to further explore the application of our molecular predictive models for innovative material discovery in other industrial applications. The recent development of our multiscale predictive framework allows the successful prediction of rheological properties from the chemical structure for polymers of experimentally relevant molecular weights, and provides an in-silico machine learning engine for screening novel compositions and structures with optimized non-Newtonian response, required for both shear-thinning and shear-thickening applications. Our framework provides: (1) procedures and tools for systematic coarsening from atomistic models and reverse mapping of coarse-grain models to atomistic, (2) unique ab initio methods to characterize the atomistic origin of colloidal and interfacial interactions and phenomena, (3) systematic structure and composition builders based on practical descriptors that drive rheological changes in polymer melts and diluted polymer mixtures, (4) a rheological properties engine capable of predicting viscosity in the zero-shear limit and under realistic dynamic conditions (for shear-rates commensurate with experiments) for large heterogeneous systems, (5) coarse-grain force fields with improved non-bond descriptions based on accurate quantum mechanics, (6) an in-silico screening machine learning engine that feeds from the systematic model builders to cover the descriptors search space, computes the rheological properties from converged trajectories spanning sub-milliseconds and ranks them for each structure/composition using an automated viscosity-vs-shear rate fitness function that can be tuned for shear-thickening, shear-thinning and other rheological responses.

02 PETROLEUM↗
DOE OSTI2021

Safety and Security Defense-in-Depth for Nuclear Power Plants

This report describes the risk-informed technical elements that will contribute to a defense-in-depth assessment for cybersecurity. Risk-informed cybersecurity must leverage the technical elements of a risk-informed approach appropriately in order to evaluate cybersecurity risk insights. HAZCADS and HAZOP+ are suitable methodologies to model the connection between digital harm and process hazards. Risk assessment modeling needs to be expanded beyond HAZCADS and HAZOP+ to consider the sequence of events that lead to plant consequences. Leveraging current practices in PRA can lead to categorization of digital assets and prioritizing digital assets commensurate with the risk. Ultimately, the culmination of cyber hazard methodologies, event sequence modeling, and digital asset categorization will facilitate a defense-in-depth assessment of cybersecurity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

DOE Plasma Science Center - Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems (Final Report DE-SC0001939)

Low temperature plasmas (LTPs) are the plasmas of electron-volt (eV) physics and eV technologies. LTPs have characteristic electron temperatures of a few eV and fractional ionizations that are typically small. Since LTPs have electron temperatures commensurate with the threshold energies of excited states in neutral atoms and molecules, power transfer from electrons to these atoms and molecules efficiently produces activated species (e.g., radicals, excited states, photons). Acceleration of ions in the sheaths of LTPs to energies of tens to hundreds of eV enable activation of surface modifying processes – sputtering, etching, deposition. With such properties, LTPs are often and beneficially used in technological devices, ranging from etching and deposition in microelectronics and solar cell fabrication, to hardening of surgical instruments. LTPs harbor fundamental science issues that are intellectually challenging and rewarding. At the same time, there are enormous societal benefits that are enabled by LTPs. The entire present-day and future information technology infrastructure owes its very existence to LTPs. Renewable energy sources, such as solar cell arrays, could not be economically produced in the absence of deposition and etching by LTPs. In acknowledgment of the importance of LTPs, the DOE Office of Fusion Energy Sciences supported the Plasma Science Center for Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems from August 2009 to July 2021, consisting of an initial 5-year grant, 3 funded extensions and 2 no-cost extensions. This is the final report of the Center in which the productivity of the Center is discussed in terms of publications, impact and personnel. High-lights of the research performed in the Center are provided.

36 MATERIALS SCIENCE↗