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This review summaries recent progress in the luminescent detection and adsorptive removal of harmful gases and vapors by metal–organic frameworks, as well as the principles and strategies guiding the design of these materials.
This Implementation Guide describes the principles of Cyber-Informed Engineering (CIE) and outlines questions that engineering teams should consider during each phase of a system's lifecycle to effectively employ these principles. It describes what it means to engineer systems in a cyber-informed way, rather than offering a comprehensive, step-by-step process or procedure for CIE implementation. This guide complements - but does not replace - the application of cybersecurity standards or practices currently in place within an organization. Engineers and technicians that design critical energy infrastructure installations can use this Implementation Guide to integrate the 12 principles of CIE into each phase of the engineering lifecycle, from concept to retirement. The guide is aimed at system or design engineers, rather than software engineers or operational cybersecurity practitioners. The engineers who design, build, operate, and maintain the physical infrastructure are best positioned to leverage a system's engineering design to diminish the severity of cyber attacks or digital technology failures. CIE expands cybersecurity decisions into the engineering space, not by asking engineers to become cyber experts, but by calling on engineers to apply engineering tools and make engineering decisions that improve cybersecurity outcomes. CIE examines the engineering consequences that a sophisticated cyber attacker could achieve and drives engineering changes that may provide deterministic mitigations to limit or eliminate those consequences.
This Implementation Guide describes the principles of Cyber-Informed Engineering (CIE) and outlines questions that engineering teams should consider during each phase of a system’s lifecycle to effectively employ these principles. It describes what it means to engineer systems in a cyber-informed way, rather than offering a comprehensive, step-by-step process or procedure for CIE implementation. This guide complements—but does not replace—the application of cybersecurity standards or practices currently in place within an organization. Engineers and technicians that design critical energy infrastructure installations can use this Implementation Guide to integrate the 12 principles of CIE into each phase of the engineering lifecycle, from concept to retirement. The guide is aimed at system or design engineers, rather than software engineers or operational cybersecurity practitioners. The engineers who design, build, operate, and maintain the physical infrastructure are best positioned to leverage a system’s engineering design to diminish the severity of cyber attacks or digital technology failures. CIE expands cybersecurity decisions into the engineering space, not by asking engineers to become cyber experts, but by calling on engineers to apply engineering tools and make engineering decisions that improve cybersecurity outcomes. CIE examines the engineering consequences that a sophisticated cyber attacker could achieve and drives engineering changes that may provide deterministic mitigations to limit or eliminate those consequences.
Li dendrites are known to cause deterious, and in many cases catastrophic, effect on the performance of Li rechargeable batteries. However, the mechanistic failure mechanism of cathodes upon in contact with Li metal is far from clear. In this study, using in situ transmission electron microscopy, we directly visualize at an atomic scale the interaction of Li dendrites with well-defined, epitaxial thin films of LiCoO2, the most widely used cathode material. We show that a spontaneous and prompt chemical reaction is trigged once the Li contact is made, leading to expansion and amorphization of the LiCoO2 structure, with Li2O and Co metal being the final reaction products. A topotactic phase transition is identified close to the reaction front, resulting in the formation of CoO as a metastable intermediate. Dynamic structural and chemical imaging in combination with ab inito simulations reveal that a high density of antiphase grain boundaries are formed at the reaction front, which are critical for enabling the short-range topotactic reactions and long-range Li propagation. The fundamental insights are of general importance in mitigating Li dendrites related issues and guiding the design principle for more robust energy materials.
Abstract There appears to be a growing decoupling between the conditions that infrastructures were designed for and today’s rapidly changing environments. Infrastructures today are largely predicated on the technologies, goals, and governance structures from a century ago. While infrastructures continue to deliver untold value, there is growing evidence that these critical, basic, and lifeline systems appear ill-equipped to confront the volatility, uncertainty, accelerating conditions, and complexity that define them and their changing environments. Innovative and disruptive first principles are needed to guide infrastructures in the Anthropocene. Drawing from emerging infrastructure research and disciplines that appear better able to confront disruption and change, a novel set of first principles are identified: (1) Plan for complex conditions and surprise; (2) Recouple with agility and flexibility; (3) Govern for exploration and instability; (4) Build consensus as control decentralizes; (5) Restructure to engage with porous boundaries; and, (6) Cyberthreat planning is now mission critical. These principles should guide infrastructure planning recognizing the changing nature and increasingly obsolete boundaries that have defined engineered systems in the modern era.
Fundamental optical concepts are utilized across all fields of scientific instrumentation. In the case of beam-like systems in neutron scattering instrumentation (low-divergence trajectories taken over long distances), quantities describing a system can be scaled into dimensionless figures of merit that convey performance characteristics and geometric limits. Furthermore, this first-principles approach facilitates a straight forward means by which to tailor an optical system to a defined source-sample configuration, as well as further inform guide surface shapes and reflectivity requirements. These principles will be presented and applied incorporated to examples showing their relevance to practical applications and future instrumentation.
We report on a 30-month design study for a first-of-a-kind (FOAK) demonstration plant that would be built at a site near Meridian, Mississippi, to coprocess lignite coal and woody biomass into jet fuel. The design uses an oxygen-blown TRIG™ gasifier developed by KBR and Southern Company. Fischer-Tropsch conversion of the syngas produces synthetic paraffinic kerosene (SPK) as the primary product, plus naphtha. Other co-products include electricity sold to the grid and CO 2 sold for use in enhanced oil recovery (EOR). Previous studies have identified coprocessing of various coals and biomass with CO 2 capture as promising options for cost-competitive production of low net lifecycle greenhouse gas (GHG) emissions synthetic fuels. The effort reported here goes beyond earlier studies in the level of detail in process design and cost estimation with the aim of improving the understanding of the economic prospects for lignite and woody biomass coprocessing systems. Key objectives in the design of the FOAK lignite/biomass-to-jet (LBJ) plant were to achieve net lifecycle GHG emissions for the SPK that are less than for conventional petroleum-derived jet fuel and to make process design and equipment selections such that the plant could be built and operated in the near term, e.g., before 2025. The process design was developed by researchers at Princeton University and the University of Queensland and validated by engineers at the WorleyParsons Group (WP). Commercial vendors provided design and cost estimates for several major plant components. Bare-erected capital costs and operating and maintenance costs were estimated by WP. The primary objective in building and operating the FOAK plant would be to demonstrate the technical viability of the LBJ concept as an essential first step toward launching commercial-scale plants in the longer term. With this in mind, the project team developed a set of principles to help guide the process design: the total plant cost should be less than 2 billion USD (to limit investment risk); the level of input biomass should be both proportionally significant to reflect biomass/lignite co-gasification and sufficient to achieve GHG emissions goals; process design decisions and vendor/equipment selections should prioritize the likelihood of technical success over minimizing the cost of jet fuel production. The resulting FOAK plant design capacity is 1,551 metric t/d (45.5% moisture) lignite and 556 t/d (43.3% moisture) biomass, for a total input of 295 MW HHV , of which 25% is biomass. The design output is 1,252 actual barrels per day of liquids, of which 80% is SPK (62.3 MW LHV ) and 20% is naphtha (13.9 MW LHV ). It exports 15 MW e of electricity after satisfying a 38 MW e onsite auxiliary load. Additional products are 1,326 t/d of pressurized pipeline-quality CO 2 and 49 t/day of sulfuric acid (93 wt% H 2 SO 4 ). With thinnings from sustainably-managed southern pine plantations as the biomass, and with captured CO 2 stored underground via EOR, the net lifecycle emissions for the SPK product are estimated to be about one-quarter of those for petroleum-derived jet fuel. The bare-erected cost (BEC) estimated by WP for this plant is 588 million USD (2015). The authors’ best estimate of total plant cost (TPC) is 1,230 million USD, arrived at by assuming engineering, procurement and construction management services (20% of BEC), process 5 contingencies (35% of BEC), and project contingencies (35% of the sum of all other costs, i.e., 35% of 1.55xBEC). Not surprisingly, an annual discounted cash flow (DCF) analysis determined that it would be impossible to generate a positive net present value (NPV) over a wide range in key input assumptions. An SPK production cost subsidy of nearly 400/bbl USD over a 20-year plant life would be required to achieve zero NPV under a baseline set of assumptions (including 3% real weighted average cost of capital and a levelized crude oil price of 80/bbl USD). Alternatively, a capital grant in excess of the TPC value would also achieve zero NPV. The poor financial results reflect the small scale of the plant, the design principle to prioritize technical success, the levels of contingencies appropriate for the relatively early stage of project development, and the first-of-a-kind nature of the plant. Technology innovations, learning via construction and operating experience, alternative plant configurations, and larger scale should improve economics of future plants. To help understand these prospects, a preliminary analysis of N th -of-a-kind (NOAK) plants was developed, but with the limitation that plants would use only equipment components that for the most part are already commercial today: consideration of advanced, not-yet-commercial technologies and of R&D-driven improvements in existing technologies were beyond the scope of this analysis. The analysis found that a variety of NOAK plant designs that coprocess lignite and woody biomass to make jet fuel are unlikely to be economically competitive without subsidy even in the presence of a high future carbon tax or equivalent greenhouse gas mitigation policy. This conclusion applies to process configurations and input biomass/lignite ratios that result in net GHG emissions as high as those for petroleum-derived jet fuel and as low as zero. In contrast, encouraging results were found for plants processing only biomass. The economics of these “BECCS” plants (biomass energy with CCS) improve dramatically with the strength of carbon mitigation policies because of their strongly negative net GHG emissions. These findings do not imply that coal/biomass coprocessing strategies for making synfuels with CCS are not economically promising – only that, in the case of lignite, much more than a 25% biomass coprocessing rate would be needed. However, our analysis shows that all such systems are unlikely to be economic in the absence of a strong carbon mitigation policy. Future R&D driven technological innovations could modify this conclusion. Among other R&D priorities, an emphasis on better understanding and reducing plant auxiliary loads is warranted.
Understanding how insect‐derived biomaterials interact with light has led to new advances and interdisciplinary insights in entomology and physics. Leafhoppers are insects that coat themselves with highly ordered biological nanostructures known as brochosomes. Brochosomes are thought to provide a range of protective properties to leafhoppers, such as hydrophobicity and antireflectivity, which has inspired the development of synthetic brochosomes that mimic their structures. Despite recent progress, the high antireflective properties of brochosome structures are not fully understood. Herein, a combination of experiments and computational modeling is used to understand the structure‐, material‐, and polarization‐dependent optical properties of brochosomes modeled on the geometries found in three leafhopper species. The results qualitatively represent that light interference interaction with nanostructures naturally occurring in brochosomes is responsible for the spectral tuning and the asymmetric line shape of the reflectance spectra. Whereas prior work has focused on the computational modeling of idealized pitted particles, this work shows that light–matter interactions with brochosome structures can be tuned by varying the geometry of their cage‐like nanoscale features and by changing the arrangement of multiparticle assemblies. Broadly, this work establishes principles for the guided design of new optically active materials inspired by these unique insect nanostructures.
M Gidden conducted this work prior to joining PNNL and no DOE OFFICE OF SCIENCE, OTHER DOE, OTHER FEDERAL, OR PNNL OVERHEAD FUNDING is being used. Stabilizing and then drawing down global temperature requires achieving net-negative CO2 emissions globally. Carbon removal is needed to offset “hard-to-abate” sectors that remain sources of emissions at net-zero and beyond. We argue the use of scarce carbon removal resources should be guided by the principles enshrined in the Paris Agreement.
Band edge positions of semiconductors determine their functionality in many optoelectronic applications such as photovoltaics, photoelectrochemical cells and light emitting diodes. Here we show that band edge positions of lead sulfide (PbS) colloidal semiconductor nanocrystals, specifically quantum dots (QDs), can be tuned over 2.0 eV through surface chemistry modification. We achieved this remarkable control through the development of simple, robust and scalable solution-phase ligand exchange methods, which completely replace native ligands with functionalized cinnamate ligands, allowing for well-defined, highly tunable chemical systems. By combining experiments and ab initio simulations, we establish clear relationships between QD surface chemistry and the band edge positions of ligand/QD hybrid systems. We find that in addition to ligand dipole, inter-QD ligand shell inter-digitization contributes to the band edge shifts. As a result, we expect that our established relationships and principles can help guide future optimization of functional organic/inorganic hybrid nanostructures for diverse optoelectronic applications.
Chalcogenide-based aerogels, known as chalcogels, represent a novel class of nanoparticle-based porous amorphous materials characterized by high surface polarizability and Lewis base properties, exhibiting promising applications in clean energy and separation science. This work presents a K–Co–Mo–S x (KCMS) chalcogel as a highly efficient sorbent for heavy metal ions and details its sorption mechanisms. Its incoherent structure comprises Mo 2 V (S 2 ) 6 and Mo 3 IV S(S 6 ) 2 anion-like clusters with four- and six-coordinated Co–S polyhedra, forming a Co–Mo–S covalent network that hosts K + ions through electrostatic attraction. The interactions of KCMS with heavy metal ions, particularly Pb 2+ and Ag + , reveal that KCMS is exceptionally effective in removing these ions from ppm concentrations down to trace levels (≤5 ppb). KCMS rapidly removes Ag + (≈81.7%) and Pb 2+ (≈99.5%) within five minutes, achieving >99.9% removal within an hour, with a distribution constant K d ≥10 8 mL g -1 . KCMS exhibits an impressive removal capacity of 1378 mg g -1 for Ag + and 1146 mg g -1 for Pb 2+ , establishing it as one of the most effective materials known to date for heavy metal removal. This material is also effective for the removal of Ag + and Pb 2+ along with Hg 2+ , Ni 2+ , Cu 2+ , and Cd 2+ from various water sources even in the presence of highly concentrated and chemically diverse cations, anions, and organic species. Analysis of the post-interacted KCMS by synchrotron X-ray pair distribution function (PDF), X-ray photoelectron spectroscopy (XPS) and energy dispersive X-ray spectroscopy (EDS) revealed that the sorption of Pb 2+ , Ag + , and Hg 2+ mainly occurs by the exchange of K + and Co 2+ . Despite being amorphous, this material exhibits unprecedented ion-exchange mechanisms both for the ionically and covalently bound K + and Co 2+ , respectively. In conclusion, this discovery advances our knowledge of amorphous gels and guides material synthesis principles for the highly selective and efficient removal of heavy metal ions from water.
Transient electron paramagnetic resonance (TREPR) spectroscopy has been used to probe photoinduced electron spin polarization in the recovered ground states of four radical-elaborated (CAT)Pt(bpy) donor-acceptor complexes (CAT = catechol; bpy = 4,4'-di-tert-butyl-2,2'-bipyridine). These complexes are comprised of one or two S = 1/2 nitronyl nitroxide radicals attached through different phenylethynyl bridges to the 3- or 3,6 positions of the CAT donor. In this paper, we demonstrate the effects of substitution patterns on the magnitude of the TREPR signal, thereby guiding future design principles for generating and understanding the origin of photoinduced electron spin polarization in these and related chromophores.
Ultra-small-angle neutron scattering (USANS) using Bonse–Hart optics provides micrometer-scale structural insights but suffers from severe slit-geometry smearing. While well-established for isotropic systems, quantitative desmearing of anisotropic data remains a challenge because conventional corrections break down for non-radial scattering. In this work, we address this by developing a resolution-aware Bayesian framework that explicitly incorporates anisotropy via an affine deformation to the scattering pattern, guided by the principle of parsimony. This results in orientation-resolved point-spread functions that enable a self-consistent determination of both the resolution and deformation parameters. Using Gaussian process regression with uncertainty quantification and a probabilistic correction for multiple scattering, we demonstrate the framework’s effectiveness through numerical benchmarks and experimental studies of a stretched polymer melt. Our approach enables the seamless integration of SANS and USANS data, facilitating quantitative structural analysis of deformed materials at nanometer to micrometer scales.
Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF 3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg 2 I 2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions. As a result, we identify the common traits between these systems and propose a set of materials design principles that can guide discovery of newmaterials exhibiting negative thermal expansion
The rapid growth of the solar energy industry requires advanced educational tools to train the next generation of engineers and technicians. We present a novel system for situated visualization of photovoltaic (PV) module performance, leveraging a combination of PV simulation, sun-sky position, and head-mounted augmented reality (AR). Our system is guided by four principles of development: simplicity, adaptability, collaboration, and maintainability, realized in six components. Users interactively manipulate a physical module's orientation and shading referents with immediate feedback on the module's performance.
Solar irradiation originating from a finite-sized sun disc, as well as its various interactions with the atmosphere and reflective elements, results in the distribution of concentrated light at the receiver. The study of these interactions and the computation of the resulting flux distribution constitute the field of CSP optics. CSP optics is subdivided into two categories, namely, path-independent optics and geometric optics. This chapter deals primarily with the technology agnostic path-independent optics and attempts to convey some fundamental principles and to guide researchers. The path-independent optics introduced here includes sun shapes, the impact of surface microscopic and macroscopic structure, and atmospheric attenuation.
We used first principles simulations to guide engineering of nanoparticle solar cells by considering effects of temperature and nanoparticle interactions
The Facilities & Infrastructure (F&I) Five-Year Investment Plan (Five-Year Plan) presents a framework to acquire, maintain, modify, and dispose real property assets with indirect and direct-funded investments to sustain and modernize Sandia's F&I portfolio. This plan begins with a description of the principles used to guide decision-making for indirect-funded investments followed by a high—level view of F&I investments planned in the near— and mid—terms to meet emerging F&I needs required to support current and future mission work across Sandia's campuses.