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DOE OSTI2023

Molecular Heterogeneous Multiferroics (DOE BES Final Technical Report)

This project aims to explore a new class of molecular heterogeneous multiferroics towards room temperature stimuli-responsive magnetoelectricity by untangling the complex interplay between molecular magnetism and molecular ferroelectricity, and their stimuli-responsiveness. The research hypothesis is to examine if the rational design and molecular engineering of hydrogen bonded molecular heterogeneous multiferroics will enable rapid proton-transfer between molecular ferroelectric and magnetic building blocks to control its magnetism and intramolecular spin and dipole interactions, a promising pathway toward a new mechanism of room temperature ME coupling effect in molecular materials. With arbitrary choice and precise organization of molecular building blocks underlying tunable spin and dipole interactions, driven by external stimuli (electrical, magnetic and optical), a variety of multifunctional molecular multiferroics will be created and characterized, which could provide the understanding for the design of next-generation stimuli-responsive molecular magnetoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Automation and optimization of chemical systems require well-informed decisions on what experiments to run to reduce time, materials, and/or computations. Data-driven active learning algorithms have emerged as valuable tools to solve such tasks. Bayesian optimization, a sequential global optimization approach, is a popular active-learning framework. Past studies have demonstrated its efficiency in solving chemistry and engineering problems. Here we introduce NEXTorch, a library in Python/PyTorch, to facilitate laboratory or computational design using Bayesian optimization. NEXTorch offers fast predictive modeling, flexible optimization loops, visualization capabilities, easy interfacing with legacy software, and multiple types of parameters and data type conversions. It provides GPU acceleration, parallelization, and state-of-the-art Bayesian optimization algorithms and supports both automated an d human-in-the-loop optimization. The comprehensive online documentation introduces Bayesian optimization theory and several examples from catalyst synthesis, reaction condition optimization, parameter estimation, and reactor geometry optimization. NEXTorch is open-source and available on GitHub

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Combined Heat and Power Systems Technology Development and Demonstration 370 kW High Efficiency Microturbine

The C370 Program was awarded in October 2010 with the ambitious goal of designing and testing the most electrically efficient recuperated microturbine engine at a rated power of less than 500 kW. The aggressive targets for electrical efficiency, emission regulatory compliance, and the estimated price point make the system state-of-the-art for microturbine engine systems. These goals will be met by designing a two stage microturbine engine identified as the low pressure spool and high pressure spool that are based on derivative hardware of Capstone’s current commercially available engines. The development and testing of the engine occurred in two phases. Phase I focused on developing a higher power and more efficient engine, that would become the low pressure spool which is based on Capstone’s C200 (200kW) engine architecture. Phase II integrated the low pressure spool created in Phase I with the high pressure spool, which is based on Capstone’s C65 (65 kW) commercially available engine. Integration of the engines, based on preliminary research, would allow the dual spool engine to provide electrical power in excess of 370 kW, with electrical efficiency approaching 42%. If both of these targets were met coupled with the overall CHP target of 85% total combined heating and electrical efficiency California Air Resources Board (CARB) level emissions, and a price target of $600 per kW, the system would represent a step change in the currently available commercial generation technology. Phase I of the C370 program required the development of the C370 low pressure spool. The goal was to increase the C200 engine power by a minimum of 25% — 250 kW — and efficiency from 32% to 37%. These increases in the C200 engine output were imperative to meet the power requirements of the engine when both spools were integrated. An additional benefit of designing and testing the C370 low pressure spool was the possibility of developing a stand-alone product for possible commercialization. The low pressure spool design activity focused on an aeropath derivative of the current C200 engine. The aeropath derivative included changes to the compressor section —compressor and inducer — and to the turbine nozzle. The increased power also necessitated a larger, more powerful generator and generator controller to support the increased power requirements. These two major design changes were completed by utilizing both advanced 3D modeling and computational fluid dynamics modelling. After design, modeling, and analysis, the decision was made to acquire and integrate the components for testing. The second task of Phase I was to integrate and test the components of the low pressure spool to validate power and efficiency. Acquisition of the components for the low pressure spool was completed utilizing Capstone’s current supplier base. Utilization of Capstone’s supply base for integration of the test article would allow — if the decision was made —expedited commercialization of the product. After integration of the engine components, the engine was tested and evaluated for performance and emissions. Test data analysis confirmed that the engine met all power and efficiency requirements and did so while maintaining CARB level emissions. The emissions were met without the use of any post processing or catalyst. After testing was completed, the DOE authorized — via a milestone review — proceeding to Phase II: the development of the integrated C370 engine. The C370 high pressure spool design activity required significant changes to the C65 engine architecture. The engine required a high power density generator, completely redesigned compressor stage, turbine section, recuperator, controls architecture, and intercooler stage asThe two most critical design challenges were the turbine section (the nozzle and turbine) and the controls architecture. The design and analysis of all of the components was completed and integrated into a system model. The system model — after numerous iterations — indicated that, once integrated, the engine will meet or exceed all system requirements. Unfortunately, the turbine section’s life requirements remain a technical challenge and will require continued refinement of the bi-metallic turbine wheel design and manufacturing approach to meet the life requirement at theses high temperatures. The current controls architecture requires substantial effort to develop a system capable of handling the high-speed, near real-time controls requirement, but it was determined not to be a technical roadblock for the project. The C370 Program has been a significant effort with state-of-the-art technical targets. The targets have pushed Capstone’s designers to the limits of current technology. The program has been fortunate to see many successes: the successful testing of the low pressure spool (C250), the development of new material processes, and the implementation of new design practices. The technology and practices learned during the program will be utilized in Capstone’s current product lines and future products. The C370 Program has been a resounding success on many fronts for the DOE and for Capstone.

none↗

DOE OSTI2016

Development of an optical Zn 2+ probe based on a single fluorescent protein

Various fluorescent probes have been developed to reveal the biological functions of intracellular labile Zn 2+ . Here we present Green Zinc Probe (GZnP), a novel genetically encoded Zn 2+ sensor design based on a single fluorescent protein (single-FP). The GZnP sensor is generated by attaching two zinc fingers (ZF) of the transcription factor Zap1 (ZF1 and ZF2) to the two ends of a circularly permuted green fluorescent protein (cpGFP). Formation of ZF folds induces interaction between the two ZFs, which induces a change in the cpGFP conformation, leading to an increase in fluorescence. A small sensor library is created to include mutations in the ZFs, cpGFP and linkers between ZF and cpGFP to improve signal stability, sensor brightness and dynamic range based on rational protein engineering and computational design by Rosetta. Using a cell-based library screen, we identify sensor GZnP1 which demonstrates a stable maximum signal, decent brightness (QY = 0.42 at apo state), as well as specific and sensitive response to Zn 2+ in HeLa cells (F max /F min = 2.6, K d = 58 pM, pH 7.4). The subcellular localizing sensors mito-GZnP1 (in mitochondria matrix) and Lck-GZnP1 (on plasma membrane) display sensitivity to Zn 2+ (F max /F min = 2.2). In conclusion, this sensor design provides freedom to be used in combination with other optical indicators and optogenetic tools for simultaneous imaging and advancing our understanding of cellular Zn 2+ function.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Designing Quantum Spin-Orbital Liquids in Artificial Mott Insulators

Quantum spin-orbital liquids are elusive strongly correlated states of matter that emerge from quantum frustration between spin and orbital degrees of freedom. A promising route towards the observation of those states is the creation of artificial Mott insulators where antiferromagnetic correlations between spins and orbitals can be designed. We show that Coulomb impurity lattices on the surface of gapped honeycomb substrates, such as graphene on SiC, can be used to simulate SU(4) symmetric spin-orbital lattice models. We exploit the property that massive Dirac fermions form mid-gap bound states with spin and valley degeneracies in the vicinity of a Coulomb impurity. Due to electronic repulsion, the antiferromagnetic correlations of the impurity lattice are driven by a super-exchange interaction with SU(4) symmetry, which emerges from the bound states degeneracy at quarter filling. We propose that quantum spin-orbital liquids can be engineered in artificially designed solid-state systems at vastly higher temperatures than achievable in optical lattices with cold atoms. Lastly, we discuss the experimental setup and possible scenarios for candidate quantum spin-liquids in Coulomb impurity lattices of various geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Colloidal quasicrystals engineered with DNA

In principle, designing and synthesizing almost any class of colloidal crystal is possible. Nonetheless, the deliberate and rational formation of colloidal quasicrystals has been difficult to achieve. Here we describe the assembly of colloidal quasicrystals by exploiting the geometry of nanoscale decahedra and the programmable bonding characteristics of DNA immobilized on their facets. Further, this process is enthalpy-driven, works over a range of particle sizes and DNA lengths, and is made possible by the energetic preference of the system to maximize DNA duplex formation and favour facet alignment, generating local five- and six-coordinated motifs. This class of axial structures is defined by a square–triangle tiling with rhombus defects and successive on-average quasiperiodic layers exhibiting stacking disorder which provides the entropy necessary for thermodynamic stability. Taken together, these results establish an engineering milestone in the deliberate design of programmable matter.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Nested Pebble Bed Blanket (NesPeB)

Recent advances in magnetic confinement fusion technology have attracted billions of dollars of investments in startups from venture capitals and corporations, resulting in the development of devices aiming to demonstrate net energy gain in a self-heated burning plasma, such as SPARC (under construction) and others. However, future fusion power plants must operate in regimes that will require technologies far beyond current experience. According to a National Academies of Science, Engineering, and Medicine report, to have nuclear fusion power plants contributing in a timely manner to the planned reduction of atmospheric carbon dioxide, a pilot plant should be built by 2035, and it should demonstrate fusion power production and the performance of the tritium fuel system (requiring a high enough tritium breeding) by 2040. A recognized key technology gap by [26] is the fusion first wall and blanket since no current blanket concept is considered satisfactory or has been built and proven. The first wall and blanket in magnetic fusion reactors form a vital and complex system, as it must satisfy different functions such as power extraction, tritium breeding, plasma containment, radiation shielding, and safety. The list of design requirements is even longer: high enough tritium production for fusion self-sufficiency, low material activation, decay heat and shutdown dose rates, high thermal efficiency, high-capacity factor, high magnets-divertor-vacuum vessel-first wall life, low corrosion, low cost, and intrinsically safe (requiring minimal licensing). Despite fifty-plus years of research, the first wall and blanket concepts proposed suffer from fundamental technical problems and immaturity (TRL=2-3) that jeopardize the timely delivery of a commercial fusion power plant. A fusion first-wall blanket has never been built nor tested, and a "winning", practical functioning design requires enough engineering margins (high enough tritium breeding considering the uncertainty, etc.), manufacturing simplicity, ease of continuous operation, maintenance, and low cost. A new, groundbreaking blanket concept called "Nested Pebble Bed Blanket" (NesPeB) was developed at ORNL under the successful ARPA-E GAMOW FERMI project (patent application allowed by the USPTO). The NesPeB blanket concept addresses current blanket concepts' shortcomings and technical immaturity, paving the way for accelerated delivery of fusion power plants. NesPeB is based on nested pebbles, which are binary-sized lithium-ceramic pebbles enclosed in "Beryllide" perforated and coated spherical shells, which are also binary-sized, stacked on top of each other, forming a "bed" and cooled by Nitrogen gas also "sweeping" the Helium and Tritium generated by the neutron irradiation of Lithium; the vacuum vessel plasma facing material is Molybdenum-96 and -97 with the first wall cooled by Helium while the divertor armor is made of Tungsten. The simulations of the NesPeB blanket using Fusion Reactors Models Integrator (FERMI) are encouraging as they estimate a tritium breeding ratio (TBR) greater than 1.2 using natural Lithium, acceptable pressure drop, and excellent heat transfer properties. Furthermore, the NesPeB blanket is not limited by magneto-hydro-dynamics (MHD) effects, is designed for online refueling, relies on existing tritium extraction technologies, has a simple construction, and limits the corrosion and chemical reactivity problems. NesPeB has the potential to be transformational and disruptive since it can solve all the main, challenging technical problems of fusion device blankets and accelerate a pilot plant delivery for 10 or more years.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2011

Computational Hydrocode Study of Target Damage due to Fragment-Blast Impact

A target's terminal ballistic effects involving explosively generated fragments, along with the original blast, are of critical importance for many different security and safety related applications. Personnel safety and protective building design are but a few of the practical disciplines that can gain from improved understanding combined loading effects. Traditionally, any engineering level analysis or design effort involving explosions would divide the target damage analysis into two correspondingly critical areas: blast wave and fragment related impact effects. The hypothesis of this paper lies in the supposition that a linear combination of a blast-fragment loading, coupled with an accurate target response description, can lead to a non-linear target damage effect. This non-linear target response could then stand as the basis of defining what a synergistic or combined frag-blast loading might actually look like. The table below, taken from Walters, et. al. categorizes some of the critical parameters driving any combined target damage effect and drives the evaluation of results. Based on table 1 it becomes clear that any combined frag-blast analysis would need to account for the target response matching similar ranges for the mechanics described above. Of interest are the critical times upon which a blast event or fragment impact loading occurs relative to the target's modal response. A blast, for the purposes of this paper is defined as the sudden release of chemical energy from a given material (henceforth referred to as an energetic material) onto its surrounding medium. During the coupling mechanism a discrete or discontinuous shockwave is generated. This shockwave travels outward from the source transferring energy and momentum to any surrounding objects including personnel and engineering structures. From an engineering perspective blast effects are typically characterized by way of physical characteristics such as Peak Pressure (PP), Time of Arrival (TOA), Pressure-Impulse (PI) and Time of Duration (TD). Other peculiarities include the radial decrease in pressure from the source, any fireball size measurement, and subsequent increase in temperature from the passing of the shockwave through the surrounding medium. In light of all of these metrics, the loading any object receives from a blast event becomes intricately connected to the distance between itself and the source. Because of this, a clear distinction is made between close-in effects and those from a source far away from the object of interest. Explosively generated fragments on the other hand are characterized by means of their localized damage potential. Metrics such as whether the fragment penetrates or perforates a given object is quantified as well as other variables including fragment's residual velocity, % kinetic energy decrease, residual fragment mass and other exit criteria. A fragment launched under such violent conditions could easily be traveling at speeds in excess of 2500 ft/s. Given these speeds it is conceivable to imagine how any given fragment could deliver a concentrated load to a target and penetrates through walls, vehicles or even the protection systems of nearby personnel. This study will focus on the individual fragment-target impact event with the hopes of expanding it to eventually include statistical procedures. Since this is a modeling excursion into the combined frag-blast target damage effects the numerical methods used to frame this problem become important in-so-far as the simulations are done in a consistent manner. For this study a Finite-Element based Hydrocode solution called ALE3D (ALE=Arbitrary Lagrangian-Eulerian) was utilized. ALE3D is developed by Lawrence Livermore National Laboratory (Livermore, CA), and as this paper will show, successfully implemented a converged ALE formulation including as many of the different aspects needed to query the synergistic damage on a given target. Further information on the modeling setup is included.

42 ENGINEERING↗

DOE OSTI2026

Ten questions concerning Large Language Models (LLMs) for building applications

Large Language Models (LLMs) are emerging as powerful AI tools capable of transforming how building information is collected, processed, analyzed, and applied across diverse research areas. Their capabilities can help building operators, facility managers and other stakeholders such as designers, architects and engineers by providing actionable insights for decision-making across planning, construction, operations, and maintenance of buildings and facilities. This paper explores ten key questions concerning the role of LLMs in shaping sustainable, intelligent, and human-centric buildings. From fundamental definitions to advanced applications, we examine how LLMs facilitate decision-making across the life cycle of buildings and energy systems. LLMs can enhance life cycle assessments (LCA), building energy simulations, and real-time data integration, empowering more efficient and adaptive human-AI environments. They can also contribute to streamlining regulatory compliance, improving post-occupancy evaluations, and fostering more inclusive and participatory design processes. Additionally, this paper addresses the ethical challenges posed by LLMs, such as bias, data privacy, and environmental impacts, and explores their potentials in advancing intelligent digital twins (DT) for ongoing building operations and maintenance. Built upon our applied research using LLMs and the review of tools, datasets, and research gaps, we provide a forward-looking perspective on how LLMs can drive innovation, collaboration, and productivity in the built environment while supporting ethical and effective implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2012

LANL JOWOG 31 2012 Forecast

Joint Working Group (JOWOG) 31, Nuclear Weapons Engineering, has a particularly broad scope of activities within its charter which emphasizes systems engineering. JOWOG 31 brings together experts from AWE and the national laboratories to address engineering issues associated with warhead design and certification. Some of the key areas of interaction, as addressed by the HOCWOGs are: (1) Engineering Analysis, (2) Hydrodynamic Testing, (3) Environmental Testing, and (4) Model Based Integrated Toolkit (MBIT). Gas Transfer Systems and Condition Monitoring interaction has been moved back to JOWOG 31. The regularly scheduled JOWOG 31 activities are the General Sessions, Executive Sessions, Focused Exchanges and HOCWOGs. General Sessions are scheduled every 12-18 months and are supported by the four design laboratories (AWE, LANL, LLNL, and SNL). Beneficial in educating the next generation of weapons engineers and establishing contacts between AWE and the US laboratory personnel. General Sessions are based on a blend of presentations and workshops centered on various themed subjects directly related to Stockpile Stewardship. HOCWOG meetings are more narrowly focused than the General Sessions. They feature presentations by experts in the field with a greater emphasis on round table discussions. Typically about 20 people attend. Focused exchanges are generally the result of interactions within JOWOG general sessions or HOCWOG meetings. They generally span a very specific topic of current interest within the US and UK.

42 ENGINEERING↗

DOE OSTI2023

Gas-Liquid Flow Modeling for Renewable Fuels Production

Aerobic/anaerobic and gas fermentation pathways have emerged as promising new technologies for the generation of renewable fuels/chemicals from biomass derived sugars, and mixtures of greenhouse/energy rich gas streams (CO2/CH4/H2/CO) via microbial action. Example pathways include sugars-to-ethanol conversion, biomethanation (CO2/H2 to CH4), biogas upgrading, CO fermentation and wet-waste conversion. Gas and liquid phase transport, mass-transfer, and mixing physics at large length scales can significantly affect microbial conversion rates, particularly when the microbial reaction requires a narrow set of conditions. These phenomena are difficult to study in small-scale bench-top reactors that are typically well-mixed. Predictive computational fluid dynamics (CFD) based simulations can therefore aid in the scale-up, design and optimization of these reactors. This work presents multiphase Euler-Euler CFD simulations of at-scale (~500 m3) bioreactors. Our mathematical model treats the gas and liquid as interpenetrating phases. This approach reduces the computational complexity of tracking individual gas bubbles that are several orders of magnitude smaller than reactor dimensions. We solve the Reynolds averaged Navier-Stokes (RANS) multiphase equations that account for phase and chemical species transport, interphase mass and momentum transfer and uses a phenomenological model for gas uptake by microbes. We use a customized solver derived from open-source CFD toolbox, OpenFOAM [1], to perform these simulations, which has been validated against small-scale reactors in our previous work [2]. There is currently a knowledge-gap regarding bubble-size distributions when using gas mixtures with vastly different properties, which can have a significant impact overall mass-transfer. For example, hydrogen bubbles are more buoyant compared to other relatively heavier gases (CO2/CH4/CO), resulting in a large distribution of residence times and bubble sizes. This work therefore develops a deeper understanding of bubble dynamics and interphase mass transfer in such heterogenous gas mixtures through well-resolved computational models. We use a population balance model (PBM) for bubble-size-distribution modeling that is validated against small-scale experiments in our solver with an uncertainty quantification study for bubble coalescence and break-up model parameters. Results pertaining to multiple simulations of gas-fermentation reactors are presented where gas mixtures with varying compositions of CO2/CH4/CO/H2 are imposed at the sparger boundaries. The spatio-temporal variations in bubble-size distribution and mass transfer coefficient are analyzed for varying superficial velocities and gas-compositions for varying sizes of bubble-column and airlift reactors. This work will also examine the performance of different reactor designs, viz. bubble column reactor, airlift reactor with an internal draft tube, and a stirred-tank reactor with Rushton impellers. Reactor mass-transfer coefficient, gas hold-up, and dissolved gas distribution are critically analyzed among reactors, and sensitivity studies pertaining to gas flow rates and reactor geometry will be presented. [1] Weller, H., Tabor, G., Jasak, H. and Fureby, C., A tensorial approach to computational continuum mechanics using object-oriented techniques, Computers in physics, 12, 6, 620--631, 1998. [2] Rahimi, M., Sitaraman, H., Humbird, D. and Stickel, J., Computational fluid dynamics study of full-scale aerobic bioreactors: Evaluation of gas-liquid mass transfer, oxygen uptake, and dynamic oxygen distribution, Chemical Engineering Research and Design, 139: 283-295.

BIOMASS FUELS↗

DOE OSTI2021

Harnessing Peptide Binding to Capture and Reclaim Phosphate

With rising consumer demands, society is tapping into wastewater as an innovative source to recycle depleting resources. Novel reclamation technologies have been recently explored for this purpose, including several that optimize natural biological processes for targeted reclamation. However, this emerging field has a noticeable dearth of synthetic material technologies that are programmed to capture, release, and recycle specified targets; and of the novel materials that do exist, synthetic platforms incorporating biologically inspired mechanisms are rare. We present here a prototype of a materials platform utilizing peptide amphiphiles that has been molecularly engineered to sequester, release, and reclaim phosphate through a stimuli-responsive pH trigger, exploiting a protein-inspired binding mechanism that is incorporated directly into the self-assembled material network. This material is able to harvest and controllably release phosphate for multiple cycles of reuse, and it is selective over nitrate and nitrite. We have determined by simulations that the binding conformation of the peptide becomes constrained in the dense micelle corona at high pH such that phosphate is expelled when it otherwise would be preferentially bound. However, at neutral pH, this dense structure conversely employs multichain binding to further stabilize phosphate when it would otherwise be unbound, opening opportunities for higher-order conformational binding design to be engineered into this controllably packed corona. With this work, we are pioneering a new platform to be readily altered to capture other valuable targets, presenting a new class of capture and release materials for recycling resources on the nanoscale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Construction of Cryogen-Free 4.3T Superconducting Wiggler for NSLS-II Ring

With the 3 GeV electron beam energy for the National Synchrotron Light Source II (NSLS-II) ring, only superconducting wigglers (SCW) producing greater than 4T peak field can cover the photon energy range of 20 keV and 200 keV with sufficient number of photons. The High energy Engineering X-ray (HEX) Diffraction beamline, which is primarily funded by the New York State Energy Research and Development Authority (NYSERDA) and NSLS-II, will be equipped with a 1.2m-long SCW with 70 mm period length and 4.3 T on-axis field. This SCW is free from the use of liquid Helium and is cooled only with cryo-coolers. The Electron Beam Chamber (EBC) with vertical aperture of 8 mm is made from 316LN stainless steel and copper plating is applied both surface and +-12.5mm wide from the center in the inner surface. The expected heat load from the electron beam of the NSLS-II ring is estimated to be 10 W/m. Here, we describe the design principles and engineering challenges for the device.

36 MATERIALS SCIENCE↗

DOE OSTI2013

The Texas Solution to the Nation's Disposal Needs for Irradiated Hardware - 13337

The closure of the disposal facility in Barnwell, South Carolina, to out-of-compact states in 2008 left commercial nuclear power plants without a disposal option for Class B and C irradiated hardware. In 2012, Waste Control Specialists LLC (WCS) opened a highly engineered facility specifically designed and built for the disposal of Class B and C waste. The WCS facility is the first Interstate Compact low-level radioactive waste disposal facility to be licensed and operated under the Low-level Waste Policy Act of 1980, as amended in 1985. Due to design requirements of a modern Low Level Radioactive Waste (LLRW) facility, traditional methods for disposal were not achievable at the WCS site. Earlier methods primarily utilized the As Low as Reasonably Achievable (ALARA) concept of distance to accomplish worker safety. The WCS method required the use of all three ALARA concepts of time, distance, and shielding to ensure the safe disposal of this highly hazardous waste stream. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Bio-inspired strategies for next-generation perovskite solar mobile power sources

Smart electronic devices are becoming ubiquitous due to many appealing attributes including portability, long operational time, rechargeability and compatibility with the user-desired form factor. Integration of mobile power sources (MPS) based on photovoltaic technologies with smart electronics will continue to drive improved sustainability and independence. With high efficiency, low cost, flexibility and lightweight features, halide perovskite photovoltaics have become promising candidates for MPS. Realization of these photovoltaic MPS (PV-MPS) with unconventionally extraordinary attributes requires new ‘out-of-box’ designs. Natural materials have provided promising designing solutions to engineer properties under a broad range of boundary conditions, ranging from molecules, proteins, cells, tissues, apparatus to systems in animals, plants, and humans optimized through billions of years of evolution. Applying bio-inspired strategies in PV-MPS could be biomolecular modification on crystallization at the atomic/meso-scale, bio-structural duplication at the device/system level and bio-mimicking at the functional level to render efficient charge delivery, energy transport/utilization, as well as stronger resistance against environmental stimuli (e.g., self-healing and self-cleaning). In this paper, we discuss the bio-inspired/-mimetic structures, experimental models, and working principles, with the goal of revealing physics and bio-microstructures relevant for PV-MPS. Here the emphasis is on identifying the strategies and material designs towards improvement of the performance of emerging halide perovskite PVs and strategizing their bridge to future MPS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Pressure-induced reversal between thermal contraction and expansion in ferroelectric PbTiO3

Materials with zero/near zero thermal expansion coefficients are technologically important for applications in thermal management and engineering. To date, this class of materials can only be produced by chemical routes, either by changing chemical compositions or by composting materials with positive and negative thermal expansion. Here, we report for the first time a physical route to achieve near zero thermal expansion through application of pressure. In the stability field of tetragonal PbTiO3 we observed pressure-induced reversals between thermal contraction and expansion between ambient pressure and 0.9 GPa. This hybrid behavior leads to a mathematically infinite number of crossover points in the pressure-volume-temperature space and near-zero thermal expansion coefficients comparable to or even smaller than those attained by chemical routes. The observed pressures for this unusual phenomenon are within a small range of 0.1– 0.9 GPa, potentially feasible for designing stress-engineered materials, such as thin films and nano-crystals, for thermal management applications.

FERROELECTRICS AND MULTIFERROICS↗

DOE OSTI2018

Detailed Chemical Kinetics Based Simulation of Detonation-Containing Flows

Reliable and robust simulations of detonations in inhomogeneous and turbulent environments are of direct importance in the design of rotating detonation engines (RDEs). In particular, computational models will be especially useful in designing and optimizing discrete injectors that introduce fuel and air separately into the detonation chamber, but ensure appropriate level of mixing to sustain detonations but minimize backflow of detonation products and pressure waves into the feed plenums. Since the structure of detonations itself is non-ideal, models have to include a detailed description of this reacting flow in order to be predictive in nature. Here, a highly-scalable open source based solver has been developed for complex detonating flows such that a) the detonation processes are described using detailed chemical kinetics, b) the method is computationally efficient through the introduction of adaptive mesh refinement, and c) the solver can handle complex geometries of relevance to RDE design. Grid convergence of key metrics for detonations is evaluated using canonical flows. Further, the importance of the use of detailed chemical kinetics is illustrated by extracting the composition structure behind a two-dimensional detonation front. Finally, simulations of a practical RDE configuration are used to demonstrate the applicability of this solver to analyzing geometries. The simulation captures the general trends of the experiment well. It is found that the detonation occurs under partially-premixed conditions. Propagation of pressure waves to the injection system is observed which could influence flow behavior in the oxidizer plenum.

03 NATURAL GAS↗

DOE OSTI2025

From the bench to the reactor: engineered filamentous fungi for biochemical and biomaterial production

Filamentous fungi can convert a wide variety of naturally occurring chemical compounds, including organic biomass and waste streams, into a range of products. They have long been used for industrial organic acid production and food preparation. In this review, we will discuss production of products such as organic acids, lipids, small molecules, enzymes, materials, and foods, and highlight advances in metabolic and protein engineering, including CRISPR-Cas9-mediated strain improvements. We discuss to what extent these products are already being made on a commercial scale, as well as what is still required to make certain promising concepts industrially and commercially relevant. Despite significant progress, the systematic application of synthetic biology to filamentous fungi remains in its infancy, with many opportunities for discovery and innovation as new strains and genetic tools are developed. The integration of fungal biotechnology into circular and bio-based economies promises to address critical challenges in waste management, resource sustainability, and the development of new materials for terrestrial and extraterrestrial applications, but requires further developments in genetic engineering and process design.

09 BIOMASS FUELS↗