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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Protein–protein interactions between tenascin-R and RPTPζ/phosphacan are critical to maintain the architecture of perineuronal nets

Neural plasticity, the ability to alter the structure and function of neural circuits, varies throughout the age of an individual. The end of the hyperplastic period in the central nervous system coincides with the appearance of honeycomb-like structures called perineuronal nets (PNNs) that surround a subset of neurons. PNNs are a condensed form of neural extracellular matrix that include the glycosaminoglycan hyaluronan and extracellular matrix proteins such as aggrecan and tenascin-R (TNR). PNNs are key regulators of developmental neural plasticity and cognitive functions, yet our current understanding of the molecular interactions that help assemble them remains limited. Disruption of Ptprz1, the gene encoding the receptor protein tyrosine phosphatase RPTPζ, altered the appearance of nets from a reticulated structure to puncta on the surface of cortical neuron bodies in adult mice. The structural alterations mirror those found in Tnr -/- mice, and TNR is absent from the net structures that form in dissociated cultures of Ptprz1 -/- cortical neurons. These findings raised the possibility that TNR and RPTPζ cooperate to promote the assembly of PNNs. Here, we show that TNR associates with the RPTPζ ectodomain and provide a structural basis for these interactions. Furthermore, we show that RPTPζ forms an identical complex with tenascin-C, a homolog of TNR that also regulates neural plasticity. Finally, we demonstrate that mutating residues at the RPTPζ–TNR interface impairs the formation of PNNs in dissociated neuronal cultures. Overall, this work sets the stage for analyzing the roles of protein–protein interactions that underpin the formation of nets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Protection and Restoration Solutions to Reliable and Resilient Integration of Grid-connected PV Installations and Distributed Energy Resources: Design, Testbed, Proof of Work and Impact Studies (Final Report)

To gain a better understanding of the complex transients in a utility grid with a large number of solar PV installations coupled by PWM inverters during the protection and restoration period of the power grid, in this project a kW-level experimental system with dominating inverter-based resources and a hardware-in-loop simulation system with transmission and distribution models, as well as several SEL protective relays have been built and used. The major research findings of the project are summarized below in two perspectives: Experimental research: A self-organized ultra-high frequency solitary waveform is discovered and demonstrated in the hardware experimental system. Despite the familiarities, such a solitary waveform is distinct from any harmonics, transient, or resonance waves in that, it is 1) non-dispersive over time and space, 2) not associated with any active source or the linear superposition of sources, 3) half-cycle asymmetric, 4) not responding to filters or change of system characteristic resonance frequency, 5) ubiquitous as it occurs simultaneously everywhere in the system from DC supply, power lines, and the utility grid, and 6) explosive through tripping the protection or damaging susceptible devices or circuits. Analytical study: The nature of such a new waveform and an analytical explanation of its formation are studied based on related physics and non-linear science principles, with the following highlights: 1) such a new waveform follows the solutions to the Non-linear Schrödinger equation, so the classic linear perturbation theory is unable to explain or predict such a unique waveform as confirmed with the research team of RTDS; 2) the critical condition of occurrence of such a waveform is derived, which indicates that the breakings of solitary wave is a system synchronous issue between the utility grid in the 60Hz phasor domain and duty-ratio modulation of DC sources in the inverter switching frequency domain; 3) such a waveform carries energy mass so it could be detrimental; 4) such a waveform is deceiving as it is not readily detectable in the energy propagation direction by the primary protection equipment, while it is detrimental in the perpendicular direction of energy propagation, i.e. voltage direction. Thus, it has more likely challenges to the second primary equipment and devices, particularly at the weakest link and point such as aging insulation and inappropriate setting of susceptible devices. Therefore, such a waveform can be easily ignored in the aftermath investigation. The intellectual merits: The experimental discovery reveals certain unfamiliar transient phenomena that could challenge the integration of large-scale grid-connected solar PV installation during the group ride-through period of solar PV installations, commissioning of large-solar farms, or dramatic change of solar radiation conditions. Particularly, the research findings suggest that the occurrence of the unfamiliar transient phenomena is uniquely associated with the inverter-based solar PV installation, which is less likely to happen for rotary energy systems. The physics and non-linear science-based research work laid down an analytical path to the challenging transient stability problems including those that have been observed currently and future calls. Both experimental and analytical research results explain the limitation of many current research effects including some DoE research undertakings as well as possible solutions. The broader impacts: The research outcome of the project advances the understanding of the possible transient problems for the integration of inverter-based solar PV installation. It also highlights the theoretical and technical barriers for applying the conventional theory and technology to design and implement countermeasures against their adverse impacts of the large-scale solar PV installation and operation on grid reliability and security. More broadly, the research outcomes have shed some light on the open, fundamental challenges in the integration of large-scale solar photovoltaic energy into current and next-generation power grids across the country, and worldwide. The advanced physics and non-linear science-based analysis open up a path to harmonization of the renewables for societal energy needs via building a resilient and sustainable electric power infrastructure.

14 SOLAR ENERGY↗
DOE OSTI2020

Electrolyte Lifetime in Aqueous Organic Redox Flow Batteries: A Critical Review

Aqueous organic redox flow batteries (RFBs) could enable widespread integration of renewable energy, but only if costs are sufficiently low. Because the levelized cost of storage for an RFB is a function of electrolyte lifetime, understanding and improving the chemical stability of active reactants in RFBs is a critical research challenge. We review known or hypothesized molecular decomposition mechanisms for all five classes of aqueous redox-active organics and organometallics for which cycling lifetime results have been reported: quinones, viologens, aza-aromatics, iron coordination complexes, and nitroxide radicals. We collect, analyze, and compare capacity fade rates from all aqueous organic electrolytes that have been utilized in the capacity-limiting side of flow or hybrid flow/nonflow cells, noting also their redox potentials and demonstrated concentrations of transferrable electrons. We categorize capacity fade rates as being “high” (>1%/day), “moderate” (0.1–1%/day), “low” (0.02–0.1%/day), and “extremely low” (≤0.02%/day) and discuss the degree to which the fade rates have been linked to decomposition mechanisms. Capacity fade is observed to be time-denominated rather than cycle-denominated, with a temporal rate that can depend on molecular concentrations and electrolyte state of charge through, e.g., bimolecular decomposition mechanisms. We then review measurement methods for capacity fade rate and find that simple galvanostatic charge–discharge cycling is inadequate for assessing capacity fade when fade rates are low or extremely low and recommend refining methods to include potential holds for accurately assessing molecular lifetimes under such circumstances. We consider separately symmetric cell cycling results, the interpretation of which is simplified by the absence of a different counter-electrolyte. We point out the chemistries with low or extremely low established fade rates that also exhibit open circuit potentials of 1.0 V or higher and transferrable electron concentrations of 1.0 M or higher, which are promising performance characteristics for RFB commercialization. We indicate important directions for future research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Modeling and ZVS Operation of the Isolated Modular Multilevel DC–DC Converter With a Unified Trapezoidal Wave Modulation

Here, this article introduces a unified trapezoidal wave (UTW) modulation scheme for the isolated modular multilevel dc–dc (IM2dc) converter, which consolidates multiple existing modulation strategies for the IM2dc converter, including the quasi-square wave (QSW) modulation, trapezoidal wave modulation, and sinusoidal wave modulation, into a unified framework. Furthermore, this article introduces the harmonic state-space (HSS) equations to model the IM2dc converter based on the UTW modulation method. The HSS model operates in the frequency domain, enabling it to circumvent the complexities associated with time-domain analysis and seamlessly integrate with the UTW modulation. This article proceeds to analyze the real and reactive power transfer characteristics of the IM2dc converter, as well as the power factor, considering the influence of multiple modulation parameters. Subsequently, it delves into the examination of zero voltage switching (ZVS) conditions for the IM2dc converter based on the UTW modulation and the HSS model. The complete ZVS boundaries of the IM2dc converter, taking various voltage ratios into account, are derived. This article also illustrates the effects of including harmonic orders in the modeling process, modulation parameters, and internal harmonic ripples on the ZVS boundaries. Finally, experimental validation of the analyses is conducted on a down-scaled prototype.

42 ENGINEERING↗
DOE OSTI2023

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Finally, best practices for the maintenance and distribution of GAMESS are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Direct pulse-level compilation of arbitrary quantum logic gates on superconducting qutrits

Advanced simulations and calculations on quantum computers require high-fidelity implementations of quantum operations. The universal gateset approach builds complex unitaries from a small set of primitive gates, often resulting in a long gate sequence, which is typically a leading factor in the total accumulated error. Compiling a complex unitary for processors with higher-dimensional logical elements, such as qutrits, exacerbates the accumulated error per unitary, since an even longer gate sequence is required. Optimal control methods promise time- and resource-efficient compact gate sequences and, therefore, higher fidelity. These methods generate pulses that can directly implement any complex unitary on a quantum device. In this work, we demonstrate that any arbitrary qubit and qutrit gate can be realized with high fidelity, which can significantly reduce the length of a gate sequence. We generate and test pulses for a large set of randomly selected arbitrary unitaries on several quantum processing units (QPUs): the Lawrence Livermore National Laboratory Quantum Device and Integration Testbed’s (QuDIT’s) standard QPU and three of Rigetti’s QPUs: Ankaa-2, Ankaa-9Q-1, and Aspen-M-3. On the QuDIT platform’s standard QPU, the average fidelity of random qutrit gates is 97.9 ± 0.5% measured with conventional QPT and 98.8 ± 0.6% from QPT with gate folding. Rigetti’s Ankaa-2 achieves random qubit gates with an average fidelity of 98.4 ± 0.5% (conventional QPT) and 99.7 ± 0.1% (QPT with gate folding). On Ankaa-9Q-1 and Aspen-M-3, the average fidelities with conventional qubit QPT measurements were higher than 99% (see Appendix). Here we show that optimal control gates are robust to drift for at least 3 h and that the same calibration parameters can be used for all implemented gates. Our work promises that the calibration overheads for optimal control gates can be made small enough to enable efficient quantum circuits based on this technique.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Advancing quantum simulations of the nuclear shell model with Gray-code–based resource-efficient protocols

Background: Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei are one such case with high demand for resources, as the size of the Hilbert space grows exponentially with the number of particles involved. Quantum algorithms are being developed to overcome these challenges and advance such calculations. Purpose: To develop quantum circuits for the nuclear shell-model, leveraging the capabilities of noisy intermediate-scale quantum (NISQ) devices. Here, we aim to minimize resource requirements (specifically in terms of qubits and gates) and strive to reduce the impact of noise by employing relevant mitigation techniques. Methods: We achieve noise resilience by designing an optimized Ansatz for the variational quantum eigensolver (VQE) based on Givens rotations and incorporating qubit-ADAPT-VQE in combination with variational quantum deflation (VQD) to compute ground and excited states, incorporating the zero-noise extrapolation mitigation technique. Furthermore, the qubit requirements are significantly reduced by mapping the basis states to qubits using Gray-code encoding and generalizing transformations of fermionic operators to efficiently represent many-body states. Results: By employing the resource-efficient protocols, we achieve the ground and excited state energy levels of 38 Ar and 6 Li with better accuracy. These energy levels are presented for noiseless simulations, noisy conditions, and after applying noise mitigation techniques. Results are compared for Jordan-Wigner and Gray-code encoding using VQE, qubit-ADAPT-VQE, and VQD. Conclusions: Our work highlights the potential of resource-efficient protocols to leverage the full potential of NISQ devices in scaling the nuclear shell model calculations, offering a pathway toward more complex quantum simulations in nuclear physics. This approach establishes a framework for studying other nuclear systems with improved quantum resource efficiency, marking a significant advancement in applying quantum computing to realistic nuclear physics applications.

Physics - Nuclear physics and radiation physics↗
DOE OSTI2022

Mechanically-, Thermally, and Chemically-Robust High-Temperature Ceramic Composites

In an effort to lower the levelized cost of electricity generated by Concentrated Solar Power (CSP) plants, the heat-to-electricity conversion efficiency may be increased by operating such plants with higher turbine inlet temperatures using closed Brayton cycles with high-pressure, supercritical carbon dioxide (sCO 2 ) as the working fluid. For example, if the turbine inlet temperature is raised to ≥750°C, in combination with sCO2 closed Brayton cycles, the relative heat-to-electricity efficiency may be raised by more than 20% (compared to subcritical steam Rankine cycles operating with turbine inlet temperatures ≤550°C). The associated reduction in the cost of dispatchable electricity from such CSP plants (utilizing high-temperature thermal energy storage) would be an important breakthrough on the path towards direct competition with fossil-fuel-based plants. A key barrier to achieve such high-temperature efficient operation has been the limited thermomechanical performance of metal alloys used in compact, primary printed circuit- type heat exchangers (PCHEXs) for heat transfer to high-pressure sCO 2 . The maximum allowed stresses for the use of conventional stainless steels and nickel-based superalloys at high sCO 2 pressures (≥20 MPa) decline rapidly at temperatures ≥550°C. This project has been focused on demonstrating the desired high-temperature properties and attractive manufacturing characteristics of mechanically-, thermally-, and chemically-robust ceramic/metal composites (cermets), in order to allow for the use of such composites in primary PCHEXs for heat transfer to sCO 2 at ≥750°C and ≥20 MPa in CSP plants. Prior work with high-temperature, co-continuous carbide/refractory metal cermets, such as ZrC/W composites, has already demonstrated: i) the attractive combination of high-temperature properties exhibited by such materials (e.g., high values of stiffness, failure strength, and thermal conductivity at 800°C), and ii) cost-effective processes for manufacturing PCHEX plates comprised of such cermets with tailorable channel patterns. However, ZrC/W cermets were not found to be inherently corrosion resistant in sCO 2 at 750°C and 20 MPa. While the application of a Cu coating to ZrC/W surfaces, along with a modest addition (50 ppm) of CO to CO 2 , rendered such composites resistant to corrosion for 1000 h in such sCO 2 -based fluids at 750°C, such additional steps would increase the design complexity of such cermet-based components. An alternative approach (the focus of this project) is to develop mechanically-robust, cost- effective cermets that are inherently resistant to high-temperature oxidation in air and CO 2 . The overall goals of this project have been to demonstrate: i) the oxidation resistance of at least one cermet at 750°C in air and in CO 2 (i.e., with a projected annual corrosion ≤30 μm), ii) the mechanically robust nature of at least one cermet at 750°C (i.e., with an average failure strength ≥200 MPa), and iii) that the selected cermet can be manufactured via low-cost forming techniques.

14 SOLAR ENERGY↗
DOE OSTI2021

Cell specific photoswitchable agonist for reversible control of endogenous dopamine receptors

Dopamine controls diverse behaviors and their dysregulation contributes to many disorders. Our ability to understand and manipulate the function of dopamine is limited by the heterogenous nature of dopaminergic projections, the diversity of neurons that are regulated by dopamine, the varying distribution of the five dopamine receptors (DARs), and the complex dynamics of dopamine release. In order to improve our ability to specifically modulate distinct DARs, here we develop a photo-pharmacological strategy using a Membrane anchored Photoswitchable orthogonal remotely tethered agonist for the Dopamine receptor (MP-D). Our design selectively targets D1R/D5R receptor subtypes, most potently D1R (MP-D1 ago ), as shown in HEK293T cells. In vivo, we targeted dorsal striatal medium spiny neurons where the photo-activation of MP-D1 ago increased movement initiation, although further work is required to assess the effects of MP-D1 ago on neuronal function. Our method combines ligand and cell type-specificity with temporally precise and reversible activation of D1R to control specific aspects of movement. Our results provide a template for analyzing dopamine receptors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A semidominant point mutation of Mediator tail subunit MED5b in Arabidopsis leads to altered enrichment of H3K27me3 and reduced expression of targets of MYC2

Abstract The Mediator complex coordinates regulatory input for transcription driven by RNA polymerase II in eukaryotes. reduced epidermal fluorescence4-3 (ref4-3) is a semidominant mutation that results in a single amino acid substitution in the Mediator tail subunit Med5b. Previous characterization of ref4-3 revealed altered expression of a variety of loci in Arabidopsis, including those contributing to phenylpropanoid biosynthesis. Examination of existing RNA-seq data indicated that loci enriched for the transcriptionally repressive chromatin modification H3K27me3 are overrepresented among genes that are misregulated in ref4-3. We used ChIP-seq and RNA-seq to examine the possibility that perturbation of H3K27me3 homeostasis in ref4-3 plants contributed to altered transcript levels. We observed that ref4-3 results in a modest global reduction of H3K27me3 at enriched loci and that this reduction is not dependent on gene expression; however, altered H3K27me3 was not strongly predictive of altered expression in ref4-3 plants. Instead, our analyses revealed a substantial enrichment of targets of the MYC2 transcriptional regulator among genes that exhibit decreased expression in ref4-3. Consistent with previous characterization of ref4-3, we observed that ref4-3-dependent decreased expression of MYC2 targets can be suppressed by loss of another Mediator tail subunit, MED25. This observation is consistent with previous biochemical characterization of MYC2. Our data highlight the diverse and distinct impacts that a single amino acid change in the tail subunit of Mediator can have on transcriptional circuits and raise the prospect that Mediator directly contributes to H3K27me3 homeostasis in plants.

Long, Jiaxin (ORCID:0000000335150706)↗
DOE OSTI2021

Where Have All of the Electrons Gone? Understanding the Role of Alternative Electron Flow and O 2 Reduction in Balancing Cellular Redox (Final Technical Report)

An informed understanding of the fundamentals of light-driven electron transfer reactions in photoautotrophic organisms is necessary to enable improved photosynthetic efficiencies for the production of renewable fuels and novel biomaterials. To obtain high photosynthetic yields, light energy must be efficiently coupled to the fixation of CO 2 . Sub-optimal environmental conditions and metabolic routing (caused by blocks in biosynthetic routes) can severely impact the conversion of light energy to biomass and lead to reactive oxygen production, which in turn can cause cellular damage and productivity losses. Hence, plants, algae, and photosynthetic bacteria have evolved a network of alternative outlets to sustain the flow of photosynthetically derived-electrons. Our research was focused on the nature and integration of these outlets. The data obtained in this project will inform efforts to rationally engineer crop plants and algae to improve photosynthetic yields by enhancing electron transfer reactions to CO 2 reduction and targeted biomass accumulation. A major project research thrust was focused on identifying and quantifying the flow of photosynthetic reductant through electron transfer circuits that result in the light-dependent reduction of O 2 . New energy management strategies were identified that are used when normal carbon assimilation pathways are compromised due to nutrient deprivation, and/or by a reduction in starch synthesis/carbon storage, all conditions resulting in highly reduced intracellular redox pools. The green alga Chlamydomonas reinhardtii, and likely many other algae, have multiple O 2 -reducing pathways that play critical roles in maintaining cellular metabolic balance and scavenging electrons that could potentially cause cellular damage, which in some instances leads to reduced photosynthetic yields but increased fitness. We explored the activities of three essential outlets associated with Chlamydomonas reinhardtii photosynthetic electron transport: (1) reduction of O 2 to H 2 O through Flavodiiron proteins (FLVs) and (2) Plastid Terminal Oxidases (PTOX), and (3) the synthesis of starch. Real-time measurements of O 2 exchange demonstrated that FLVs immediately engage during dark to light transitions, allowing electron transport when the CBBC is not fully activated. Under these conditions, we quantified, for the first time, maximal FLV activity and its overall capacity to direct photosynthetic electrons towards O 2 reduction. However, when starch synthesis is compromised, a greater proportion of electrons is directed toward O 2 reduction through the FLVs, while PTOX, which is sensitive to the PQ pool redox state, is activated. This suggests, that starch synthesis has an important role in priming/regulating CBBC and electron transport. We also identified a biological ‘switch’ in the green alga Chlamydomonas reinhardtii that reversibly restricts photosynthetic electron transport (PET) at the cytochrome b 6 f complex when reductant and ATP generated by PET are in excess of the capacity of carbon metabolism to utilize these products; we specifically show a restriction at this switch when sta6 mutant cells, which cannot synthesize starch, are limited for nitrogen (growth inhibition) and subjected to a dark to light transition. This restriction causes diminished electron flow to PSI, which prevents PSI photodamage, and the plastid alternative oxidase (PTOX) becomes fully activated, serving as an electron valve that dissipates excitation energy absorbed by PSII, thereby lessening PSII photoinhibition. Furthermore, illumination of the cells following the dark acclimation gradually diminishes the restriction at the switch. Future engineering of these switches may allow more effective electron transfer to lipid (biofuel) pathways and diminish the number of electrons “wasted” in the reduction of O 2 to water. Lastly, we explored metabolic routing of electrons during algal fermentation and discovered multiple novel pathways that are activated when the preferred anoxic routes are blocked. These provide valuable products (e.g. lactate, glycerol) that can be used in broad portfolio of biotechnological applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Photothermally Activated Artificial Neuromorphic Synapses

Biological nervous systems rely on the coordination of billions of neurons with complex, dynamic connectivity to enable the ability to process information and form memories. In turn, artificial intelligence and neuromorphic computing platforms have sought to mimic biological cognition through software-based neural networks and hardware demonstrations utilizing memristive circuitry with fixed dynamics. Here, to incorporate the advantages of tunable dynamic software implementations of neural networks into hardware, we develop a proof-of-concept artificial synapse with adaptable resistivity. This synapse leverages the photothermally induced local phase transition of VO 2 thin films by temporally modulated laser pulses. Such a process quickly modifies the conductivity of the film site-selectively by a factor of 500 to “activate” these neurons and store “memory” by applying varying bias voltages to induce self-sustained Joule heating between electrodes after activation with a laser. These synapses are demonstrated to undergo a complete heating and cooling cycle in less than 120 ns.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Tamper-Indicating Enclosures with Visually Obvious Tamper Response (Final Project Report)

Sandia National Laboratories is developing a new method for detecting penetration of tamper - indicating enclosures (TIEs). This method incorporates the use of "bleeding" materials (analogous to visually obvious, colorful bruised skin that doesn't heal) into the design of TIEs. As designed, it will allow inspectors to use simple visual observation to detect attempts to penetrate the external surfaces of a TIE, without providing adversaries the ability to repair damage. A material of this type can enhance tamper indication of current TIEs used to support treaty verification regimes. Current TIE inspections are time - consuming and rely on subjective visual assessment by an inspector, equipment such as eddy current or camera devices, or involve approaches that may be limited due to application environment. The complexities and requirements that volumetric sealing methods (or TIEs) must address are: (1) enclosures that are non - standard in size/shape; (2) enclosures that may be inspectorate - or facility - owned; (3) finding tamper attempts that are difficult and time consuming for an inspector to locate; (4) enclosures that are reliable and durable enough to survive the conditions that exist in the operating environment (including facility handling); and (5) methods that prevent adversaries from repairing penetrations. Early project R&D [1] focused on encapsulated transition metals. Due to the challenges associated with the transition metal - based approach, a mitigation approach was investigated resulting in two separate research paths — one that involves fabricating custom TIE molds that meet the specific (size and shape) needs of safeguards equipment a nd one that can be deployed as a sprayed on or painted coating to an existing TIE or surface. The "custom mold" approach is based on creating thin layers of materials that , when penetrated, expose an inner material to O 2 which causes an irreversible color change. The "in-situ coating" approach is based on applying a sensor solution containing color changing microcapsules that bleed when the microcapsule is ruptured. The anticipated benefits of this work are passive, flexible, scalable, robust , cost-effective TIEs with visually obvious responses to tamper attempts. This provides more efficient and effective monitoring , as inspectors will require little or no additional equipment and will be able to detect tamper without extensive time - consuming visual examination. Applications include custom TIEs (cabinets , equipment enclosures or seal bodies ), or spray-coating/painting onto facility-owned items, walls or structures, or circuit boards. The paper describes research and testing completed to-date on the method and integration of select system components.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach

Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In modeling second-quantized problems, the biggest challenge confronted is that the number of qubits scales linearly with the size of molecular basis. This poses a significant limitation on the size of the basis sets and the number of correlated electrons included in quantum simulations of chemical processes. To address this issue and to enable more realistic simulations on NISQ computers, we employ the double unitary coupled-cluster (DUCC) method to effectively downfold correlation effects into the reduced-size orbital space, commonly referred to as the active space. Using downfolding techniques, we demonstrate that properly constructed effective Hamiltonians can capture the effect of the whole orbital space in small-size active spaces. Combining the downfolding pre-processing technique with the Variational Quantum Eigensolver, we solve for the ground-state energy of H2 and Li2 in the cc-pVTZ basis using the DUCC-reduced active spaces. We compare these results to full configuration-interaction and high-level coupled-cluster reference calculations.

quantum computing, variational quantum solver, cou↗
DOE OSTI2021

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWChem and its redesign, NWChemEx, will be highlighted as one of the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Recovery of Oxpure 612C-50 Coconut Carbon Particles Using Bump Arrays

Cyanide is used to leach gold from crushed ore (solid matrix) into a gold cyanide solution. The gold is extracted from the cyanide solution by adsorption onto activated carbon. The gold extraction process occurs when the activated coconut carbon is placed into tanks that contain the gold cyanide solution either in a batch process or into a continuous flow circuit. The coconut carbon is then removed from the solution for gold recovery. The use of the mesofluidic separation system (a deterministic lateral displacement system) can significantly reduce costs and waste generated from the process of removing the coconut carbon from the solution. In the coconut carbon recovery process used at many gold mines in Nevada, the gold is attached to carbon particles that are still in the cyanide liquor. The mesofluidic system can rapidly remove the gold bearing carbon particles from the cyanide liquor quickly and with no operating costs. The benefits include: • Reduce operational costs related to filtration and hydro-cyclones • Reduced acid usage for the elution gold stripping phase as only 25% of the fluids will follow the carbon particles to the final express lane when two mesofluidic systems are used in series This alternative particle removal techniques would be advantageous. A promising technique for removing larger particles from slurries is mesofluidic separation, similar to deterministic lateral displacement arrays or “bump” arrays [1] but operates at much larger flow rates. As described by Pease, et al. [2], “Bump arrays in deterministic lateral displacement devices separate large particles from small particles using arrays of staggered posts. Large particles, defined as those with radii larger than the distance between the edge of a post and the stagnation streamline from the next downstream post, must bump toward one side of the device, whereas particles smaller than this distance slalom from entrance to exit without net lateral displacement.” Unlike filters or sieves, the posts in the arrays that cause separation do not block or occlude particle flow but work because particles go around the posts. Unlike hydrocyclones separation, separation is not driven by particle density, because gravitational forces are unimportant to mesofluidic separation. Burns, et al., and Pease, et al., have shown that particles may be separated from complex suspensions, under turbulent flow conditions, and at industrially important flow rates [3-5]. They have also recently shown that mesofluidic devices may be arranged in series to increase separation performance [6]. In this paper, we evaluate the mesofluidic system for the separation of commercial OxPure GR 612 Charred Coconut shell particles as a proof of principle test for the rapid separation using the 1500 micron cut mesofluidic separator. We first describe the experimental system and conditions. We then present the experimental results. [1] Huang, L.R., E.C. Cox, R.H. Austin, J.C. Sturm. 2004. Continuous particle separation through deterministic lateral displacement. Science, 304, 987–990. https://doi.org/10.1126/science.1094567. [2] Pease L.F., J.A. Bamberger, C.A. Burns, and M.J. Minette. 2021. Large Particle Separation from Non-Newtonian Slurries using Bump Arrays. In Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting FEDSM2021-65904, V003T08A023. New York, New York: ASME. doi:10.1115/FEDSM2021-65904 [3] Burns C.A., T.G. Veldman, J. Serkowski, R.C. Daniel, X.-Y. Yu, M.J. Minette, L.F. Pease. 2021. Mesofluidic separation versus dead-end filtration. Separation and Purification Technology, 254, 117256. https://doi.org/10.1016/j.seppur.2020.117256. [4] Pease L.F., J.E. Serkowski, T.G. Veldman, J. Williams, X.-Y. Yu, M.J. Minette, J.A. Bamberger, C.A. Burns. 2021. Can Bump Arrays Separate Particles from Turbulent Flows?. In Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting FEDSM2021-67696, V003T08A024. New York, New York: ASME. doi:10.11

mesofluidic separation, slurry, bump array↗
DOE OSTI2021

Variational, stable, and self-consistent coupling of 3D electromagnetics to 1D transmission lines in the time domain

This work presents a new multiscale method for coupling the 3D Maxwell's equations to the 1D telegrapher's equations. While Maxwell's equations are appropriate for modeling complex electromagnetics in arbitrary-geometry domains, simulation cost for many applications (e.g. pulsed power) can be dramatically reduced by representing less complex transmission line regions of the domain with a 1D model. By assuming a transverse electromagnetic (TEM) ansatz for the solution in a transmission line region, we reduce the Maxwell's equations to the telegrapher's equations. Here, we propose a self-consistent finite element formulation of the fully coupled system that uses boundary integrals to couple between the 3D and 1D domains and supports arbitrary unstructured 3D meshes. Additionally, by using a Lagrange multiplier to enforce continuity at the coupling interface, we allow for an absorbing boundary condition to also be applied to non-TEM modes on this boundary. We demonstrate that this feature reduces non-physical reflection and ringing of non-TEM modes off of the coupling boundary. By employing implicit time integration, we ensure a stable coupling, and we introduce an efficient method for solving the resulting linear systems. We demonstrate the accuracy of the new method on two verification problems, a transient O-wave in a rectilinear prism and a steady-state problem in a coaxial geometry, and show the efficiency and weak scalability of our implementation on a cold test of the Z-machine MITL and post-hole convolute.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Heterosynaptic plasticity in biomembrane memristors controlled by pH

Abstract In biology, heterosynaptic plasticity maintains homeostasis in synaptic inputs during associative learning and memory, and initiates long-term changes in synaptic strengths that nonspecifically modulate different synapse types. In bioinspired neuromorphic circuits, heterosynaptic plasticity may be used to extend the functionality of two-terminal, biomimetic memristors. In this article, we explore how changes in the pH of droplet interface bilayer aqueous solutions modulate the memristive responses of a lipid bilayer membrane in the pH range 4.97–7.40. Surprisingly, we did not find conclusive evidence for pH-dependent shifts in the voltage thresholds ( V* ) needed for alamethicin ion channel formation in the membrane. However, we did observe a clear modulation in the dynamics of pore formation with pH in time-dependent, pulsed voltage experiments. Moreover, at the same voltage, lowering the pH resulted in higher steady-state currents because of increased numbers of conductive peptide ion channels in the membrane. This was due to increased partitioning of alamethicin monomers into the membrane at pH 4.97, which is below the pKa (~5.3–5.7) of carboxylate groups on the glutamate residues of the peptide, making the monomers more hydrophobic. Neutralization of the negative charges on these residues, under acidic conditions, increased the concentration of peptide monomers in the membrane, shifting the equilibrium concentrations of peptide aggregate assemblies in the membrane to favor greater numbers of larger, increasingly more conductive pores. It also increased the relaxation time constants for pore formation and decay, and enhanced short-term facilitation and depression of the switching characteristics of the device. Modulating these thresholds globally and independently of alamethicin concentration and applied voltage will enable the assembly of neuromorphic computational circuitry with enhanced functionality. Impact statement We describe how to use pH as a modulatory “interneuron” that changes the voltage-dependent memristance of alamethicin ion channels in lipid bilayers by changing the structure and dynamical properties of the bilayer. Having the ability to independently control the threshold levels for pore conduction from voltage or ion channel concentration enables additional levels of programmability in a neuromorphic system. In this article, we note that barriers to conduction from membrane-bound ion channels can be lowered by reducing solution pH, resulting in higher currents, and enhanced short-term learning behavior in the form of paired-pulse facilitation. Tuning threshold values with environmental variables, such as pH, provide additional training and learning algorithms that can be used to elicit complex functionality within spiking neural networks. Graphical abstract

36 MATERIALS SCIENCE↗