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Annual Research Briefs, 2004: Center for Turbulence Research

This report contains the 2004 annual progress reports of the Research Fellows and students of the Center for Turbulence Research in its eighteenth year of operation. Since its inception in 1987, the objective of the CTR has been to advance the physical understanding of turbulent flows and development of physics based predictive tools for engineering analysis and turbulence control. Turbulence is ubiquitous in nature and in engineering devices. The studies at CTR have been motivated by applications where turbulence effects are significant; these include a broad range of technical areas such as planetary boundary layers, formation of planets, solar convection, magnetohydrodynamics, environmental and eco systems, aerodynamic noise, propulsion systems and high speed transportation. Numerical simulation has been the predominant research tool at CTR which has required a critical mass of researchers in numerical analysis and computer science in addition to core disciplines such as applied mathematics, chemical kinetics and fluid mechanics. Maintaining and promoting this interdisciplinary culture has been a hallmark of CTR and has been responsible for the realization of the results of its basic research in applications. The first group of reports in this volume are directed towards development, analysis and application of novel numerical methods for ow simulations. Development of methods for large eddy simulation of complex flows has been a central theme in this group. The second group is concerned with turbulent combustion, scalar transport and multi-phase ows. The nal group is devoted to geophysical turbulence where the problem of solar convection has been a new focus of considerable attention recently at CTR.

Moin, Parviz↗

Innovative Drug Selection, Storage, and Shelf-Life Strategies for Exploration Spaceflight

Medications have been a part of space travel dating back to the Apollo missions. A safe and effective medication formulary is essential to maintaining crew health and performance during long-duration spaceflight outside of low Earth orbit (LEO). Distance from Earth creates four key operational changes that increase medical risks, including communication, resupply, crewmember health, and evacuation. The current spaceflight pharmaceutical formulary consists of medications indicated to treat a variety of anticipated medical events and healthcare needs during spaceflight, but depends on a robust consumables resupply chain, which may be strained for a Lunar, and possibly non-existent for a Mars mission. The specific medications selections for the formulary may change to optimally align with the mission, crew compliment, and spacecraft design. Medical support at long-duration exploration missions will differ from LEO missions due to mission duration, lack of consumables resupply, prolonged exposure to space radiation, and the absence of emergency medical return capability. Loss of medication resupply limits or removes the ability to replace medications that have been exhausted or degraded, potentially exacerbating the medical risk posture. To address these anticipated risks, long-duration missions must consider use of novel medical technologies, treatment modalities, and smart medical systems that offer greater crew autonomy, such as physiologically based pharmacokinetic modeling, drug repurposing, on demand drug synthesis, or wearable drug delivery / monitoring devices. Once an ideal formulary for exploration space is determined, it is essential to establish the chemical and physical stability of each medication compound, as well as its safety by identifying its degradation profiles and products. Although few studies have been conducted to provide evidence on the physicochemical stability of pharmaceuticals during space missions, the data suggests that the spaceflight environment may promote degradation in some pharmaceuticals. Formulary drug purity and efficacy should be verified by pharmaceutical stability assessments, and can be realized non-destructively, and accessed in remote environments. Non-destructive pharmaceutical analysis and statistical modelling techniques could optimize exploration spaceflight medical care by enabling early detection of suboptimal therapeutics. Likewise, novel packaging, storage strategies, and dosage form innovations are promising countermeasures to optimize pharmaceutical shelf life, purity, and quality of exploration spaceflight medications. As we prepare for more distant exploration missions, risk management planning for astronaut healthcare should include the assembly of a medication formulary that is comprehensive enough to prevent or treat anticipated medical events, remains safe and chemically stable, and retains sufficient potency to last for the duration of the mission. Following extensive review of the literature, we will present innovative formulary optimization strategies, pharmaceutical stability assessment techniques, and storage and packaging solutions that could enhance drug safety and efficacy for future exploration spaceflight missions.

Vernie R Daniels↗

Low pressure drop advanced swirl technology gas filter

A media-free filter device for a supercritical fluid process is disclosed. The media-free filter device includes a first pipe section connected in flow communication with a closed-loop system for a supercritical fluid. A y-pipe segment intersects the first pipe section at an intersection joint. The intersection joint intersects at a descending obtuse angle with respect to the first pipe section flow direction. The y-pipe segment is open at the intersection joint and closed opposite the intersection joint, in flow communication with the first pipe section. The y-pipe section induces an eddy current turbulence zone adjacent the intersection joint to remove substantially all contaminants suspended in the supercritical fluid; and the contaminants are deposited in the descending y-pipe segment. An SCO2 process incorporating the media-free filter device is also disclosed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Materials and methods for the preparation of nanocomposites

Disclosed herein is an isolable colloidal particle comprising a nanoparticle and an inorganic capping agent bound to the surface of the nanoparticle, a method for making the same in a biphasic solvent mixture, and the formation of structures and solids from the isolable colloidal particle. The process can yield photovoltaic cells, piezoelectric crystals, thermoelectric layers, optoelectronic layers, light emitting diodes, ferroelectric layers, thin film transistors, floating gate memory devices, phase change layers, and sensor devices.

36 MATERIALS SCIENCE↗

Carbon composition with hierarchical porosity, and methods of preparation

A method for fabricating a porous carbon material possessing a hierarchical porosity, the method comprising subjecting a precursor composition to a curing step followed by a carbonization step, the precursor composition comprising: (i) a templating component comprised of a block copolymer, (ii) a phenolic component, (iii) a dione component in which carbonyl groups are adjacent, and (iv) an acidic component, wherein said carbonization step comprises heating the precursor composition at a carbonizing temperature for sufficient time to convert the precursor composition to a carbon material possessing a hierarchical porosity comprised of mesopores and macropores. Also described are the resulting hierarchical porous carbon material, a capacitive deionization device in which the porous carbon material is incorporated, as well as methods for desalinating water by use of said capacitive deionization device.

36 MATERIALS SCIENCE↗

Laboratory Plasma Source as an MHD Model for Astrophysical Jets

The significance of the work described herein lies in the demonstration of Magnetized Coaxial Plasma Gun (MCG) devices like CPS-1 to produce energetic laboratory magneto-flows with embedded magnetic fields that can be used as a simulation tool to study flow interaction dynamic of jet flows, to demonstrate the magnetic acceleration and collimation of flows with primarily toroidal fields, and study cross field transport in turbulent accreting flows. Since plasma produced in MCG devices have magnetic topology and MHD flow regime similarity to stellar and extragalactic jets, we expect that careful investigation of these flows in the laboratory will reveal fundamental physical mechanisms influencing astrophysical flows. Discussion in the next section (sec.2) focuses on recent results describing collimation, leading flow surface interaction layers, and turbulent accretion. The primary objectives for a new three year effort would involve the development and deployment of novel electrostatic, magnetic, and visible plasma diagnostic techniques to measure plasma and flow parameters of the CPS-1 device in the flow chamber downstream of the plasma source to study, (1) mass ejection, morphology, and collimation and stability of energetic outflows, (2) the effects of external magnetization on collimation and stability, (3) the interaction of such flows with background neutral gas, the generation of visible emission in such interaction, and effect of neutral clouds on jet flow dynamics, and (4) the cross magnetic field transport of turbulent accreting flows. The applicability of existing laboratory plasma facilities to the study of stellar and extragalactic plasma should be exploited to elucidate underlying physical mechanisms that cannot be ascertained though astrophysical observation, and provide baseline to a wide variety of proposed models, MHD and otherwise. The work proposed herin represents a continued effort on a novel approach in relating laboratory experiments to astrophysical jet observation. There exists overwhelming similarity among these flows that has already produced some fascinating results and is expected to continue a high pay off in future flow similarity studies.

Mayo, Robert M.↗

A fast and large bandwidth superconducting variable coupler

Variable microwave-frequency couplers are highly useful components in classical communication systems and likely will play an important role in quantum communication applications. Conventional semiconductor-based microwave couplers have been used with superconducting quantum circuits, enabling, for example, the in situ measurements of multiple devices via a common readout chain. However, the semiconducting elements are lossy and furthermore dissipate energy when switched, making them unsuitable for cryogenic applications requiring rapid, repeated switching. Superconducting Josephson junction-based couplers can be designed for dissipation-free operation with fast switching and are easily integrated with superconducting quantum circuits. These enable on-chip, quantum-coherent routing of microwave photons, providing an appealing alternative to semiconductor switches. Here, we present and characterize a chip-based broadband microwave variable coupler, tunable over 4-8GHz with over 1.5GHz instantaneous bandwidth, based on the superconducting quantum interference device with two parallel Josephson junctions. The coupler is dissipation-free and features large on-off ratios in excess of 40dB, and the coupling can be changed in about 10ns. The simple design presented here can be readily integrated with superconducting qubit circuits and can be easily generalized to realize a four- or more port device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Comparison of Electromagnetic Transient and Phasor Dynamic Simulations: Implications for Inverter Dominated Systems

The simulation of very high shares of inverter-based resources in power systems has begun to draw into question the validity of phasor domain tools in capturing relevant dynamics. Electromagnetic transient simulators can capture the dynamics of power electronics with substantially smaller time steps, but are computationally expensive. This work contrasts the results of phasor domain and electromagnetic transient tools for simulations on a validated model of the Maui power system operating at very high inverter-based resource shares with near zero voltage forming devices. The results show that the phasor domain tool predicts optimistic stability with fewer voltage forming elements on the network, and loses computational stability before the electromagnetic transient tool. As the electromagnet transient model is of the entire system, and system-wide discrepancies are observed, this case study of a physical power system highlights the potential need for system-wide detailed modeling during periods of very high shares of inverter-based resources and few voltage forming devices.

electromagnetic transient-domain↗

Poor confinement in stellarators at high energy

High-energy particle resonances can modify particle distributions and even cause significant particle loss. Resonances can be present in any toroidal confinement device and can easily be found numerically. Many stellarators have weak magnetic shear so that large islands and large chaotic regions can be produced by resonant perturbations with small amplitudes. Additionally, while the choice of the field line helicity profile in the plasma can limit the presence of resonances at low particle energy, the resonance location is energy-dependent, and they can move into the plasma at higher energy. If resonances match the toroidal variation of the equilibrium, they can produce wide islands in the phase space of orbits even in the absence of perturbations due to instabilities. These islands increase in size with particle energy and can seriously affect the confinement of high-energy ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Stand Alone Pressure Measurement Device (SAPMD) for the space shuttle Orbiter, part 1

The specifications for the Stand Alone Pressure Measurement Device (SAPMD) are as follows: the SAPMD shall measure ambient pressure at the surface of the Orbiter TPS in the range of 0 to 15 pounds per square inch absolute (PSIA). Measurement will begin at solid rocket booster (SRB) ignition as sensed by appropriate vibration sensing elements in the SAPMD. Pressure and corresponding real-time data are to be recorded every one tenth second for 140 seconds and at the end of the recording period, the operation will be discontinued with the data preserved for interrogation subsequent to Orbiter re-entry and landing. The type and size of the battery shall be such as to allow the vibration sensing elements and a real-time clock to be initialized a minimum of 30 day prior to launch and still provide power as necessary to perform the 140 second data recording period after SRB ignition. Battery installation shall be in such a manner as to allow battery replacement without removing the SAPMD from its position or removing more than one TPS tile. The SAPMD must be mounted in specific locations under tile of the TPS. To accommodate such mounting, the absolute maximum physical dimensions much not exceed 6.0 inches in length, 1.5 inches in width, and 0.4 inches in height, and the device shall be of such configuration that it can be bonded to the Orbiter skin at the joint line of two TPS tiles with the pressure sensing port at the surface of the tile. The SAPMD must remain operational in the temperature range of -40 to +85 C and survive storage temperature of -55 to +125 C. The pressure port must withstand 934 C without causing damage to the TPS during entry and must remain functional at 262 C during ascent. The accuracy of the pressure measurement must be plus or minus one-half PSIA over a temperature range of 0 to +36 C. All the specifications were met and verified by prototype testing and documented in the enclosed test data. Four flight-qualified models were fabricated and of these, two were delivered and successfully flown in the cargo bay of STS-26.

Tomlinson, Bill↗

First Experiments and Radiographs on the MegaJOuLe Neutron Imaging Radiography (MJOLNIR) Dense Plasma Focus

We report a dense plasma focus (DPF) is a relatively compact coaxial plasma gun, which completes its discharge as a Z-pinch. These devices are designed to operate at a variety of scales to produce short (<100 ns) pulses of ions, X-rays, and/or neutrons. LLNL recently constructed and brought into operation a new device, the MegaJOuLe Neutron Imaging Radiography (MJOLNIR) DPF, which is designed for radiography and high-yield operations. This device has been commissioned and has achieved neutron yields of up to 3.8E11 neutrons/pulse at 2.5-MA peak current while operating at up to 1 MJ of stored energy in its original pulsed power configuration. MJOLNIR is equipped with a wide range of diagnostics, including nuclear activation detectors, neutron time-of-flight (nToF) detectors, a fast-framing camera, optical light gates, and a time-gated neutron and X-ray imager. LLNL also runs unique particle-in-cell (PIC) simulations of DPF discharges in the Chicago code and has gained significant insight into the various physical factors that influence neutron yield. MJOLNIR is one of the first DPFs whose design and continual upgrades are heavily influenced by model predictions. In this article, we describe insights from modeling, device operation, and recent results. Comparisons between modeling predictions and measurements, as well as X-ray and neutron images are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Scalable Multiphysics Block Preconditioning for Low Mach Number Compressible Resistive MHD with Application to Magnetic Confinement Fusion

This study investigates multiphysics block preconditioners that are critical in devising scalable Newton–Krylov iterative solvers for longer time-scale fully implicit fluid plasma models. The specific model of interest is the visco-resistive, low Mach number, compressible magnetohydrodynamics (MHD) model. This model describes the dynamics of conducting fluids in the presence of electromagnetic fields and can be used to study aspects of astrophysical phenomena, important science and technology applications, and basic plasma physics. The specific application of interest that motivates this study is the macroscopic simulation of longer time-scale stability and disruptions of magnetic confinement fusion devices, specifically the ITER Tokamak. The computational solution of the governing balance equations for mass, momentum, heat transfer, and magnetic induction for resistive MHD systems can be extremely challenging. These difficulties arise from both the strong nonlinear, nonsymmetric coupling of fluid and electromagnetic phenomena as well as the significant range of time and length scales that the interactions of these physical mechanisms produce. To handle the range of time and spatial scales of interest, a fully implicit unstructured variational multiscale finite element formulation is employed. For the scalable solution of the Newton linearized systems, fully coupled block preconditioners are designed to leverage algebraic multigrid subsolves. In conclusion, results are presented for the strong and weak scaling of the method as well as the robustness of these techniques for a large range of Lundquist numbers.

97 MATHEMATICS AND COMPUTING↗

Physiochemical Machine Learning Models Predict Operational Lifetimes of CH3NH3PbI3 Perovskite Solar Cells

Halide perovskites are promising photovoltaic (PV) materials with the potential to lower the cost of electricity and greatly expand the penetration of PV if they can demonstrate long-term stability under illumination in the presence of moisture and oxygen. The solar cell service lifetime as quantified by the T80 (the time required for the power conversion efficiency to drop to 80% of its starting value) is a useful metric to assess stability. The T80 for utility, commercial, or residential PV systems needs to be several decades in order to yield low-cost electricity, and thus it is not practical to directly measure the T80. It would be useful if T80 could be predicted from the initial dynamics of a solar cell’s performance, but until now no models have been developed to forecast T80. In this work, we report the development of machine learning models to predict T80 of ITO/NiOx/CH3NH3PbI3/C60/BCP/Ag solar cells operating at maximum power point under 1-sun equivalent photon flux in air at varying temperatures and relative humidities. Efficiency losses are driven by short-circuit current and fill factor, indicating that chemical decomposition of the perovskite is a major contributor to degradation. Spatial patterns evident from in situ dark field optical microscopy suggest that the electric field gradient at device edges plays a significant role in perovskite decomposition, along with photochemical reactions with O2 and H2O. Models are trained using a menu of features from three distinct categories: (i) features based on measurements of the initial rates of change of device parameters, (ii) features based on the ambient conditions during operation (temperature, & partial pressure of H2O), and (iii) features based on underlying physics and chemistry. We show that a theory-based physiochemical feature derived from a model of the chemical reaction kinetics of the rate of degradation of the CH3NH3PbI3 is particularly valuable for prediction. This physiochemical feature was selected as the first or second most dominant feature in the best performing models. With a dataset consisting of 45 accelerated degradation experiments with T80 that range over a factor of 30, the model predicts T80 with an accuracy of about 40% (|predicted T80 - observed T80| / observed T80) on samples not used in training. This hybrid ML approach should be effective when applied to other compositions, device architectures, and advanced packaging schemes.

14 SOLAR ENERGY↗

Physiochemical Machine Learning Models Predict Operational Lifetimes of CH3NH3PbI3 Perovskite Solar Cells

Halide perovskites are promising photovoltaic (PV) materials with the potential to lower the cost of electricity and greatly expand the penetration of PV if they can demonstrate long-term stability under illumination in the presence of moisture and oxygen. The solar cell service lifetime as quantified by the T80 (the time required for the power conversion efficiency to drop to 80% of its starting value) is a useful metric to assess stability. The T80 for utility, commercial, or residential PV systems needs to be several decades in order to yield low-cost electricity, and thus it is not practical to directly measure the T80. It would be useful if T80 could be predicted from the initial dynamics of a solar cell’s performance, but until now no models have been developed to forecast T80. In this work, we report the development of machine learning models to predict T80 of ITO/NiOx/CH3NH3PbI3/C60/BCP/Ag solar cells operating at maximum power point under 1-sun equivalent photon flux in air at varying temperatures and relative humidities. Efficiency losses are driven by short-circuit current and fill factor, indicating that chemical decomposition of the perovskite is a major contributor to degradation. Spatial patterns evident from in situ dark field optical microscopy suggest that the electric field gradient at device edges plays a significant role in perovskite decomposition, along with photochemical reactions with O2 and H2O. Models are trained using a menu of features from three distinct categories: (i) features based on measurements of the initial rates of change of device parameters, (ii) features based on the ambient conditions during operation (temperature, & partial pressure of H2O), and (iii) features based on underlying physics and chemistry. We show that a theory-based physiochemical feature derived from a model of the chemical reaction kinetics of the rate of degradation of the CH3NH3PbI3 is particularly valuable for prediction. This physiochemical feature was selected as the first or second most dominant feature in the best performing models. With a dataset consisting of 45 accelerated degradation experiments with T80 that range over a factor of 30, the model predicts T80 with an accuracy of about 40% (|predicted T80 - observed T80| / observed T80) on samples not used in training. This hybrid ML approach should be effective when applied to other compositions, device architectures, and advanced packaging schemes.

14 SOLAR ENERGY↗

Sketched Nanoscale KTaO 3 -Based Superconducting Quantum Interference Device

The discovery of two-dimensional superconductivity in LaAlO 3 /KTaO 3 (111) and (110) interfaces has raised significant interest in this system. In this paper, we report the first successful fabrication of a direct current superconducting quantum interference device (dc-SQUID) in the KTO system. The key device elements, superconducting weak links, are created by conductive atomic force microscope lithography, which can reversibly control the conductivity at the LAO/KTO (110) interface with nanoscale resolution. The periodic modulation of the SQUID critical current 𝐼 c ⁡(𝐵) with magnetic field corresponds well with our theoretical modeling, which reveals a large kinetic inductance of the superconducting two-dimensional electron gas in KTO. The kinetic inductance of the SQUID is tunable by electrical gating from the back, due to the large dielectric constant of KTO. The demonstration of weak links and SQUIDs in KTO broadens the scope for exploring the underlying physics of KTO superconductivity, including the role of spin-orbit coupling, pairing symmetry, and inhomogeneity. It also promotes KTO as a versatile platform for a growing family of quantum devices, which could be applicable in the realm of quantum computing and information.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Disruption modelling for engineering and physics design of ST-E1 fusion power plant

Plasma disruptions represent a critical challenge for high-performance tokamak operations, as they can compromise machine integrity and reduce operational availability. Although future fusion devices essentially need to incorporate strategies to minimise disruption occurrence, complete avoidance remains unattainable. Consequently, assessing and characterising unmitigated disruption consequences is fundamental for the design and qualification of next-generation fusion power plants. This work supports the pre-conceptual design of ST-E1, a low aspect-ratio Tokamak Fusion Power Plant developed by Tokamak Energy Ltd., by presenting a comprehensive disruption modelling approach applied across different design stages. The methodology integrates both physics and engineering considerations to evaluate the impact of disruptions on machine performance and structural integrity. From an engineering perspective, several ST-E1 layout options were analysed to investigate the electromagnetic response of key components under disruption-induced loads, enabling comparison between alternative design solutions. On the physics side, a broad set of disruption scenarios was explored, scanning operational space parameters, plasma-material interactions, and associated thermal loads. Furthermore, the study examined variations in disruption behaviour arising from different reference equilibria, focusing on a range starting from Double Null to Single Null configurations, reflecting the increasing up-down asymmetry consequences. The results reveal significant contrasts in plasma dynamics and structures electromagnetic behaviour between configurations, highlighting the importance of disruption modelling in guiding design choices. These analyses have proven instrumental in shaping ST-E1 development, offering critical insights for mitigating risks and optimising future fusion power plant designs.

Borowiec, Katarzyna [ORNL] (ORCID:0000000335911739↗

Using Explainable Artificial Intelligence to Predict Perovskite Solar Cell Electrical Metastability from Operando Photoluminescence Images in Accelerated Stress Testing

Metal halide perovskite (MHP) solar cells exhibit a metastable response to bias governed by coupled ionic–electronic processes, complicating the conventional reciprocity relation between luminescence intensity and device open-circuit voltage (V oc ). This limits the use of luminescence as a diagnostic for device screening or accelerated stress testing, motivating new approaches that can interpret photoluminescence (PL) signals under nonequilibrium conditions. From the artificial intelligence perspective, we develop an explainable deep learning framework that integrates convolutional neural networks (CNN), long short-term memory (LSTM) layers, and an attention mechanism to learn spatiotemporal features from operando photoluminescence PL image sequences. The model achieves a mean absolute error of ±0.027 V in predicting open-circuit voltage transients and reduces extreme-tail errors by up to 78% compared to physics-based reciprocity calculations. Gradient-weighted Class Activation Mapping (Grad-CAM) provides interpretability by highlighting physically meaningful regions such as electrode edges and emergent defect features. From the engineering application perspective, this framework enables accurate, contactless prediction of device V oc and identification of degradation-relevant features during accelerated aging of perovskite solar cells. This approach demonstrates how explainable AI can enhance operando diagnostics and reliability analysis in photovoltaic devices under nonequilibrium conditions.

14 SOLAR ENERGY↗

Charge collection efficiency in back-illuminated Charge-Coupled Devices

Low noise CCDs fully-depleted up to 675 micrometers have been identified as a unique tool for Dark Matter searches and low energy neutrino physics. The charge collection efficiency (CCE) for these detectors is a critical parameter for the performance of future experiments. We present here a new technique to characterize CCE in back-illuminated CCDs based on soft X-rays. This technique is used to characterize two different detector designs. The results demonstrate the importance of the backside processing for detection near threshold, showing that a recombination layer of a few microns significantly distorts the low energy spectrum. The studies demonstrate that the region of partial charge collection can be reduced to less than 1 micrometer thickness with adequate backside processing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗