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At least 73 records · Page 4

Robust deep learning–based protein sequence design using ProteinMPNN

Although deep learning has revolutionized protein structure prediction, almost all experimentally characterized de novo protein designs have been generated using physically based approaches such as Rosetta. Here, we describe a deep learning–based protein sequence design method, ProteinMPNN, that has outstanding performance in both in silico and experimental tests. On native protein backbones, ProteinMPNN has a sequence recovery of 52.4% compared with 32.9% for Rosetta. The amino acid sequence at different positions can be coupled between single or multiple chains, enabling application to a wide range of current protein design challenges. We demonstrate the broad utility and high accuracy of ProteinMPNN using x-ray crystallography, cryo–electron microscopy, and functional studies by rescuing previously failed designs, which were made using Rosetta or AlphaFold, of protein monomers, cyclic homo-oligomers, tetrahedral nanoparticles, and target-binding proteins.

59 BASIC BIOLOGICAL SCIENCES↗

Trajectory control of robot manipulators with closed-kinematic chain mechanism

The problem of Cartesian trajectory control of a closed-kinematic chain mechanism robot manipulator, recently built at CAIR to study the assembly of NASA hardware for the future Space Station, is considered. The study is performed by both computer simulation and experimentation for tracking of three different paths: a straight line, a sinusoid, and a circle. Linearization and pole placement methods are employed to design controller gains. Results show that the controllers are robust and there are good agreements between simulation and experimentation. The results also show excellent tracking quality and small overshoots.

Nguyen, Charles C.↗

Cartesian path control of a two-degree-of-freedom robot manipulator

The problem of cartesian trajectory control of a closed-kinematic chain mechanism robot manipulator with possible space station applications is considered. The study was performed by both computer simulation and experimentation for tracking of three different paths: a straight line, a sinusoid and a circle. Linearization and pole placement methods are employed to design controller gains. Results show that the controllers are robust and there are good agreements between simulation and experimentation. Excellent tracking quality and small overshoots are also evident.

Nguyen, Charles C.↗

Ignition Delay Times and Chemical Kinetic Model Validation for Hydrogen and Ammonia Blending With Natural Gas at Gas Turbine Relevant Conditions

Ignition delay times from undiluted mixtures of natural gas (NG)/H 2 /Air and NG/NH 3 /Air were measured using a high-pressure shock tube at the University of Central Florida. The combustion temperatures were experimentally tested between 1000 and 1500 K near a constant pressure of 25 bar. As mentioned, mixtures were kept undiluted to replicate the same chemistry pathways seen in gas turbine combustion chambers. Recorded combustion pressures exceeded 200 bar due to the large energy release, hence why these were performed at the high-pressure shock tube facility. The data are compared to the predictions of the NUIGMech 1.1 mechanism for chemical kinetic model validation and refinement. An exceptional agreement was shown for stoichiometric conditions in all cases but strayed at lean and rich equivalence ratios, especially in the lower temperature regime of H 2 addition and all temperature ranges of the baseline NG mixture. Hydrogen addition also decreased ignition delay times by nearly 90%, while NH 3 fuel addition made no noticeable difference in ignition time. NG/NH 3 exhibited similar chemistry to pure NG under the same conditions, which is shown in a sensitivity analysis. Here, the reaction CH 3 + O 2 = CH 3 O + O is identified and suggested as a possible modification target to improve model performance. Increasing the robustness of chemical kinetic models via experimental validation will directly aid in designing next-generation combustion chambers for use in gas turbines, which in turn will greatly lower global emissions and reduce greenhouse effects.

33 ADVANCED PROPULSION SYSTEMS↗

Hydrogen and Ammonia Blending With Natural Gas: Ignition Delay Times and Chemical Kinetic Model Validation at Gas Turbine Relevant Conditions

Abstract Ignition delay times from undiluted mixtures of natural gas (NG)/H2/Air and NG/NH3/Air were measured using a high-pressure shock tube at the University of Central Florida. The combustion temperatures were experimentally tested between 1000–1500 K near a constant pressure of 25 bar. As mentioned, mixtures were kept undiluted to replicate the same chemistry pathways seen in gas turbine combustion chambers. Recorded combustion pressures exceeded 200 bar due to the large energy release, hence why these were performed at the high-pressure shock tube facility. The data is compared to the predictions of the NUIGMech 1.1 mechanism for chemical kinetic model validation and refinement. An exceptional agreement was shown for stoichiometric conditions in all cases but strayed at lean and rich equivalence ratios, especially in the lower temperature regime of H2 addition and all temperature ranges of the baseline NG mixture. Hydrogen addition also decreased ignition delay times by nearly 90%, while NH3 fuel addition made no noticeable difference in ignition time. NG/NH3 exhibited similar chemistry to pure NG under the same conditions, which is shown in a sensitivity analysis. The reaction CH3 + O2 = CH3O + O is identified and suggested as a possible modification target to improve model performance. Increasing the robustness of chemical kinetic models via experimental validation will directly aid in designing next-generation combustion chambers for use in gas turbines, which in turn will greatly lower global emissions and reduce greenhouse effects.

Pierro, Michael↗

A High-Pressure Shock Tube Study of Hydrogen and Ammonia Addition to Natural Gas for Reduced Carbon Emissions in Power Generation Gas Turbines

Ignition delay times from undiluted mixtures of natural gas (NG)/H2/Air and NG/NH3/Air were measured using a high-pressure shock tube at the University of Central Florida. The combustion temperatures were experimentally tested between 1000-1500 K near a constant pressure of 25 bar. Mixtures were kept undiluted to replicate the same chemistry pathways seen in gas turbine combustion chambers. Recorded combustion pressures exceeded 200 bar due to the large energy release, hence why these were performed at the high-pressure shock tube facility. The data is compared to the predictions of the NUIGMech 1.1 mechanism for chemical kinetic model validation and refinement. An exceptional agreement was shown for stoichiometric conditions in all cases but strayed at lean and rich equivalence ratios, especially in the lower temperature regime of H2 addition and all temperature ranges of the baseline NG mixture. Hydrogen addition also decreased ignition delay times by nearly 90%, while NH3 fuel addition made no noticeable difference in ignition delay time. NG/NH3 exhibited similar chemistry to pure NG under the same conditions, which is shown in a sensitivity analysis, demonstrating hydrogen chemistry to be dominant in NG/H2 mixtures and hydrocarbon chemistry to be dominant in NG/NH3 mixtures. The reaction CH3 + O2 = CH3O + O is identified and suggested as a possible modification target to improve model performance. Increasing the robustness of chemical kinetic models via experimental validation will directly aid in designing next-generation combustion chambers for use in gas turbines, which in turn will greatly lower global emissions and reduce greenhouse effects.

Pierro, Michael↗

Hidden Spin-Valley Locking Stabilizes Nanosecond Spin Polarization in 2D Perovskites

Room-temperature spin control in semiconductors is fundamental to spin-optoelectronics. Although inversion symmetry breaking offers one path for spin control in semiconductors, strong spin dephasing at elevated temperatures remains a persistent limitation. Hidden spin polarization without global symmetry breaking provides another promising material design strategy, but robust spin stabilization from this effect has yet to be experimentally realized. Here we show spin stabilization at room temperature in two-dimensional hybrid organic-inorganic perovskites through hidden spin-valley locking. We use functional non-primary ammonium cations to induce symmetry-breaking distortions in the metal-halide layers, producing giant local spin splitting while preserving global inversion symmetry. Time-resolved circular dichroism measurements reveal optically generated spin-polarized carriers that persist for 686 ps in (AzOH)2PbI4 and 4.7 ns in the lead-free analogue (AzOH)2SnI4 at room temperature, without an external magnetic field. First-principles calculations suggest that these long lifetimes arise from hidden spin valleys, enhanced dielectric screening and reduced spin-orbit-induced scattering in the Sn-based compound. Our design paradigm unlocks inversion-symmetric semiconductors with ultralong spin lifetimes, broadening the materials options for light-driven spin control.

14 SOLAR ENERGY↗

Active vibration absorber for the CSI evolutionary model - Design and experimental results

The development of control of large flexible structures technology must include practical demonstrations to aid in the understanding and characterization of controlled structures in space. To support this effort, a testbed facility has been developed to study practical implementation of new control technologies under realistic conditions. The paper discusses the design of a second order, acceleration feedback controller which acts as an active vibration absorber. This controller provides guaranteed stability margins for collocated sensor/actuator pairs in the absence of sensor/actuator dynamics and computational time delay. Experimental results in the presence of these factors are presented and discussed. The robustness of this design under model uncertainty is demonstrated.

Bruner, Anne M.↗

Mixed H2/H-Infinity Control of a Flexible Space Structure

As theory progresses for design and analysis of robust multivariable control laws, synthesis procedures and to a larger extent, experimental verification generally lags behind. Recent developments in robust control theory have extended the H-infinity and mu-synthesis methods to incorporate H2 properties in the control synthesis. A major difficulty in implementing robust controllers is the order of the compensator and associated complexity of the computation required for synthesis, especially when order constraints are imposed. This paper presents results of system identification and robust control design for the Controls/Structures Interaction Ground Test Facility at NASA/Marshall Space Flight Center.

Whorton, Mark↗

The battery failure databank: Insights from an open-access database of thermal runaway behaviors of Li-ion cells and a resource for benchmarking risks

The thermal response of Li-ion cells can greatly vary for identical cell designs tested under identical conditions, the distribution of which is costly to fully characterize experimentally. The open-source Battery Failure Databank presented here contains robust, high-quality data from hundreds of abuse tests spanning numerous commercial cell designs and testing conditions. Data was gathered using a fractional thermal runaway calorimeter and contains the fractional breakdown of heat and mass that was ejected, as well as high-speed synchrotron radiography of the internal dynamic response of cells during thermal runaway. The distribution of thermal output, mass ejection, and internal response of commercial cells are compared for different abuse-test conditions, which when normalized on a per amp-hour basis show a strong positive correlation between heat output from cells, the fraction of mass ejected from the cells, their energy- and power-density. Ejected mass was shown to contain 10x more heat per gram than non-ejected mass. The causes of 'outlier' thermal and ejection responses i.e., extreme cases, are elucidated by high-speed radiography which showed how occurrences such as vent clogging can create more hazardous conditions. High-speed radiography also demonstrated how the time-resolved interplay of thermal runaway propagation and mass ejection influences the total heat generated.

25 ENERGY STORAGE↗

Machine-Learning-Driven Discovery of Water Splitting BaFe 2 O 4 and Human-in-the-Loop Improvement via Al-Substitution for Increased Thermal Stability

Thermochemical hydrogen (TCH) production offers a promising method for converting thermal energy into hydrogen fuel through heat-driven redox cycles of metal oxides. Here, in this work a defect graph neural network (dGNN) was used to predict oxygen vacancy formation energies ΔH V O combined with Materials Project predictions of oxygen chemical potential stability to screen candidate oxides via high-throughput database analysis. BaFe 2 O 4 was identified as a promising material for experimental validation based on its predicted ΔH V O , oxygen chemical potential stability range, and potential for tunable substitutions to improve thermal properties. Experimental validation using thermogravimetric analysis (TGA), stagnation flow reactor (SFR), X-ray diffraction (XRD), and electron microscopy confirmed positive water-splitting behavior but also revealed limitations in thermal stability under aggressive reduction conditions. To address this, a human-in-the-loop modification strategy was employed introducing Al substitution in BaFe 2–x Al x O 4 ; this modification improves thermal stability, alters the crystal structure and enhances overall performance. These results demonstrate a combined computational and experimental workflow in which machine learning accelerates identification of promising candidates, while targeted experimental design enables optimization of functional performance. This approach advances the development of robust, cost-effective TCH materials and highlights the importance of integrating data-driven discovery with human-guided materials design in paving the way for scalable hydrogen production technologies.

organic↗

Development of coated heat flux gauges for fast responding measurements

Thermal systems often exhibit transient behaviors that have important implications for the operation of the system and can be difficult to predict. For these reasons, experimental testing is often required to ensure system durability requirements are achieved. One important parameter governing the survivability of components in hot, high-stress environments is the heat flux into the part that dictates the temperature distribution for the component. However, sensors required to experimentally characterize heat fluxes in extreme environments must also be resilient. Here, this study presents the development of coated heat transfer gauges capable of robust, high-frequency measurements in turbine research facilities. The addition of a protective coating increases the durability of the gauge, but inherent of that coating is the attenuation of high-frequency temperature penetrations. As a result, this study first outlines the use of analytical solutions to define a gauge design for a specific frequency range and heat transfer, ensuring that subsurface signals can be rectified to surface conditions through inverse methods. Then, the fabrication of polyimide substrate sensors with a parylene-F coating is described. Micro surface heaters added to the custom sensors were used to determine important geometric and thermal properties necessary to calculate accurate surface heat flux. Ultimately, this work shows increased sensor robustness in a turbine test bed and experimentally validates that the frequency response of the fabricated sensors meet the design intent.

47 OTHER INSTRUMENTATION↗

Functional and Operating Requirements for the Microreactor Agile Non-Nuclear Experimental Test Bed (MAGNET)

Microreactors, or small, transportable reactors with a capacity of < 20 MWTH, are sought to provide heat and power for myriad applications in remote areas, military installations, emergency operations, humanitarian missions and disaster relief zones as illustrated in Figure 1. These small, transportable reactor designs, while offering many advantages, are largely untested and unproven. System and component testing is needed to demonstrate to regulators that these designs are safe and to convince customers that the systems are robust, reliable, and efficient. The microreactor agile non-nuclear experimental test bed (MAGNET) is being constructed at Idaho National Laboratory to assist with the development, demonstration, and validation of microreactor components and systems. MAGNET will support technology maturation to reduce uncertainty and risk relative to the operation and deployment of this unique class of systems. Stakeholders for this test bed include microreactor developers, energy users, and regulators. Regulators will be engaged early in the design and testing to expedite regulatory approval and licensing. Within MAGNET, systems and components can be safely tested, providing valuable information on operating regimes, failure modes, and thresholds. Since there are various types of microreactors being proposed, which can be classified according to their core cooling method, heat-pipes, gas-cooled (pebble bed or prismatic), molten salt, light water, or light water, the goal is to provide a test bed that is broadly applicable to multiple microreactor concepts. Each reactor type poses a different set of design and operational challenges and performance claims stated by commercial vendors have not been independently verified through rigorous testing. The initial set of tests to be performed in MAGNET are targeted towards demonstrating the feasibility and performance of heat-pipe cooled reactors, since this concept is unique to very small nuclear reactors. However, the testbed will be constructed to accommodate other designs in addition to heat-pipe cooled reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Development of NDE/NDT Tools for High-Volume & High-Speed Inspection of CFRP Structures in Automotive Manufacturing

Main advantages of the air-coupled ultrasound testing (ACUT) and electromagnetic testing (EMT) techniques for NDE of CFRP composites were non-contact sensing, scalability for high-speed inspection, cost-effectiveness, and non-hazardous operation. Despite these advantages, no systems that would satisfy the project requirements were commercially available. Hence, one of the major efforts of the Michigan State University (MSU) team at the initial stage of the project was to close this technological gap by developing, optimizing, and validating array sensors that would provide sufficient sensitivity, spatial coverage, and resolution for robust defect detection. Optimization of the ACUT and EMT sensor designs was performed using experimentally validated finite element models. Initial experiments using array probes were conducted on relatively flat CFRP samples. In parallel, the MSU team designed and assembled a portable platform with two robotic arms. The robots were equipped with newly designed sensors that enabled high-speed NDE of curved CFRP parts. Presently, the developed robotic platform can be used as a demo/template NDE system, which is easily adaptable to manufacturing environments and in-line NDE. The ACUT NDE system developed by the MSU team used a high-power 4-channel pulser receiver for parallel data acquisition. The array probes were designed by stacking commercially available ACUT transducers, which operated in the frequency range between 100 kHz and 500 kHz. MSU optimized the excitation procedure and developed wave focusing cones so as to reduce the crosstalk between the transducers and to provide higher pulse repletion frequency (PRF). The through-transmission (TT) and single-side access (SSA) inspection modes were successfully implemented. In the TT-ACUT, structural defects in CFRP were detected by passing ultrasonic waves through the test part. Hence, the ACUT transmitters and receivers needed to be placed on the opposite sides of the test part. In the SSA-ACUT, guided waves (GW) were excited in the test part using the transmitters and were sensed by the receivers from the same side. Multi-channel TT-ACUT and SSA-ACUT provided high-speed NDE, and were successfully validated on CFRP test samples with interlaminar delaminations and other embedded defects The EM techniques developed by the MSU team included: 1) eddy current testing (ECT), 2) capacitive imaging (CI) and hybrid dual-mode imaging. In ECT, structural damage was detected in CFRP using coils sensor arrays. In ECT, the excitation magnetic field is generated by passing an alternating current through a coil, which is placed above the test sample. The excitation field penetrates the conductive sample and induces the eddy currents in its transect. In turn, the eddy currents generate the reaction field, which affects the total field sensed by a coil. Hence, the presence of structural flaws will alter the eddy current flow and the picked-up signal. ECT is mostly sensitive to local changes of the electric conductivity of the test sample, and CFRPs are mostly conductive in the direction of carbon fibers. Hence, ECT was well suited for the detection of fiber damage/fiber irregularities. The MSU team developed printed circuit boards (PCB) with coil sensor arrays optimized for NDE of CFRP. Unlike most commercial probes designed for ECT of metallic structures, the MSU array probes were designed for operation in [1-10] MHz frequency range, which was optimal for low-conductive CFRP. Multiple sensing topologies (coil groups excitation/sensing arrangements) were implemented and successfully validated. Capacitive Imaging (CI) technique developed by MSU was complementary to ECT. In contrast to ECT, which was sensitive to local changes of the electrical conductivity, the CI was sensitive to local changes of the dielectric constant. Therefore, CI could provide information about matrix damage/matrix irregularities in CFRP. The MSU CI sensor arrays were made of multiple circular or rectangular open-plate capacitors printed on PCB. Sensors of this type are not commercially available. In addition to ECT and CI, the MSU team developed a hybrid (dual-mode) inductive/capacitive measurement technique that synergistically combined the benefits of inductive and capacitive sensing for rapid NDE of fiber reinforced polymer (FRP) composite structures. Fiber damage and fiber irregularities in FRPs were detected by configuring hybrid sensors as coil sensors. Similarly, matrix damage, matrix irregularities and interlaminar delaminations were detected by configuring hybrid sensors as capacitive sensors. ECT and CI were performed sequentially by means of electronic switching. Hence, eliminating the need for mounting two separate sensor arrays on the probe. Portable robotic platform was developed by MSU for multi-technique high-speed NDE of CFRP test parts. The platform had two 6-axis robots, which enabled inspection of curved parts in approximately a 6×6×6 ft 3 active scan area. On the software side, the MSU team integrated scripts for NDE hardware control with scripts for robot motion control. MSU also implemented automated path planning for the robots, reconstruction of part’s surfaces via stereovision, 3D rendering of inspection data, and image processing algorithms for enhanced defect detection. Automotive composite parts manufactured by Plasan Composites from Phase I were used to validate the ACUT and EMT techniques on representative testbeds. Among those parts were three X-braces for a Dodge Viper, one composite calibration plaque with known defects at known locations, and four other test sections, including sections from a front splitter, a corner section from a composite hood, and a high-pressure RTM panel made using non crimp fabric. Other test samples included CFRP and GFRP calibration plates with fiber/matrix defects fabricated at MSU/CVRC.

36 MATERIALS SCIENCE↗

Dynamic dissipative compensator design for large space structures

Control system design is considered for attitude control and vibration suppression of flexible space structures. The problem addressed is that of controlling both the zero-frequency rigid-body modes and the elastic modes. Model-based compensators, which employ observers tuned to the plant parameters, are first investigated. Such compensators are shown to generally exhibit high sensitivity to the knowledge of the parameters, especially the elastic mode frequencies. To overcome this problem a class of dynamic dissipative compensators is next proposed, which robustly stabilize the plant in the presence of unmodeled dynamics and parametric uncertainties. An analytical proof of robust stability is given, and a method of implementing the controller as a strictly proper compensator is given. Methods of designing such controllers to obtain optimal performance and robust stability are presented. Numerical and experimental results of application of the methods are presented, which indicate that dynamic dissipative controllers can simultaneously provide excellent performance and robustness.

Joshi, S. M.↗

Aeroservoelasticity

Accomplishments and current research projects along four main thrusts in aeroservoelasticity at the NASA Langley Research Center are described. One activity focuses on enhancing the modelling and the analysis procedures to accurately predict aeroservoelastic interactions. In the area of modelling, improvements to the minimum-state method of approximating unsteady aerodynamics are shown to provide precise, low-order models for design and simulation tasks. Recent extensions in aerodynamic correction factor methodology are also described. With respect to analysis procedures, the paper reviews novel enhancements to Matched Filter Theory and Random Process Theory for predicting the critical gust profile and the associated time-correlated gust loads for structural design considerations. In another activity, two research projects leading towards improved design capability are summarized. The first program involves the development of an integrated structure/control design capability; the second provides procedures for obtaining low-order, robust digital control laws for aeroelastic applications. Experimental validation of new theoretical developments is the third activity. As such, a short description of the Active Flexible Wing Project is presented, and recent wind-tunnel test accomplishments are summarized. Finally within the area of application, a study performed to assess the state-of-the-art of aeroelastic and aeroservoelastic analysis and design technology with respect to hot, hypersonic flight vehicles is reviewed.

Noll, Thomas E.↗

Entangling quantum logic gates in neutral atoms via the microwave-driven spin-flip blockade

The Rydberg dipole blockade has emerged as the standard mechanism to induce entanglement between neutral-atom qubits. In these protocols, laser fields that couple qubit states to Rydberg states are modulated to implement entangling gates. Here, in this study, we present an alternative protocol to implement entangling gates via Rydberg dressing and a microwave-field-driven spin-flip blockade. We consider the specific example of qubits encoded in the clock states of cesium. An auxiliary hyperfine state is optically dressed so that it acquires partial Rydberg character. It thus acts as a proxy Rydberg state, with a nonlinear light shift that plays the role of blockade strength. A microwave-frequency field coupling a qubit state to this dressed auxiliary state can be modulated to implement entangling gates. Logic gate protocols designed for the optical regime can be imported to this microwave regime, for which experimental control methods are more robust. We show that unlike the strong dipole-blockade regime usually employed in Rydberg experiments, going to a moderate-spin-flip-blockade regime results in faster gates and smaller Rydberg decay. We study various regimes of operations that can yield high-fidelity two-qubit entangling gates and characterize their analytical behavior. In addition to the inherent robustness of microwave control, we can design these gates to be more robust to laser amplitude and frequency noises at the cost of a small increase in Rydberg decay.

74 ATOMIC AND MOLECULAR PHYSICS↗