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At least 1,693 records · Page 94

Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates

Dye aggregates are of interest for excitonic applications, including biomedical imaging, organic photovoltaics, and quantum information systems. Dyes with large transition dipole moments (μ) are necessary to optimize coupling within dye aggregates. Extinction coefficients (ε) can be used to determine the μ of dyes, and so dyes with a large ε (>150,000 M –1 cm –1 ) should be engineered or identified. However, dye properties leading to a large ε are not fully understood, and low-throughput methods of dye screening, such as experimental measurements or density functional theory (DFT) calculations, can be time-consuming. In order to screen large datasets of molecules for desirable properties (i.e., large ε and μ), a computational workflow was established using machine learning (ML), DFT, time-dependent (TD-) DFT, and molecular dynamics (MD). ML models were developed through training and validation on a dataset of 8802 dyes using structural features. A Classifier was developed with an accuracy of 97% and a Regressor was constructed with an R2 of above 0.9, comparing between experiment and ML prediction. Using the Regressor, the ε values of over 18,000 dyes were predicted. The top 100 dyes were further screened using DFT and TD-DFT to identify 15 dyes with a μ relative to a reference dye, pentamethine indocyanine dye Cy5. Two benchmark MD simulations were performed on Cy5 and Cy5.5 dimers, and it was found that MD could accurately capture experimental results. The results of this study exhibit that our computational workflow for identifying dyes with a large μ for excitonic applications is effective and can be used as a tool to develop new dyes for excitonic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

The Dynamic Assimilation Technique measures photosynthetic CO2 response curves with similar fidelity as steady-state approaches in half the time

The net CO2 assimilation (A) response to intercellular CO2 concentration (Ci) is a fundamental measurement in photosynthesis and plant physiology research. The conventional A/Ci protocols rely on steady-state measurements and take 15-40 minute per measurement, limiting data resolution or biological replication. Additionally, there are several CO2 protocols employed across the literature, without clear consensus as to the optimal protocol or systematic biases in their estimations. We compared the non-steady state Dynamic Assimilation Technique (DAT) protocol and the three most used CO2 protocols in steady-state measurements, and tested whether different CO2 protocols lead to systematic differences in estimations of the biochemical limitations to photosynthesis.

A/Ci response↗

Least-squares finite elements for Stokes problem

A least-squares method based on the first-order velocity-pressure-vorticity formulation for the Stokes problem is proposed. This method leads to a minimization problem rather than to a saddle-point problem. The choice of the combinations of elements is thus not subject to the Ladyzhenskaya-Babuska-Brezzi (LBB) condition. Numerical results are given for the optimal rate of convergence for equal-order interpolations.

Jiang, Bo-Nan↗

Neighboring extremal guidance for systems with a piecewise linear control

The neighboring extremal feedback control law is developed for systems with a piecewise linear control for the case where the optimal control is obtained by nonlinear programming techniques. To develop the control perturbation for a given deviation from the nominal path, the second variation is minimized subject to the constraint that the final conditions be satisfied. This process leads to a feedback relationship between the control perturbation and the measured deviation from the nominal state. A simple example, the lunar launch problem, is used to demonstrate the validity of the guidance law. For model errors on the order of 5 percent, the results indicate that 5 percent errors occur in the final conditions.

Hull, David G.↗

Neighboring suboptimal control

The neighboring extremal feedback control law is developed for systems with a piecewise linear control for the case where the optimal control is obtained by nonlinear programming techniques. To develop the control perturbation for a given deviation from the nominal path, the second variation is minimized subject to the constraint that the final conditions be satisfied. This process leads to a feedback relationship between the control perturbation and the measured deviation from the nominal state.

Hull, David G.↗

Micro-Spec: An Ultracompact, High-sensitivity Spectrometer for Far-Infrared and Submillimeter Astronomy

High-performance, integrated spectrometers operating in the far-infrared and submillimeter ranges promise to be powerful tools for the exploration of the epochs of reionization and initial galaxy formation. These devices, using high-efficiency superconducting transmission lines, can achieve the performance of a meter-scale grating spectrometer in an instrument implemented on a 4 inch silicon wafer. Such a device, when combined with a cryogenic telescope in space, provides an enabling capability for studies of the early universe. Here, the optical design process for Micro-Spec (micron-Spec) is presented, with particular attention given to its two-dimensional diffractive region, where the light of different wavelengths is focused on the different detectors. The method is based on the stigmatization and minimization of the light path function in this bounded region, which results in an optimized geometrical configuration. A point design with an efficiency of (is) approximately 90% has been developed for initial demonstration and can serve as the basis for future instruments. Design variations on this implementation are also discussed, which can lead to lower efficiencies due to diffractive losses in the multimode region.

cryogenic telescope↗

NASA High Efficiency, High OPR Capable Small Core Compressor

As future aircraft become lighter and more aerodynamically efficient, thrust requirements will decrease, reducing the core size of the engine. Furthermore, in the pursuit of improved fuel burn, engine overall pressure ratio and bypass ratio will increase, further driving down engine core size (core size being defined as high-pressure compressor [HPC] exit-corrected flow). These drivers together mean that the core size for future single-aisle aircraft applications will shrink below 3.0 lb/s. Traditionally, this small core compressor size is in the domain of axi-centrifugal designs, machines that are typically less efficient and limited to pressure ratios of ~25 due to stress and thermomechanical fatigue in the centrifugal impeller. In this light, NASA and Pratt & Whtiney (P&W) embarked upon a program to develop technologies to enable an all-axial high-pressure compressor with a core size below 3.0 lb/s and an overall pressure ratio greater than 50. The challenge with an all-axial high-pressure compressor at this core size is the small span at the rear of the compressor. As core size is scaled down, the rotor tip clearances, stator hub seal clearances, fillet sizes and leading edge thicknesses do not scale, leading to significant efficiency penalties. The goal of this program is to recover this lapse and realize the cycle benefits of small core size and high overall pressure ratio. The small core challenges described are mitigated through design optimization and technology insertion, enabling an estimated 5 to 10% fuel burn reduction relative to 2020 best-in-class. Three test rigs run at NASA Glenn Research Center evolved the small core design: a low-speed rig to vet technology and validate tools, and two high speeds rigs, the first to demonstrate an optimized meanline design and the second to validate technology to manage large rotor tip gaps. The efficiency improvement validated with these rigs has unlocked the small core design space, demonstrating that small core compressors can maintain a similar efficiency to current best-in-class large core size compressors. In addition to advancing the state-of-the-art of technology, the program has also advanced the modeling standards for multistage compressors with large clearance-to-span ratios. A best practice modeling standard was developed over the course of the program, incorporating learning from all three rig programs.

Axial Compressors↗

Spacecraft Modeling, Attitude Determination, and Control: Quaternion-Based Approach

Spacecraft attitude determination and control is an important part of a spacecraft to achieve its designed mission. As of today, many spacecrafts have been successfully launched, and most of them have performed well as they were designed. Many research papers have been published to address the attitude determination and control design problems. Several text books are available for students to learn the technology and for engineers to use as references. The most popular spacecraft models for attitude determination algorithms and control design methods are the Euler angle models and the quaternion models . The Euler angle models have been proved very efficient as the linearized models are controllable, and all standard linear control system design methods are directly applicable. The drawbacks related to the Euler angle methods are (a) the designs based on linearized models may not globally stabilize the original nonlinear spacecraft, i.e., the design may not work when the attitude of the spacecraft is far away from the point where the linearization is performed; (b) the models depend on the rotational sequences, this can be error prone if several teams work on the same project and they use different rotational sequences; (c) for any rotational sequence, there is a singular point where the model is not applicable; and (d) since most attitude determination methods use quaternion to represent the spacecraft attitude, there is a need to transform quaternion into Euler angles. On the other hand, for quaternion models, people have found controllers that can globally stabilize nonlinear spacecraft systems; the models do not depend on rotational sequences and they have no singular point; and the quaternion is provided by attitude determination system and ready to use. The main problem with the quaternion model based control system design is that the linearized quaternion model is not controllable. Therefore, most published design methods heavily rely on Lyapunov functions for the nonlinear spacecraft system. But there is no systematic way to obtain a desired Lyapunov functions. Moreover, the Lyapunov function based designs focus on the closed-loop system stability but pay little attention to the closed-loop system performance. In a series of papers, the author proposed some reduced quaternion models which lead to some controllable linearized spacecraft models. Therefore, all standard linear system theory can be directly applied to analyze and design the spacecraft control systems. We showed that, in some cases, the designed control system is not only optimal for the linearized system, but also globally stabilize the original nonlinear system . Clearly, the reduced quaternion models do not depend on rotational sequences. Due to the special structure of the linearized spacecraft model, some most important design methods, such as LQR design and robust pole assignment design are very simple, enjoy the analytical solutions for some problems, have direct connection to the performance measures, such as settling time, rising time , and percentage of overshoot . All these features are attractive for high quality control system designs. The idea mentioned above is then extended to more spacecraft control problems using specific actuators such as magnetic torque bars and control momentum gyroscopes. These types of actuators may not provide exactly desired torques. Most existing methods use different conversions to get approximate solutions, meaning that these actuators may generate a torque close to but not equal to the desired one. Using the reduced quaternion models that incorporate the actuators into the system model, the control inputs are not torques but the operational parameters. The main benefit of this idea is that the control actions are not approximate but accurate. As all actuators have their operational limit, design with input constraints are also considered in this book by using recently developed interior-point optimization techniques. This book grows up from my research on the spacecraft attitude determination and control design methods in more than a decade which is focused on using reduced quaternion models because of their merits stated above. The book provides all necessary background materials on orbital dynamics, rotations and quaternion, frequently used reference frames, transformations between reference frames, space environment and disturbance torques, ephemeris astronomical vector calculations and measurement instruments, spacecraft control actuators and their models, so that the readers will get a global picture and can apply all these information into the spacecraft system modeling, attitude determination, and spacecraft control system designs, which is the main purpose of this book. This book is different from existing books in that we focus on quaternion based spacecraft control system designs and we consider only attitude control system design related problems, from spacecraft modeling, to attitude determination and estimation, to control system design method selection, to control algorithm development, and to the simulation of the control system designs. Moreover, this book addresses different attitude control tasks in the spacecraft life cycle, including spacecraft maneuver, orbit raising, attitude control, and rendezvous. Finally, this book emphasizes the state space design methods rather than the classical frequency design methods.

Attitude determination and control↗

Sensitivity Studies, Gap Analysis, and Benchmark Experiment Optimization for Reactor Applications

In regards to nuclear data, some reactor applications may lack validation experiments, which reduces confidence in predicted results. This is especially true for emerging advanced reactor, micro reactor, and Accelerator Driven System (ADS) designs. This work presents an approach to design new criticality experiments that have similar k eff cross section sensitivities to an application of interest. This process involves simulations to generate cross-section sensitivities to a parameter of interest (such as k eff ), a gap analysis to determine which existing benchmarks are most similar to the application, and an experiment optimization. This work focuses on cross-section sensitives and gap analysis for three examples relevant to the reactor physics community including a Travelling Wave Reactor (TWR) type-design, Kilopower (a space reactor design), and a lead-bismuth eutectic cooled accelerator-driven system (ADS) to transmute minor actinides.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

In-situ ion irradiation of a spent UO2 fuel: evolution of fission products and nanograins with radiation dose

This study investigates the behavior of fission gas bubbles, five metal precipitates (5MPs) (Mo, Ru, Rh, Tc, Pd) and nanograins in spent uranium dioxide (UO2) fuel under various ion irradiation doses, temperatures, and flux conditions. Utilizing in-situ ion irradiation and advanced transmission electron microscopy, we analyzed the evolution of fission gas bubbles, 5MPs and nanograins in UO2 samples from the Belgium Reactor 3 (BR-3). Our findings reveal significant shrinkage of fission gas bubbles and 5MPs with increasing irradiation dose, accompanied by a decrease in pair density. The study also reveals nanograin coarsening under irradiation. We demonstrate that ion irradiation induces a homogeneous re-solution process where individual atoms are ejected from bubbles and precipitates, leading to their dissolution and subsequent re-precipitation in the matrix. This study provides critical insights into the dynamic behavior of fission products and nanograins under irradiation, facilitating the development of predictive models and contributing to the optimization of nuclear fuel performance and safety.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Optimal Fragmentation and Dispersion of Hazardous Near-Earth Objects

The complex problem of protecting the Earth from the possibility of a catastrophic impact by a hazardous near-Earth object (NEO) has been recently reassessed in [1]. In a letter on NEOs from the White House Office of Science and Technology Policy (OSTP) to the U.S. Senate and Congress in 2010, the White House OSTP strongly recommended that NASA take the lead in conducting research activities for NEO detection, characterization, and deflection technologies. Furthermore, President Obama's new National Space Policy specifically directs NASA to "pursue capabilities, in cooperation with other departments, agencies, and commercial partners, to detect, track, catalog, and characterize NEOs to reduce the risk of harm to humans from an unexpected impact on our planet." The Planetary Defense Task Force of the NASA Advisory Council also recommended that the NASA Office of the Chief Technologist (OCT) begin efforts to investigate asteroid deflection techniques. With national interest growing in the United States, the NEO threat detection and mitigation problem was recently identified as one of NASA's Space Technology Grand Challenges. An innovative solution to NASA's NEO Impact Threat Mitigation Grand Challenge problem was developed through a NIAC Phase I study (9/16/11 - 9/15/12), and it will be further investigated for a NIAC Phase II study (9/10/12 - 9/9/14). Various NEO deflection technologies, including nuclear explosions, kinetic impactors, and slow-pull gravity tractors, have been proposed and examined during the past two decades. Still, there is no consensus on how to reliably deflect or disrupt hazardous NEOs in a timely manner. It is expected that the most probable mission scenarios will have a mission lead time much shorter than 10 years, so the use of nuclear explosives becomes the most feasible method for planetary defense. Direct intercept missions with a short warning time will result in arrival closing velocities of 10-30 kilometers per second with respect to the target asteroid. Given such a large arrival delta V requirement, a rendezvous mission to the target asteroid is infeasible with existing launch vehicles. Furthermore, state-of-the-art penetrating subsurface nuclear explosion technology limits the penetrator's impact velocity to less than approximately 300 meters per second because higher impact velocities prematurely destroy the nuclear fuzing mechanisms. Therefore, significant advances in hypervelocity nuclear interceptor/ penetrator technology must be achieved to enable a last-minute nuclear disruption mission with intercept velocities as high as 30 kilometers per second. Consequently, a HAIV (Hypervelocity Asteroid Intercept Vehicle) mission architecture (Figure 1.1), which blends a hypervelocity kinetic impactor with a subsurface nuclear explosion for optimal fragmentation and dispersion of hazardous NEOs, has been developed through a Phase I study, and it will be further developed and validated through a Phase II study.

Asteroid↗

Optimized In Situ Doping Strategy Stabling Single-Crystal Ultrahigh-Nickel Layered Cathode Materials

Single-crystal Ni-rich cathodes offer promising prospects in mitigating intergranular microcracks and side reaction issues commonly encountered in conventional polycrystalline cathodes. However, the utilization of micrometer-sized single-crystal particles has raised concerns about sluggish Li + diffusion kinetics and unfavorable structural degradation, particularly in high Ni content cathodes. Herein, we present an innovative in situ doping strategy to regulate the dominant growth of characteristic planes in the singlecrystal precursor, leading to enhanced mechanical properties and effectively tackling the challenges posed by ultrahigh-nickel layered cathodes. Compared with the traditional dry-doping method, our in situ doping approach possesses a more homogeneous and consistent modifying effect from the inside out, ensuring the uniform distribution of doping ions with large radius (Nb, Zr, W, etc). Further, this mitigates the generally unsatisfactory substitution effect, thereby minimizing undesirable coating layers induced by different solubilities during the calcination process. Additionally, the uniformly dispersed ions from this in situ doping are beneficial for alleviating the two-phase coexistence of H2/H3 and optimizing the Li + concentration gradient during cycling, thus inhibiting the formation of intragranular cracks and interfacial deterioration. Consequently, the in situ doped cathodes demonstrate exceptional cycle retention and rate performance under various harsh testing conditions. Our optimized in situ doping strategy not only expands the application prospects of elemental doping but also offers a promising research direction for developing high-energy-density single-crystal cathodes with extended lifetime.

25 ENERGY STORAGE↗

A Parallel Particle Swarm Optimization Algorithm Accelerated by Asynchronous Evaluations

A parallel Particle Swarm Optimization (PSO) algorithm is presented. Particle swarm optimization is a fairly recent addition to the family of non-gradient based, probabilistic search algorithms that is based on a simplified social model and is closely tied to swarming theory. Although PSO algorithms present several attractive properties to the designer, they are plagued by high computational cost as measured by elapsed time. One approach to reduce the elapsed time is to make use of coarse-grained parallelization to evaluate the design points. Previous parallel PSO algorithms were mostly implemented in a synchronous manner, where all design points within a design iteration are evaluated before the next iteration is started. This approach leads to poor parallel speedup in cases where a heterogeneous parallel environment is used and/or where the analysis time depends on the design point being analyzed. This paper introduces an asynchronous parallel PSO algorithm that greatly improves the parallel e ciency. The asynchronous algorithm is benchmarked on a cluster assembled of Apple Macintosh G5 desktop computers, using the multi-disciplinary optimization of a typical transport aircraft wing as an example.

Venter, Gerhard↗

Controller reduction for effective interdisciplinary design of active structures

Control problems of large aerospace structures are intrinsically interdisciplinary and require strategies which address the complete interaction between flexible structures, electromechanical actuators and sensors, and feedback control algorithms. Current research and future directions which will require an interdisciplinary team effort in dynamics, control and optimization of such structures are being surveyed. It is generally agreed that the dynamics of space structures require large scale discrete modeling, resulting in thousands of discrete unknowns. Proven control strategies, on the other hand, employ a low order controller that is based on a reduced order model of structures. Integration of such low order controllers and large scale dynamics models often leads to serious deterioration of the closed loop stability margin and even instability. To alleviate this stability deterioration while low order controllers remain effective, the following approach was investigated: (1) retain low order controllers based on reduced order models of structures as the basic control strategy; (2) introduce a compensator that will directly account for the deterioration of stability margin due to controller-structure integration; and (3) assess overall performance of the integrated control structure system by developing measures of suboptimality in the combination of (1) and (2). The benefits include: simplicity in the design of basic controllers, thus facilitating the optimization of structure control interactions; increased understanding of the roles of the compensator so as to modify the structure as well as the basic controller, if necessary, for improved performance; and adaptability to localize controllers by viewing the compensator as a systems integration filter.

Balas, Mark J.↗

Enhancing occupant behavior representation for interoperability between building information modeling and building energy modeling

Building Performance Simulation (BPS) has been adopted as an essential tool for designing, operating, and retrofitting buildings to optimize energy efficiency throughout the building life cycle. The Green Building XML (gbXML) schema facilitates seamless data exchange between Building Information Modeling (BIM) and Building Energy Modeling (BEM) software tools. However, limited occupant behavior (OB) representation in BIM often leads to inconsistent and inaccurate energy simulation in BEM software. This paper presents 154 systematic enhancements to the existing occupant behavior XML (obXML) schema v1.3.4, initially developed for standardizing OB representation for BEM, to address existing limitations and improve interoperability with BIM models. The enhancements encompass improved integration with BIM models through extended building representations and system operations, expanded support for advanced OB models with additional environmental parameters and mathematical capabilities, and implementation of a standardized model documentation framework. To facilitate seamless data transformation between gbXML and obXML schemas, we developed a publicly available gb-obXML Schema Converter. Three case studies demonstrate the enhanced schema’s capabilities: representation of building information using a two-story office building model, documentation of a window operation behavior model, and validation of the schema converter’s functionality. The enhanced obXML schema v1.4 enables sophisticated modeling of occupant-building interactions while maintaining consistency with industry-standard BIM schemas. The standardized documentation framework facilitates reproducibility and knowledge sharing in the OB research community, while the schema converter automates the integration of building information into OB simulation workflows. These enhancements establish a foundation for more accurate building performance simulation by supporting sophisticated representation of occupant behavior within the BIM-to-BEM simulation workflows.

Chung, Jihoon↗

Optimal pumping schedule with high-viscosity gel for uniform distribution of proppant in unconventional reservoirs

Hydrocarbon recovery from a hydraulic-fractured unconventional reservoir can be enhanced by replacing slickwater with non-Newtonian high-viscosity gel as a fracturing fluid. However, in the literature, the role of gel rheology on hydrocarbon production from a fractured reservoir is not very well understood. This lack of understanding makes it difficult for the industry to choose appropriate viscosity parameters of fracturing gels. Motivated by these limitations, first, we have developed a high-fidelity model of non-Newtonian fluid flow to simulate fracture propagation, fluid leak-off, and gel flowback processes to predict the oil production from a hydraulic fractured reservoir. Simulation results of the high-fidelity model show how fracture geometry, formation damage, and gel cleanup process varies with the fracturing fluid rheology. Therefore, the developed model is used to understand the effect of gel rheology on hydrocarbon production via a sensitivity analysis, which provides a set of rheological parameters that maximize the cumulative amount of oil production. Finally, utilizing this optimal high-viscosity gel, a model predictive controller is designed to obtain an optimal pumping schedule necessary for producing a target fracture geometry and proppant concentration. The closed-loop simulation results demonstrate that the obtained pumping schedule successfully achieved the desired fracture geometry and proppant concentration at the end of pumping, leading to the maximum oil production from an unconventional reservoir.

13 HYDRO ENERGY↗

Tuning the electronic structure of Ag-Pd alloys to enhance performance for alkaline oxygen reduction

Alloying is a powerful tool that can improve the electrocatalytic performance and viability of diverse electrochemical renewable energy technologies. Herein, we enhance the activity of Pd-based electrocatalysts via Ag-Pd alloying while simultaneously lowering precious metal content in a broad-range compositional study focusing on highly comparable Ag-Pd thin films synthesized systematically via electron-beam physical vapor co-deposition. Cyclic voltammetry in 0.1 M KOH shows enhancements across a wide range of alloys; even slight alloying with Ag (e.g. Ag 0.1 Pd 0.9 ) leads to intrinsic activity enhancements up to 5-fold at 0.9 V vs. RHE compared to pure Pd. Based on density functional theory and x-ray absorption, we hypothesize that these enhancements arise mainly from ligand effects that optimize adsorbate–metal binding energies with enhanced Ag-Pd hybridization. This work shows the versatility of coupled experimental-theoretical methods in designing materials with specific and tunable properties and aids the development of highly active electrocatalysts with decreased precious-metal content.

25 ENERGY STORAGE↗

Application of physiologically based pharmacokinetic modeling for sertraline dosing recommendations in pregnancy

Pregnancy is a period of significant change that impacts physiological and metabolic status leading to alterations in the disposition of drugs. Uncertainty in drug dosing in pregnancy can lead to suboptimal therapy, which can contribute to disease exacerbation. A few studies show there are increased dosing requirements for antidepressants in late pregnancy; however, the quantitative data to guide dose adjustments are sparse. We aimed to develop a physiologically based pharmacokinetic (PBPK) model that allows gestational-age dependent prediction of sertraline dosing in pregnancy. A minimal physiological model with defined gut, liver, plasma, and lumped placental-fetal compartments was constructed using the ordinary differential equation solver package, ‘mrgsolve’, in R. We extracted data from the literature to parameterize the model, including sertraline physicochemical properties, in vitro metabolism studies, disposition in nonpregnant women, and physiological changes during pregnancy. The model predicted the pharmacokinetic parameters from a clinical study with eight subjects for the second trimester and six subjects for the third trimester. Based on the model, gestational-dependent changes in physiology and metabolism account for increased clearance of sertraline (up to 143% at 40 weeks gestational age), potentially leading to under-dosing of pregnant women when nonpregnancy doses are used. The PBPK model was converted to a prototype web-based interactive dosing tool to demonstrate how the output of a PBPK model may translate into optimal sertraline dosing in pregnancy. Quantitative prediction of drug exposure using PBPK modeling in pregnancy will support clinically appropriate dosing and increase the therapeutic benefit for pregnant women.

60 APPLIED LIFE SCIENCES↗