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At least 1,603 records · Page 89

Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analysed. The relative importance of singly- and doubly- excited contributions as well as the effect of scaling the same- and opposite- spin components is investigated in detail comparing OEP results with Kohn–Sham (KS) quantities determined via an inversion procedure using accurate ab initio electronic densities. Special attention is dedicated in particular to the recently proposed scaled-opposite–spin OEP functional [I. Grabowski, E. Fabiano, and F. Della Sala, Phys. Rev. B 87, 075103 (2013)] which is the most advantageous from a computational point of view. We find that for high accuracy, a careful, system dependent, selection of the scaling coefficient is required. We analyse several size-extensive approaches for this selection. Finally, we find that a composite approach, named OEP2-SOSh, based on a post-SCF rescaling of the correlation energy can yield high accuracy for many properties, being comparable with the most accurate OEP procedures previously reported in the literature but at substantially reduced computational effort.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimization of thermal barrier coating performance and durability over a drive cycle

A methodology to thermo-mechanically optimize a piston thermal barrier coating over a full drive cycle was established. The optimization objective was to minimize the heat transfer to the engine wall while maintaining structural integrity of the coating. Over 800 candidate materials were investigated and the optimization required more than one million non-road transient drive cycle calculations; real materials were investigated to ensure a realizable result and the existence of thermal and mechanical properties. High computational efficiency was achieved using a recently developed analytical heat transfer technique for multilayer engine walls. An uncoupled approach was utilized for the optimization, wherein the gas temperature and heat transfer coefficient profiles from a fully coupled and calibrated baseline model over the 20-min drive cycle were employed. The coating/piston interface temperature was constrained to be below the maximum piston service temperature limit. The durability was assessed using a recently developed analytical coating delamination framework for engine in-cylinder coatings based on the energy release rate when a crack forms. Results are presented for a mechanically unconstrained optimization and for cases constrained to three fixed levels of drive-cycle maximum energy release rate, and also constrained by the individual material’s toughness. The best-performing coating materials identified were verified using the fully coupled system-level model, which compared well to the uncoupled predictions. A study on the effect of adding a sealing layer to some high-performing, but porous, coatings showed a reduction in fuel consumption benefit and an increased exhaust temperature over the cycle, but the system still outperformed the uncoated case. The results of the study elucidate the importance of including engine performance and mechanical failure considerations in thermal barrier coating design.

Engineering↗

Structural tailoring and feedback control synthesis - An interdisciplinary approach

Structural tailoring provides an attractive method to optimize the performance of actively controlled space structures. However, the simultaneous optimization of control gains and structural properties often becomes prohibitively expensive for large systems and physical insight is often lost in the resulting control law. This paper presents a method for optimization of the closed loop structural system using only structural tailoring. Optimal Linear Quadratic Regulator (LQR) control theory is used with weighting matrices chosen based on physical considerations. The LQR control law depends only on two scalar gains and the structural properties. Hence, the closed loop-performance can be expressed in terms of the structural parameters. Results are given for a beam and a truss-beam to show the simplicity of the method and the importance of structural tailoring to increase dynamic performance and to reduce the control effort.

Belvin, W. Keith↗

Simple Example of Backtest Overfitting (SEBO)

In the field of mathematical finance, a "backtest" is the usage of historical market data to assess the performance of a proposed trading strategy. It is a relatively simple matter for a present-day computer system to explore thousands, millions or even billions of variations of a proposed strategy, and pick the best performing variant as the "optimal" strategy "in sample" (i.e., on the input dataset). Unfortunately, such an "optimal" strategy often performs very poorly "out of sample" (i.e. on another dataset), because the parameters of the invest strategy have been oversit to the in-sample data, a situation known as "backtest overfitting". While the mathematics of backtest overfitting has been examined in several recent theoretical studies, here we pursue a more tangible analysis of this problem, in the form of an online simulator tool. Given a input random walk time series, the tool develops an "optimal" variant of a simple strategy by exhaustively exploring all integer parameter values among a handful of parameters. That "optimal" strategy is overfit, since by definition a random walk is unpredictable. Then the tool tests the resulting "optimal" strategy on a second random walk time series. In most runs using our online tool, the "optimal" strategy derived from the first time series performs poorly on the second time series, demonstrating how hard it is not to overfit a backtest. We offer this online tool, "Simple Example of Backtest Overfitting (SEBO)", to facilitate further research in this area.

Wu, K. John↗

Adaptive Liver Stereotactic Body Radiation Therapy: Automated Daily Plan Reoptimization Prevents Dose Delivery Degradation Caused by Anatomy Deformations

Purpose: To investigate how dose distributions for liver stereotactic body radiation therapy (SBRT) can be improved by using automated, daily plan reoptimization to account for anatomy deformations, compared with setup corrections only. Methods and Materials: For 12 tumors, 3 strategies for dose delivery were simulated. In the first strategy, computed tomography scans made before each treatment fraction were used only for patient repositioning before dose delivery for correction of detected tumor setup errors. In adaptive second and third strategies, in addition to the isocenter shift, intensity modulated radiation therapy beam profiles were reoptimized or both intensity profiles and beam orientations were reoptimized, respectively. All optimizations were performed with a recently published algorithm for automated, multicriteria optimization of both beam profiles and beam angles. Results: In 6 of 12 cases, violations of organs at risk (ie, heart, stomach, kidney) constraints of 1 to 6 Gy in single fractions occurred in cases of tumor repositioning only. By using the adaptive strategies, these could be avoided (<1 Gy). For 1 case, this needed adaptation by slightly underdosing the planning target volume. For 2 cases with restricted tumor dose in the planning phase to avoid organ-at-risk constraint violations, fraction doses could be increased by 1 and 2 Gy because of more favorable anatomy. Daily reoptimization of both beam profiles and beam angles (third strategy) performed slightly better than reoptimization of profiles only, but the latter required only a few minutes of computation time, whereas full reoptimization took several hours. Conclusions: This simulation study demonstrated that replanning based on daily acquired computed tomography scans can improve liver stereotactic body radiation therapy dose delivery.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Computational techniques for design optimization of thermal protection systems for the space shuttle vehicle. Volume 1: Final report

Computational techniques were developed and assimilated for the design optimization. The resulting computer program was then used to perform initial optimization and sensitivity studies on a typical thermal protection system (TPS) to demonstrate its application to the space shuttle TPS design. The program was developed in Fortran IV for the CDC 6400 but was subsequently converted to the Fortran V language to be used on the Univac 1108. The program allows for improvement and update of the performance prediction techniques. The program logic involves subroutines which handle the following basic functions: (1) a driver which calls for input, output, and communication between program and user and between the subroutines themselves; (2) thermodynamic analysis; (3) thermal stress analysis; (4) acoustic fatigue analysis; and (5) weights/cost analysis. In addition, a system total cost is predicted based on system weight and historical cost data of similar systems. Two basic types of input are provided, both of which are based on trajectory data. These are vehicle attitude (altitude, velocity, and angles of attack and sideslip), for external heat and pressure loads calculation, and heating rates and pressure loads as a function of time.

Source record↗

Characterization of Mechanical Performance of Composites Fabricated Using Innovative Carbon Fiber Wet Laid Process

Recent innovation in production of optimized nonwoven wet laid (WL) carbon fiber (CF) mats raised the question of optimal translation of the performance and isotropy into composites formed through these dry preforms. This work explores the mechanical behavior of composites produced from WL-CF mats in conjunction with the microstructure predicted through Object Oriented Finite Element Analysis (OOF). The mats used for the composites were prepared in two dispersion regimes using 25.4 mm long CF. The mixing regimes discussed in the author’s previous work, are identified as Method 1 for the traditional processing regime and Method 2 for the innovative regime that provided optimal nonwoven WL-CF mats. Composite panels from Method 2 mats showed a normalized tensile strength increase of 52% over those from Method 1 panels. Reproducibility analysis of composites made from Method 2 mats demonstrated a standard deviation of 2% in fiber weight content, 2% in tensile modulus and 9% in tensile strength, while composites made from Method 1 mats demonstrated a standard deviation of 5% in fiber weight content, 5% in tensile modulus and 17% in tensile strength. Systematic study of the microstructure and its analysis through OOF confirmed the isotropy translation of mats produced through method 2 to the composites. This study validated the hypothesis that optimal nonwoven mats lead to a well-balanced composite with optimal performance and that non-optimal nonwoven mats do not pack into a well-balanced composite.

36 MATERIALS SCIENCE↗

Stabilizing dynamic subsea power cables using Bi-stable nonlinear energy sinks

This study investigates vibration mitigation of dynamic subsea cables through passive bi-stable nonlinear energy sinks (B-NESs). These devices suppress vibration energy in a broadband way, and can be regarded as extensions of classical linear tuned mass dampers (TMDs) which are narrowband devices. Through the open-source MoorDyn library, we simulated the vibrations of a vertical subsea cable equipped with a set of B-NESs. Multi-objective optimization was performed to detect the B-NES parameters for optimal mitigation of the cable vibrations. Advanced signal processing verified the efficacy of the optimized B-NESs not only to rapidly absorb and locally dissipate vibration energy, but also to nonlinearly scatter vibration energy from low to high frequencies within the cable itself. This last feature is especially beneficial for vibration mitigation of the undersea cable, as at higher frequencies the cable vibrations exhibit drastically reduced amplitudes and are more effectively dissipated by inherent structural damping and hydrodynamic radiation damping. This contrasts with traditional TMDs which can mitigate vibration only at a single frequency. Furthermore, our robustness study confirms the B-NES's effectiveness under even varying environmental conditions. Overall, the B-NES's capacity for broadband vibration mitigation renders it a promising retrofit solution for improving the performance and operational safety of dynamic power cables in offshore wind farms and other marine applications.

17 WIND ENERGY↗

Design optimization for cost and quality: The robust design approach

Designing reliable, low cost, and operable space systems has become the key to future space operations. Designing high quality space systems at low cost is an economic and technological challenge to the designer. A systematic and efficient way to meet this challenge is a new method of design optimization for performance, quality, and cost, called Robust Design. Robust Design is an approach for design optimization. It consists of: making system performance insensitive to material and subsystem variation, thus allowing the use of less costly materials and components; making designs less sensitive to the variations in the operating environment, thus improving reliability and reducing operating costs; and using a new structured development process so that engineering time is used most productively. The objective in Robust Design is to select the best combination of controllable design parameters so that the system is most robust to uncontrollable noise factors. The robust design methodology uses a mathematical tool called an orthogonal array, from design of experiments theory, to study a large number of decision variables with a significantly small number of experiments. Robust design also uses a statistical measure of performance, called a signal-to-noise ratio, from electrical control theory, to evaluate the level of performance and the effect of noise factors. The purpose is to investigate the Robust Design methodology for improving quality and cost, demonstrate its application by the use of an example, and suggest its use as an integral part of space system design process.

Unal, Resit↗

Baseline Fuel Fabrication Facility

PRO-RR is the research reactor focused program element of the broader Proliferation Resistance Optimization program (PRO-X) under the National Nuclear Safety Administration (NNSA) in the U.S. Department of Energy (DOE). PRO-X provides a framework for integrating proliferation resistance in nuclear system designs to minimize weapons usable nuclear materials (WUNM) production and diversion pathways while optimizing systems performance for peaceful use missions. PRO-RR applies the PRO-X mission objectives to research reactor system design. This document serves as one of the foundational documents for the PRO-RR-Fuel System Design technical team by documenting a baseline fuel fabrication facility to be used for further optimization studies. The PRO-RR-Fuel System Design technical team consists of subject matter experts from Argonne National Laboratory (Argonne) and Savannah River National Laboratory (SRNL). In order to develop specific strategies for fuel fabrication facilities to optimize proliferation resistance, performance, and safety, a baseline fuel fabrication facility design basis was developed. Having a baseline design basis allows for the qualitative and quantitative comparison of design choices in the optimization process. This report describes the baseline fuel fabrication facility and general optimization strategy. Chapter 2 describes the fuel system selected for examination, the fabrication process used as the baseline, a description of the model developed to track uranium utilization, and a generic floorplan of the fabrication facility. Chapter 3 describes the overarching optimization strategy that could be implemented for a fabrication facility.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

SU-E-T-436: Fluence-Based Trajectory Optimization for Non-Coplanar VMAT

Purpose: To investigate a fluence-based trajectory optimization technique for non-coplanar VMAT for brain cancer. Methods: Single-arc non-coplanar VMAT trajectories were determined using a heuristic technique for five patients. Organ at risk (OAR) volume intersected during raytracing was minimized for two cases: absolute volume and the sum of relative volumes weighted by OAR importance. These trajectories and coplanar VMAT formed starting points for the fluence-based optimization method. Iterative least squares optimization was performed on control points 24° apart in gantry rotation. Optimization minimized the root-mean-square (RMS) deviation of PTV dose from the prescription (relative importance 100), maximum dose to the brainstem (10), optic chiasm (5), globes (5) and optic nerves (5), plus mean dose to the lenses (5), hippocampi (3), temporal lobes (2), cochleae (1) and brain excluding other regions of interest (1). Control point couch rotations were varied in steps of up to 10° and accepted if the cost function improved. Final treatment plans were optimized with the same objectives in an in-house planning system and evaluated using a composite metric - the sum of optimization metrics weighted by importance. Results: The composite metric decreased with fluence-based optimization in 14 of the 15 plans. In the remaining case its overall value, and the PTV and OAR components, were unchanged but the balance of OAR sparing differed. PTV RMS deviation was improved in 13 cases and unchanged in two. The OAR component was reduced in 13 plans. In one case the OAR component increased but the composite metric decreased - a 4 Gy increase in OAR metrics was balanced by a reduction in PTV RMS deviation from 2.8% to 2.6%. Conclusion: Fluence-based trajectory optimization improved plan quality as defined by the composite metric. While dose differences were case specific, fluence-based optimization improved both PTV and OAR dosimetry in 80% of cases.

60 APPLIED LIFE SCIENCES↗

TU-H-CAMPUS-JeP3-05: Adaptive Determination of Needle Sequence HDR Prostate Brachytherapy with Divergent Needle-By-Needle Delivery

Purpose: To develop a new method which adaptively determines the optimal needle insertion sequence for HDR prostate brachytherapy involving divergent needle-by-needle dose delivery by e.g. a robotic device. A needle insertion sequence is calculated at the beginning of the intervention and updated after each needle insertion with feedback on needle positioning errors. Methods: Needle positioning errors and anatomy changes may occur during HDR brachytherapy which can lead to errors in the delivered dose. A novel strategy was developed to calculate and update the needle sequence and the dose plan after each needle insertion with feedback on needle positioning errors. The dose plan optimization was performed by numerical simulations. The proposed needle sequence determination optimizes the final dose distribution based on the dose coverage impact of each needle. This impact is predicted stochastically by needle insertion simulations. HDR procedures were simulated with varying number of needle insertions (4 to 12) using 11 patient MR data-sets with PTV, prostate, urethra, bladder and rectum delineated. Needle positioning errors were modeled by random normally distributed angulation errors (standard deviation of 3 mm at the needle’s tip). The final dose parameters were compared in the situations where the needle with the largest vs. the smallest dose coverage impact was selected at each insertion. Results: Over all scenarios, the percentage of clinically acceptable final dose distribution improved when the needle selected had the largest dose coverage impact (91%) compared to the smallest (88%). The differences were larger for few (4 to 6) needle insertions (maximum difference scenario: 79% vs. 60%). The computation time of the needle sequence optimization was below 60s. Conclusion: A new adaptive needle sequence determination for HDR prostate brachytherapy was developed. Coupled to adaptive planning, the selection of the needle with the largest dose coverage impact increases chances of reaching the clinical constraints. M. Borot de Battisti is funded by Philips Medical Systems Nederland B.V.; M. Moerland is principal investigator on a contract funded by Philips Medical Systems Nederland B.V.; G. Hautvast and D. Binnekamp are fulltime employees of Philips Medical Systems Nederland B.V.

60 APPLIED LIFE SCIENCES↗

Elephants Sharing the Highway: Studying TCP Fairness in Large Transfers over High Throughput Links

Escalating bandwidth demand strains high-performance data networks, posing potential performance risks. TCP congestion control algorithms enhance reliability and optimize bandwidth usage. Network performance is influenced by factors such as AQM algorithms and router buffer size. In the context of constrained network resources, understanding how TCP flows share networks and the resulting performance impact is essential. This paper introduces insights into TCP fairness and performance involving a comparison of TCP CUBIC, Reno, Hamilton, and BBR versions 1 and 2 across real-world networks supporting high bandwidths of up to 25 Gbps. The research explores TCP behaviors with AQM algorithms like FIFO, FQ_CODEL, and RED, alongside diverse buffer sizes. Notably, findings reveal that manipulating buffers and queuing methods yields contrasting outcomes based on bandwidth. BBRv2 emerges as a superior fair algorithm, pivotal for swift transfers, particularly in scientific data scenarios. These results provide crucial guidance for future network design, ensuring equitable performance optimization.

Kiran, Mariam↗

Coramin v. 0.1 Beta

Coramin is a package that provides tools for developing tailored algorithms for mixed-integer nonlinear programming problems. This software includes the ability to: - Generate convex or piecewise relaxations of nonlinear optimization problems, addressing bilinear, quadratic, and convex/concave univariate functions - Perform optimization-based bounds tightening on all or subsets of the problem variables - Generate polyhedral envelopes for multi-linear functions

Bynum, Michael↗

Market-Based and System-Wide Fuel Cycle Optimization

This work introduces automated optimization into fuel cycle simulations in the Cyclus platform. This includes system-level optimizations, seeking a deployment plan that optimizes the performance over the entire transition, and market-level optimization, seeking an optimal set of material trades at each time step. These concepts were introduced in a way that preserves the flexibility of the Cyclus fuel cycle framework, one of its most important design principles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Scale-Up of Electrode Coating and Flow-Field for Commercial Hydrogen Peroxide Electrolyzer: Cooperative Research and Development Final Report, CRADA Number CRD-17-00687

Hydrogen peroxide is currently produced at central chemical plants via the anthraquinone oxidation process. This process produces environmental pollutants that are costly to remediate, requires hazardous long distance shipping of highly concentrated peroxide (50% or 70%), and necessitates extra handling costs related to storage and dilution. Peroxygen Systems, Inc. (PSi) is developing breakthrough technology for on-site hydrogen peroxide production. PSi’s on-site on-demand electrolyzer can reduce the cost of producing hydrogen peroxide by 50%, while also completely eliminating the cost and safety issues associated with shipping and handling of high concentration hydrogen peroxide. The challenge for PSi is scaling. To support the next step toward commercialization (customer pilot tests), scaling the prototype into larger single cells and 20-40 cell stacks is required. In addition to internal hardware and flow-field design efforts at PSi, NREL will address three critical problems for this scale-up effort: (1) demonstrating a large scale roll-to-roll (R2R) process to coat uniform electrode materials for 100 cm2 and 500 cm2 stack testing, (2) demonstrating an in-line diagnostic to achieve better electrode quality control, and (3) performing in situ cell/stack testing to better understand and optimize the performance of the flow field design.

28 EE - Advanced Manufacturing Office (EE-5A)↗

Space Station and the life sciences

Previous fundamental research in space life sciences is examined, and consideration is devoted to studies relevant to Space Station activities. Microgravity causes weight loss, hemoconcentration, and orthostatic intolerance when astronauts returns to earth. Losses in bone density, bone calcium, and muscle nitrogen have also been observed, together with cardiovascular deconditioning, fluid-electrolyte metabolism alteration, and space sickness. Experiments have been performed with plants, bacteria, fungi, protozoa, tissue cultures, invertebrate species, and with nonhuman vertebrates, showing little effect on simple cell functions. The Spacelab first flight will feature seven life science experiments and the second flight, two. Further studies will be performed on later flights. Continued life science studies to optimize human performance in space are necessary for the efficient operation of a Space Station and the assembly of large space structures, particularly in interaction with automated machinery.

White, R. J.↗

Sensor biases effect on the estimation algorithm for performance-seeking controllers

The performance-seeking-control algorithm (PSC) is designed to continuously optimize the performance of propulsion systems. The PSC uses a nominal model of the propulsion system and estimates, in flight, the engine deviation parameters (EDPs) characterizing engine deviations with respect to nominal conditions. In practice, the measurement biases (or model uncertainties) may prevent the estimated EDPs from reflecting the engine's actual off-nominal condition. This factor has a direct impact on the PSC scheme exacerbated by the open-loop character of the algorithm. An observability analysis shows that the biases cannot be estimated together with the EDPs. Moreover, biases and EDPs turn out to have equivalent effects on the measurements, leaving it undecided whether the estimated EDPs represent the actual engine deviation or whether they simply reflect the measurement biases. In this article, the effects produced by unknown measurement biases over the estimation algorithm are evaluated. This evaluation allows for identification of the most critical measurements for application of the PSC algorithm to an F100 engine.

F100 ENGINE↗