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

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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

An Integrated Approach to Predicting Ash Deposition and Heat Transfer in Coal-Fired Boilers

The overall goal of this project is to develop via measurements and simulations an advanced online technology to predict, monitor and manage fireside ash deposition in a coal-fired boiler allowing for more efficient operations under a range of load conditions and fuel property variability. With this in place fuel sorting and blending can be done upstream and operations can be optimized to compensate for load and fuel properties. In support of this objective, three experimental campaigns were undertaken during the course of the project to measure ash deposition rates within the boiler at different fuel flow rates and its ash composition variability. Simulations of the experimental conditions representing actual geometry, operational scenarios in terms of air flow rates, coal flow rates as well as coal compositions, heating values, and particle size distributions were also carried out. Deposition rates were predicted using a unique particle kinetic energy and viscosity based ash deposition methodology whose validity was ascertained by comparing against deposition rate measurements for widely varying operating conditions and ash compositions in a lab-scale furnace. With a unique end-to-end combustion modeling methodology established and different simulation scenarios carried out, the results from our computational fluid dynamic (CFD) simulations in conjunction with the plant data summarized in this report were used to refine Microbeam Technology Incorporated’s MTI CSPI-CT Tool to predict and monitor fire-side ash deposition under a range of load conditions and fuel property variability in real time.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2019

MECHANICAL CLASSIFICATION OF CARBON FIBERS FROM RAMAN AND X-RAY SCATTERING

Carbon fibers for application are produced from a wide variety of precursor phases and exhibit a broad range of mechanical characteristics that result from variations in the manufacturing process [1]. Raman spectroscopy, a nondestructive and potentially high-throughput tool, is highly sensitive to a host of phenomena in carbon-based materials [2]. Carbon fibers used in applications are naturally delineated along lines of macroscopic strength properties, and control of the macroscopic strength properties is well understood to be linked to the manufacturing process and ultimate firing temperature of the carbon fibers. Consequently, there are numerous characterizations of spectroscopic observables connected to macroscopic properties of carbon fibers, particularly to optimize production by attempting to quantify signatory changes in fibers [3]. Here we are specifically concerned with the evolution of spectroscopic data collected from carbon fibers as they connect to bulk mechanical properties as a baseline for studying spectral evolution under temperature and strain application. To this end, we present correlative results of experimental studies investigating the ability to connect the macroscopic properties of carbon fibers with microscopic observables across a broad range of macroscopic values.

Niedziela, Jennifer↗
DOE OSTI2026

MoNbTi-based Refractory Multi-principal Element Alloy System: A Review of the Thermodynamic Phase Predictions, Formed Microstructures, and Mechanical Properties as a Function of the Fabrication Methods (AM versus SPS versus VAM)

Abstract Multi-principal element alloys, particularly of refractory compositions, are an increasingly popular candidate for extreme-environment applications, including for next-generation nuclear reactors and in other industries, such as biomedical and aerospace, due to their high strength. The ability to achieve solid-solution microstructures provides these alloys with improved mechanical properties; however, these microstructures are heavily composition- and processing-dependent. In this review, the multi-principal element alloy MoNbTi-based system (with Zr, V, and Cr additions) was selected to compare the effects of elemental composition and processing route on the resulting microstructures and mechanical properties. The review provides insight into identifying the optimal alloy composition and processing route for a balance of desired microstructure and mechanical properties.

Krogh, Kara↗
DOE OSTI2018

Genetic Algorithms for Rapid Molecular Materials Screening

This project developed efficient methods for rapid computational screening of conjugated polymers and oligomers with optimal or near-optimal photovoltaic, dielectric, spintronic, and other unique electronic structure properties using genetic algorithms (GA). A key promise of organic materials is that using the incredible tailorability of synthetic organic chemistry enables experimental optimization of performance across multiple relevant properties (e.g., organic photovoltaics, organic lasers). The fundamental challenge is inverse design: how does one find the molecular or polymer structures with desired properties in the face of a near-infinite (e.g., >10 20 - 10 60 ) number of possible molecular structures, combined with time-consuming experiments or electronic structure calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Effect of plasma parameters on characteristics of silicon nitride film deposited by single and dual frequency plasma enhanced chemical vapor deposition

This work investigates the deposition of hydrogenated amorphous silicon nitride films using various low-temperature plasmas. Utilizing radio-frequency (RF, 13.56 MHz) and ultra-high frequency (UHF, 320 MHz) powers, different plasma enhanced chemical vapor deposition processes are conducted in the mixture of reactive N{sub 2}/NH{sub 3}/SiH{sub 4} gases. The processes are extensively characterized using different plasma diagnostic tools to study their plasma and radical generation capabilities. A typical transition of the electron energy distribution function from single- to bi-Maxwellian type is achieved by combining RF and ultra-high powers. Data analysis revealed that the RF/UHF dual frequency power enhances the plasma surface heating and produces hot electron population with relatively low electron temperature and high plasma density. Using various film analysis methods, we have investigated the role of plasma parameters on the compositional, structural, and optical properties of the deposited films to optimize the process conditions. The presented results show that the dual frequency power is effective for enhancing dissociation and ionization of neutrals, which in turn helps in enabling high deposition rate and improving film properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Towards string order melting of spin-1 particle chains in superconducting transmons using optimal control

Utilizing optimal control to simulate a model Hamiltonian is an emerging strategy that leverages the intrinsic physics of a device with digital quantum simulation methods. Here we evaluate optimal control for probing the nonequilibrium properties of symmetry-protected topological (SPT) states simulated with superconducting hardware. Assuming a tunable transmon architecture, we cast the evolution of these SPT states as a series of one- and two-site pulse optimization problems that are solved in the presence of leakage constraints. From the generated pulses, we classically simulate the time-dependent melting of the perturbed SPT string order across a six-site model with an average state infidelity of 10 -3 . The feasibility of these pulses as well as their efficient application indicate that high-fidelity simulations of string order melting are within reach of current quantum computing systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

OPEX: Optimized Eccentricity Computation in Graphs

Real-world graphs have many properties of interest, but often these properties are expensive to compute. We focus on eccentricity, radius and diameter in this work. These properties are useful measures of the global connectivity patterns in a graph. Unfortunately, computing eccentricity for all nodes is O(n2) for a graph with n nodes. We present OPEX, a novel combination of optimizations which improves computation time of these properties by orders of magnitude in real-world experiments on graphs of many different sizes. We run OPEX on graphs with up to millions of links. OPEX gives either exact results or bounded approximations, unlike its competitors which give probabilistic approximations or sacrifice node-level information (eccentricity) to compute graphlevel information (diameter).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Brush-Coated Nanoparticle Polymer Thin Films: structure-mechanical-optical properties

Our work was devoted to understanding the structure and properties of a class of thin film polymer nanocomposites (PNCs). PNCs are composed of polymer hosts into which nanoparticles (metallic nanoparticles, quantum dots, nanorods, C 60 , nanotubes) are incorporated. PNCs exhibit a diverse range of functional properties (optical, electronic, mechanical, biomedical, structural), determined in part by the chemical composition of the polymer host and the type of nanoparticle. The properties PNCs rely not only on specific functional, size-dependent, behavior of the nanoparticles, but also on the dispersion, and organizational order in some cases, inter-nanoparticle separation distances, and on relative interactions between the nanoparticles and the host. Therefore the scientific challenges associated with understanding the interrelations between the structure and function/properties of PNCs are far more complex than may be understood based only on the knowledge of the compositions of the constituents. The challenges of understanding the structure-function behavior of PNCs are further compounded by the fact that control of the dispersion of the nanoparticles within the polymer hosts is difficult; one must learn how to disperse inorganic particles within an organic host. The goal of this proposal was to develop an understanding of the connection between the structure and the thermal (glass transition), mechanical and optical properties of a specific class of PNCs. Specifically PNCs composed of polymer chain grafted gold nanoparticles within polymer hosts. A major objective was to understand how to develop basic principles that enable the fabrication of functional materials possessing optimized morphologies and combinations of materials properties.

36 MATERIALS SCIENCE↗
DOE OSTI2011

MEASURING THE GALAXY CLUSTER BULK FLOW FROM WMAP DATA

We have looked for bulk motions of galaxy clusters in the Wilkinson Microwave Anisotropy Probe (WMAP) seven-year data. We isolate the kinetic Sunyaev-Zeldovich (SZ) signal by filtering the WMAP Q-, V-, and W-band maps with multi-frequency matched filters that utilize the spatial properties of the kinetic SZ signal to optimize detection. We try two filters: a filter that has no spectral dependence, and a filter that utilizes the spectral properties of the kinetic and thermal SZ signals to remove the thermal SZ bias. We measure the monopole and dipole spherical harmonic coefficients of the kinetic SZ signal, as well as the l = 2-5 modes, at the locations of 736 ROSAT observed galaxy clusters. We find no significant power in the kinetic SZ signal at these multipoles with either filter, consistent with the {Lambda}CDM prediction. Our limits are a factor of {approx}3 more sensitive than the claimed bulk flow detection of Kashlinsky et al. Using simulations we estimate that in maps filtered by our matched filter with no spectral dependence there is a thermal SZ dipole that would be mistakenly measured as a bulk motion of {approx}2000-4000 km s{sup -1}. For the WMAP data, the signal-to-noise ratio obtained with the unbiased filter is almost an order of magnitude lower.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Simulation of Precipitation Evolutions and Mechanical Properties in Friction Stir Welding with Post-Weld Heat Treatments

A finite element model of friction stir welding capable of re-meshing is used to simulate the temperature variations. Re-meshing of the finite element model is used to maintain a fine mesh resolving the gradients of the solution. The Kampmann–Wagner numerical model for precipitation is then used to study the relation between friction stir welds with post-weld heat treatment (PWHT) and the changes in mechanical properties. Results indicate that the PWHT holding time and PWHT holding temperature need to be optimally designed to obtain FSW with better mechanical properties. Higher precipitate number with lower precipitate sizes gives higher strength in the stirring zone after PWHT. The coarsening of precipitates in HAZ are the main reason to hinder the improvement of mechanical property when PWHT is used.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multi-objective materials bayesian optimization with active learning of design constraints: Design of ductile refractory multi-principal-element alloys

We report Bayesian Optimization (BO) has emerged as a powerful framework to efficiently explore and exploit materials design spaces. To date, most BO approaches to materials design have focused on the materials discovery problem as if it were a single expensive-to-query ‘black box’ in which the target is to optimize a single objective (i.e., material property or performance metric). Also, such approaches tend to be constraint agnostic. Here, we present a novel multi-information BO framework capable of actively learning materials design as a multiple objectives and constraints problem. We demonstrate this framework by optimally exploring a Refractory Multi-Principal-Element Alloy (MPEA) space, here specifically, the system Mo-Nb-Ti-V-W. The MPEAs are explored to optimize two density-functional theory (DFT) derived ductility indicators (Pugh’s Ratio and Cauchy pressure) while learning design constraints relevant to the manufacturing of high-temperature gas-turbine components. Alloys in the BO Pareto-front are analyzed using DFT to gain an insight into fundamental atomic and electronic underpinning for their superior performance, as evaluated within this framework.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A flexible and differentiable coil proxy for stellarator equilibrium optimization

Balancing plasma performance and coil cost is a significant challenge when designing a stellarator power plant. Most current stellarator designs are produced through two-stage optimization: stage-1 for the equilibrium and stage-2 for a coil design that reproduces its magnetic configuration. Because few proxies connect both stages, two-stage optimization can produce plasmas that have high-quality physical properties but overly complex coils. In recent years, single-stage optimization has increasingly been used to optimize the plasma and coils simultaneously in order to improve the plasma–coil balance. However, all existing single-stage tools are specialized for filament coils, cannot model coil systems containing permanent magnets or dipole arrays, and continue to be challenged by numerical problems. The quasi-single-stage optimization finds a middle ground by integrating a coil optimization subproblem into stage-1 optimization. We present a flexible, differentiable coil complexity proxy based on the newly developed QUADCOIL coil optimization code. QUADCOIL is fast and can target realistic coil metrics and constraints that are unavailable to codes with comparable speed. We demonstrate the effectiveness and flexibility of the QUADCOIL proxy by presenting two QSS optimization studies. The first study produces a permanent magnet solution for the MUSE stellarator with 34% fewer magnets than previous solutions. The second study produces a coil solution for the ARIES-CS stellarator with 30% reductions in both peak and root-mean-square force.

Fu, Lanke [Princeton Plasma Physics Laboratory (PP↗
DOE OSTI2015

Five-cell superconducting RF module with a PBG coupler cell: design and cold testing of the copper prototype

We report the design and experimental data for a copper prototype of a superconducting radio-frequency (SRF) accelerator module. The five-cell module has an incorporated photonic band gap (PBG) cell with couplers. The purpose of the PBG cell is to achieve better higher order mode (HOM) damping, which is vital for preserving the quality of high-current electron beams. Better HOM damping raises the current threshold for beam instabilities in novel SRF accelerators. The PBG design also increases the real-estate gradient of the linac because both HOM damping and the fundamental power coupling can be done through the PBG cell instead of on the beam pipe via complicated end assemblies. First, we will discuss the design and accelerating properties of the structure. The five-cell module was optimized to provide good HOM damping while maintaining the same accelerating properties as conventional elliptical-cell modules. We will then discuss the process of tuning the structure to obtain the desired accelerating gradient profile. Finally, we will list measured quality factors for the accelerating mode and the most dangerous HOMs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Discovery of Energy Storage Molecular Materials Using Quantum Chemistry-Guided Multiobjective Bayesian Optimization

Redox flow batteries (RFBs) are a promising technology for stationary energy storage applications due to their flexible design, scalability, and low cost. In RFBs, energy is carried in flowable redoxactive materials (redoxmers) which are stored externally and pumped to the cell during operation. Further improvements in the energy density of RFBs necessitates redoxmer designs with wider redox potential windows and higher solubility. Additionally, designing redoxmers with a fluorescence-enabled self-reporting functionality allows monitoring of the state of health of RFBs. To accelerate the discovery of redoxmers with desired properties, state-of-the- art machine learning ( ML) methods, such as multiobjective Bayesian optimization (MBO), are useful. Here, we first employed density functional theory calculations to generate a database of reduction potentials, solvation free energies, and absorption wavelengths for 1400 redoxmer molecules based on a 2,1,3-benzothiadiazole (BzNSN) core structure. From the computed properties, we identified 22 Pareto-optimal molecules that represent best trade-off among all of the desired properties. We further utilized these data to develop and benchmark an MBO approach to identify candidates quickly and efficiently with multiple targeted properties. With MBO, optimal candidates from the 1400-molecule data set can be identified at least 15 times more efficiently compared to the brute force or random selection approach. Importantly, we utilized this approach for discovering promising redoxmers from an unseen database of 1 million BzNSN-based molecules, where we discovered 16 new Pareto-optimal molecules with significant improvements in properties over the initial 1400 molecules. Furthermore, we anticipate that this active learning technique is general and can be utilized for the discovery of any class of functional materials that satisfies multiple desired property criteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Effects of Microwave-Assisted Annealing on the Structure and Magnetic Properties of (Nd{sub 0.75}Pr{sub 0.25}){sub 9}Fe{sub 72}Ti{sub 1}Zr{sub 3}Mn{sub x} Mo{sub 4−x}B{sub 10.5}C{sub 0.5} Amorphous Ribbons

The amorphous as-spun ribbons with nominal composition (Nd{sub 0.75}Pr{sub 0.25}){sub 9}Fe{sub 72}Ti{sub 1}Zr{sub 3}Mn{sub x}Mo{sub 4−x}B{sub 10.5}C{sub 0.5}(x = 1, 2, 3) were annealed by microwave-assisted annealing. The effects of the Mn-doped alloys on glass-forming ability (GFA), crystallization, and magnetic properties of the Nd{sub 2}Fe{sub 14}B/α-Fe nanocomposite magnets were examined by thermal differential scanning calorimetry (DSC), X-ray diffraction (XRD), and vibrating sample magnetometry (VSM). An appropriate amount of Mn was beneficial to the optimization of the structure and magnetic properties. Compared with conventional annealing, the microwave-assisted annealing has contributed to the precipitation of hard magnetic phases and adjusted the proportion of hard and soft magnetic phases. The optimum magnetic properties with coercivity up to 805 kA/m were found for ribbons (with composition x = 1) annealed under the microwave power of 2000 W for 10 min.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗