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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 505 records · Page 28

Water desalination system and method for fast cooling saline water using turbines

A desalinating system and method is disclosed. The desalination system comprises using a turbo freeze or fast-cooling process to freeze saline water droplets and separate salt crystals from pure water crystals, wherein said system provides for simultaneous injection of saline water droplets and a chilled refrigerant into a freezing chamber at a slip velocity sufficient to reduce the size of the saline water droplets to an optimal diameter.

Lissianski, Vitali Victor↗

SURFACE FINISHING AND ELECTROLESS NICKEL PLATING OF ADDITIVELY MANUFACTURED (AM) METAL COMPONENTS

This study investigates the application of electroless nickel deposition on additively manufactured stainless steel samples. Current additive manufacturing (AM) technologies produce metal components with a rough surface. Rough surfaces generally exhibit fatigue characteristics, increasing the probability of initiating a crack or fracture to the printed part. For this reason, the direct use of as-produced parts in a finished product cannot be actualized, which presents a challenge. Post-processing of the AM parts is therefore required to smoothen the surface. This study analyzes chempolish (CP) and electropolish (EP) surface finishing techniques for post-processing AM stainless steel components CP has a great advantage in creating uniform, smooth surfaces regardless of size or part geometry EP creates an extremely smooth surface, which reduces the surface roughness to the sub-micrometer level. In this study, we also investigate nickel deposition on EP, CP, and as-built AM components using electroless nickel solutions. Electroless nickel plating is a method of alloy treatment designed to increase manufactured component's hardness and surface resistance to the unrelenting environment. The electroless nickel plating process is more straightforward than its counterpart electroplating.. We use low-phosphorus (2-5% P), medium-phosphorus (6-9% P), and high-phosphorus (10-13% P). These Ni deposition experiments were optimized using the L9 Taguchi design of experiments (TDOE), which compromises the prosperous content in the solution, surface finish, plane of the geometry, and bath temperature. The pre-and post-processed surface of the AM parts was characterized by KEYENCE Digital MicroscopeVHX-7000 and Phenom XL Desktop SEM. The experimental results show that electroless nickel deposition produces uniform Ni coating on the additively manufactured components up to 20 μm per hour. Mechanical properties of as-built and Ni coated AM samples were analyzed by applying a standard 10 N scratch test. Nickel coated AM samples were up to two times scratch resistant compared to the as-built samples. This study suggests electroless nickel plating is a robust viable option for surface hardening and finishing AM components for various applications and operating conditions.

Keywords: additive manufacturing, fatigue, chempol↗

GenMod: A generative modeling approach for spectral representation of PDEs with random inputs

Here, we propose a method for quantifying uncertainty in high-dimensional PDE systems with random parameters, where the number of solution evaluations is small. Parametric PDE solutions are often approximated using a spectral decomposition based on polynomial chaos expansions. For the class of systems we consider (i.e., high dimensional with limited solution evaluations) the coefficients are given by an underdetermined linear system in a regression formulation. This implies additional assumptions, such as sparsity of the coefficient vector, are needed to approximate the solution. Here, we present an approach where we assume the coefficients are close to the range of a generative model that maps from a low to a high dimensional space of coefficients. Our approach is inspired be recent work examining how generative models can be used for compressed sensing in systems with random Gaussian measurement matrices. Using results from PDE theory on coefficient decay rates, we construct an explicit generative model that predicts the polynomial chaos coefficient magnitudes. The algorithm we developed to find the coefficients, which we call GenMod, is composed of two main steps. First, we predict the coefficient signs using Orthogonal Matching Pursuit. Then, we assume the coefficients are within a sparse deviation from the range of a sign-adjusted generative model. This allows us to find the coefficients by solving a nonconvex optimization problem, over the input space of the generative model and the space of sparse vectors. We obtain theoretical recovery results for a Lipschitz continuous generative model and for a more specific generative model, based on coefficient decay rate bounds. We examine three high-dimensional problems and show that, for all three examples, the generative model approach outperforms sparsity promoting methods at small sample sizes.

97 MATHEMATICS AND COMPUTING↗

Targeted Ligand-Exchange Chemistry on Cesium Lead Halide Perovskite Quantum Dots for High-Efficiency Photovoltaics

The ability to manipulate quantum dot (QD) surfaces is foundational to their technological deployment. Surface manipulation of metal halide perovskite (MHP) QDs has proven particularly challenging in comparison to that of more established inorganic materials due to dynamic surface species and low material formation energy; most conventional methods of chemical manipulation targeted at the MHP QD surface will result in transformation or dissolution of the MHP crystal. In previous work, we have demonstrated record-efficiency QD solar cells (QDSCs) based on ligand-exchange procedures that electronically couple MHP QDs yet maintain their nanocrystalline size, which stabilizes the corner-sharing structure of the constituent PbI64-octahedra with optoelectronic properties optimal for solar energy conversion. In this work, we employ a variety of spectroscopic techniques to develop a molecular-level understanding of the MHP QD surface chemistry in this system. We individually target both the anionic (oleate) and cationic (oleylammonium) ligands. We find that atmospheric moisture aids the process by hydrolysis of methyl acetate to generate acetic acid and methanol. Acetic acid then replaces native oleate ligands to yield QD surface-bound acetate and free oleic acid. The native oleylammonium ligands remain throughout this film deposition process and are exchanged during a final treatment step employing smaller cations - namely, formamidinium. This final treatment has a narrow processing window; initial treatment at this stage leads to a more strongly coupled QD regime followed by transformation into a bulk MHP film after longer treatment. These insights provide chemical understanding to the deposition of high-quality, electronically coupled MHP QD films that maintain both quantum confinement and their crystalline phase and attain high photovoltaic performance.

14 SOLAR ENERGY↗

Improved spatial resolution for spot sampling in thermal desorption atomic force microscopy – mass spectrometry via rapid heating functions

The key to advancing materials is to understand and control their structure and chemistry. However, thorough chemical characterization is challenging since existing techniques characterize only a few properties of the specimen, thereby necessitating multiple measurement platforms to acquire the necessary information. The multimodal combination of atomic force microscopy (AFM) and mass spectrometry (MS) transcends existing analytical capabilities for nanometer scale spatially resolved correlation of the chemical and physical properties of a sample surface. One such hybrid system employs heated AFM cantilevers for thermal desorption (TD) sampling of molecules from a surface and subsequent gas phase ionization and detection of the liberated species by MS. Here in this paper, we report on the use of voltage pulse trains to tailor cantilever heating such that spot sampling size was reduced and mass spectral signal was improved compared to constant voltage, static heating of the cantilever. Desorption efficiency (DE), defined as the quotient of the mass spectral signal intensity and the volume of the desorption crater, was used to judge the effectiveness of a particular tailored heating function. To guide the development and optimization of the heating functions and aid in interpreting experimental results, a 1D finite element model was developed that predicted the cantilever response to different heating functions. Three tailored heating functions that used different combinations, magnitudes, and durations of rectangular voltage pulses, were used for surface spot sampling. The resultant sampling spot size and DE were compared to the same metrics obtained with the conventional method that uses a single voltage pulse. Using a model system composed of a thin film of ink containing pigment yellow 74 as a model system, desorption craters shrunk from 2 μm, using the conventional approach, to 310 nm using the optimum tailored heating function. This same pulsed heating function produced a 381× improvement in the DE and an 8× improvement in spatial resolution compared to the conventional heating approach showing that signal/amount of material sampled was improved significantly by this new cantilever heating strategy.

36 MATERIALS SCIENCE↗

TomocuPy – efficient GPU-based tomographic reconstruction with asynchronous data processing

Fast 3D data analysis and steering of a tomographic experiment by changing environmental conditions or acquisition parameters require fast, close to real-time, 3D reconstruction of large data volumes. Here a performance-optimized TomocuPy package is presented as a GPU alternative to the commonly used central processing unit (CPU) based TomoPy package for tomographic reconstruction. TomocuPy utilizes modern hardware capabilities to organize a 3D asynchronous reconstruction involving parallel read/write operations with storage drives, CPU–GPU data transfers, and GPU computations. In the asynchronous reconstruction, all the operations are timely overlapped to almost fully hide all data management time. Since most cameras work with less than 16-bit digital output, the memory usage and processing speed are furthermore optimized by using 16-bit floating-point arithmetic. As a result, 3D reconstruction with TomocuPy became 20–30 times faster than its multi-threaded CPU equivalent. Full reconstruction (including read/write operations and methods initialization) of a 2048 3 tomographic volume takes less than 7 s on a single Nvidia Tesla A100 and PCIe 4.0 NVMe SSD, and scales almost linearly increasing the data size. To simplify operation at synchrotron beamlines, TomocuPy provides an easy-to-use command-line interface. Efficacy of the package was demonstrated during a tomographic experiment on gas-hydrate formation in porous samples, where a steering option was implemented as a lens-changing mechanism for zooming to regions of interest.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Dynamic Differential Image Circle Diameter Measurement Precision Assessment: Application to Burning Droplets

Dynamic measurement precision assessment has been achieved for a differential circle measurement application. Differential circle diameter measurement, in image analysis, typically requires fitting a circle model that optimizes for image distortions, defects or occlusions. The differential task occurs when precise measurements of diameter change are required given object size variation with time. An automated system was designed to provide diameter measurements and associated measurement precision of images of a fuel droplet undergoing combustion in zero gravity for the FLEX-2 dataset. An image gradient-based, least-squares boundary point fitting method to a circle or ellipse model is used for diameter measurement. The presence of soot aggregates poses significant challenges for diameter measurements when it occludes part of the droplet boundary. The precision of the diameter measurements depends upon the image quality. Using synthetic image simulations that model the soot behavior, we developed a model based on image quality measures that assesses the measurement precision for each individual diameter measurement. Thus, diameter measurements with precision assessments were made available for follow-up scientific analysis. As a result, the algorithm's success rate for measurable runs was 98%. In cases of limited occlusion, a measurement precision of ±0.2 pixels for the FLEX-2 dataset was achieved.

42 ENGINEERING↗

Optimizing Crystal Size of Photosystem II by Macroseeding: Toward Neutron Protein Crystallography

It is known that photosystem II (PSII) catalyzes the photo-oxidation of water to molecular oxygen and protons. The water splitting reaction occurs inside the oxygen-evolving complex (OEC) via a Mn 4 CaO 5 cluster. To elucidate the reaction mechanism, detailed structural information for each intermediate state of the OEC is required. Despite the current high-resolution crystal structure of PSII at 1.85 Å and other efforts to follow the structural changes of the Mn 4 CaO 5 cluster using X-ray free electron laser (XFEL) crystallography in addition to spectroscopic methods, many details about the reaction mechanism and conformational changes in the catalytic site during water oxidation still remain elusive. In this study, we present a rarely found successful application of the conventional macroseeding method to a large membrane protein like the dimeric PSII core complex (dPSIIcc). Combining microseeding with macroseeding crystallization techniques allowed us to reproducibly grow large dPSIIcc crystals with a size of ~3 mm. These large crystals will help improve the data collected from spectroscopic methods like polarized extended X-ray absorption fine structure (EXAFS) and single crystal electron paramagnetic resonance (EPR) techniques and are a prerequisite for determining a three-dimensional structure using neutron diffraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Flexible PCB Windings Size Optimization for Winding AC Resistance Minimization Under the Sinusoidal Voltage Regime

In this paper, optimization of the winding AC resistance of the flexible printed circuit board (FPCB) wire windings is performed. A one-dimensional model of the FPCB winding is introduced and an equation for the FPCB winding AC resistance and its low and medium frequency approximation are derived. The approximate FPCB winding AC resistance equation is used to derive optimum thickness of the FPCB winding conductor thickness at which minimum of winding AC resistance (global optimum) is achieved. The Finite Element Method analysis and experimental verification of derived equations (winding resistance, impedance, power loss, and temperature measurements) is performed in order validate derived model and winding resistance equation.

42 ENGINEERING↗

Design and Manufacturing of High Performance, Reduced Charge Heat Exchangers

Air-to-fluid heat exchangers (HXs) play a critical role as the main heat transfer component in Heating, Ventilation, Air-Conditioning, and Refrigeration (HVAC&R) systems. However, their airside thermal resistance significantly inhibits their overall performance. Furthermore, these HXs must be continually more compact to meet the latest refrigerant charge limits to reduce emissions. Recent literature suggests that traditional HX geometries (e.g., round or flat tubes with fins), have reached their limits, and more sophisticated shape- and topology-optimized designs are required to achieve the next jump in performance. This research sheds light on the next generation of air-to-refrigerant HXs and aims to address several practical issues to commercialization such as novelty challenges (improved performance for significant charge reduction; modeling expertise & time investment), manufacturing challenges (non-round tube manufacturing; tube-header integration; product qualification, e.g., burst pressure testing, extreme operational environment, etc.), and operational challenges (flow maldistribution, fouling & wetting, noise & vibration). For example, a >20% improvement on one (or more) HX-level performance metrics (e.g., envelope volume, airside pressure drop, face area, capacity, refrigerant charge, weight, cost, etc.) must be achieved before a HX design is considered for commercialization. We present a new, comprehensive and experimentally validated air-to-refrigerant HX optimization framework with simultaneous thermal-hydraulic performance and mechanical strength considerations for novel, non-round, shape- and topology-optimized tubes capable of optimizing single and two-phase HX designs for any refrigerant choice and performance requirement with significant engineering time savings compared to conventional design practices. The framework was exercised for a wide range of applications and refrigerants, resulting in HXs which achieved greater than 20% improved performance, 20% reductions in size, and 25% reductions in refrigerant charge. To enable non-round tube bundle use in next generation HVAC&R equipment, novel manufacturing techniques were investigated, including the development of conventional manufacturing methods for small diameter, non-round tubes and novel tube-header integration strategies. In total, ten HX prototypes were manufactured, nine using conventional methods directly attributed to this project and one using advanced additive manufacturing methods. The five-year manufacturing feasibility of the proposed HXs was found to have a good outlook. The non-round tube HX simulated performance was validated through comprehensive experimental testing, including nine in-house component-level tests, one independent component-level test at an industry partner laboratory, and in-house system-level tests of using a commercially-available, residential packaged A/C unit which was retrofitted with a non-round tube prototype HX. It was found that HX designs proposed by the new framework can successfully predict experimental thermal-hydraulic performance within ±10-20% the first time with no manual design changes, eliminating the need for time-consuming and expensive prototyping efforts. This work will accelerate design and time to market for next generation HXs while simultaneously facilitating industry transition to new refrigerants at lower charge.

42 ENGINEERING↗

The FMO-DFTB Method

Although the fragment molecular orbital (FMO) method enables electronic structure calculations with near-linear scaling behavior with respect to system size, the computational cost of ab initio methods typically employed in conjunction with FMO is still prohibitive for routine calculations of very large systems or long timescale molecular dynamics simulations. We, therefore, combined the FMO and density-functional tight-binding (DFTB) method, which is one of the emerging semi-empirical quantum chemical methods, and have demonstrated that FMO-DFTB is capable of performing geometry optimizations for systems containing up to one million atoms using limited computational resources. In this chapter, we will review the basics of the DFTB method first before introducing FMO-DFTB, focusing on the relationship with density functional theory and other FMO methodologies. We also demonstrate the latest scalings of FMO-DFTB2 and DFTB3 using three-dimensional water clusters, showing that the most favorable scaling is O(N1.16). Applications of FMO-DFTB to various systems are briefly summarized, and an outlook to future applications is provided.

Nishimoto, Yoshio↗

The Gas-Jet Method of Deposition of Nanostructured Silver Films

The synthesis of thin silver films by the gas-jet deposition method is experimentally and theoretically studied. When the metal is deposited onto silicon substrates from a supersonic jet of silver vapor with a helium carrier gas, nanostructured films with a 3−30 nm size of nanostructures are obtained for a 1230−1380 K range of jet source temperatures. The data on Ag–He gas-jet dynamics when it is expanded into vacuum (velocity, temperature, concentration, flux of particles onto a substrate) depending on parameters at the source (vapor temperature, flow rate of a carrier gas) are obtained by the method of direct simulation Monte Carlo. The range of optimal helium flow rates, when the efficiency of a gas-jet source is maximal, is determined. It is established that the presence of a background gas in a deposition chamber at pressure higher than 1 Pa decreases the flow of particles onto a substrate, and a simple way of its evaluation is proposed. Conditions for formation of silver clusters in the jet are determined by using the simulation. It is shown that for experimental deposition regimes there are no clusters in the jet, and the observed silver nanostructures are formed on the substrate surface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Tuning the Porous Structure in PMMA-Templated Mesoporous MoO 2 for Pseudocapacitive Li-Ion Electrodes

MoO 2 is an exciting candidate for next-generation energy storage. It can be used for fast-charging applications in nanoscale form, but its kinetic performance is often limited by insulating MoO 3 surface oxide layers. Here, we developed methods to produce polymer-templated porous MoO 2 powders where electrical conductivity was well-maintained throughout the structure, even in the presence of some surface oxidation. Porosity, pore size, and crystallite size were controlled by varying the amount and size of the colloidal templates and through calcination temperature. The electrochemical performance was correlated with nanoscale structure: samples with high porosity, medium pore sizes, and good crystallinity display optimal rate capabilities, with over 100 mAh g −1 delivered in 3 min and 93% capacity retention after 1000 cycles. Kinetic studies were performed on samples with the largest and smallest crystallite sizes to understand the charge storage mechanism. In the sample with the smallest crystallite size, 85% of the total stored charge was capacitive, compared to 60% for the largest crystallite size. Sloping voltage profiles in materials with smaller domain sizes further suggest suppression of intercalation-induced phase transitions. This work thus provides insights into the mechanisms of charge storage in nanoscale MoO 2 and design parameters for the production of fast charging materials.

25 ENERGY STORAGE↗

HPC4Mfg with Samsung: Making semiconductor devices cool through HPC ab initio simulations

For decades, the semiconductor technology has followed the Moore’s law, making newer devices more powerful and energy efficient. Recently, however, it has reached a point where the performance and the energy efficiency of the device do not improve with the shrinking device size. One of the fundamental reasons of this deviation from the past trend is the interconnect resistance, which becomes larger with the shrinking size. The devices size is so small that the quantum mechanical effects can no longer be ignored and the traditional continuum simulation tools such as TCAD become inadequate. In this project, Samsung Semiconductor Inc. and Lawrence Berkeley National Laboratory has collaborated to perform first of kind device-scale ab initio simulations to optimize materials and interconnect morphology to minimize interconnect resistance. We have tested the use of LS3DF method and the PEtot_trans approach on top of the folded spectrum method (FSM) Escan code to calculate the scattering state, and to study various effects influence the interconnect conductivity. We found that, the LS3DF can be used to calculate such metallic system. On the other hand, the use of Escan code to solve the linear equation is not practical due to the slow convergence. We have implemented a Chebyshev filter technique to calculate a few hundred eigen states near the scattering state energy E, then use these eigen states as preconditioner to solve the linear equation. We have used this approach to study the different factors which affect the interconnect conductivity, including the shape, the point defect, the temperature, and the grain boundary.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Fabrication and Scale-Up of Porous Polybenzimidazole (PBI) Supports for Gas Separation Composite Membranes

Industrial gas separation often uses thin film composite (TFC) membranes comprising a porous support overlaid with a single-/multi-layer gas-selective thin film. An optimal porous support should possess high surface porosity to minimize gas transport resistance and nano-sized pores to ease pore penetration occurring during the thin film coating process. Good chemical and thermal stabilities are essential to withstand the aggressive solvents and heat required for the thin film coating and curing. However, few porous membranes satisfy all these requirements. This study presents a scalable membrane formation method of making highly porous polybenzimidazole (PBI) supports via non-solvent induced phase separation. This presentation also details the scale-up fabrication of PBI supports using a custom roll-to-roll membrane casting machine.

gas separation↗

Networked Microgrid Topology Reconfiguration to Promote Fairness in Proactive Load Shedding

Increasing occurrences of natural disasters and grid emergency events consistently challenge the safe and reliable operations of power systems. During such emergency situations, system operators may proactively shed load to mitigate risks. However, uncoordinated implementation of load shedding may disrupt electricity supply and even lead to cascading failures. Meanwhile, it is crucial to address potential biases affecting different customers when executing load shedding. This paper addresses the dynamic topology reconfiguration problem for networked microgrids with distributed energy resources under emergency conditions. Specifically, we propose a novel rolling-horizon optimization model that integrates fairness-aware constraints into the networked microgrid topology reconfiguration. Unlike existing approaches that focus solely on efficiency or apply fairness considerations in static settings, our method explicitly incorporates temporal fairness constraints to restrict repeated or excessive load curtailment for load blocks. Moreover, the fairness-aware constraints are specifically developed for the context of dynamic networked microgrid topology reconfiguration, and are designed to be convex or amenable to linear reformulations, which offers a more tractable alternative to traditional models with non-convex formulations. Numerical studies on a modified IEEE 13-bus system and a larger-sized SMART-DS networked microgrid system demonstrate the performance of the proposed algorithm towards more fairness-aware networked microgrid topology reconfiguration decision-making.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Multivariate quadrature for representing cloud condensation nuclei activity of aerosol populations

Here, sparse representations of atmospheric aerosols are needed for efficient regional- and global-scale chemical transport models. Here we introduce a new framework for representing aerosol distributions, based on the quadrature method of moments. Given a set of moment constraints, we show how linear programming, combined with an entropy-inspired cost function, can be used to construct optimized quadrature representations of aerosol distributions. The sparse representations derived from this approach accurately reproduce cloud condensation nuclei (CCN) activity for realistically complex distributions simulated by a particleresolved model. Additionally, the linear programming techniques described in this study can be used to bound key aerosol properties, such as the number concentration of CCN. Unlike the commonly used sparse representations, such as modal and sectional schemes, the maximum-entropy approach described here is not constrained to pre-determined size bins or assumed distribution shapes. This study is a first step toward a particle-based aerosol scheme that will track multivariate aerosol distributions with sufficient computational efficiency for large-scale simulations.

54 ENVIRONMENTAL SCIENCES↗

Critical differences between electron beam melted and selective laser melted Ti-6Al-4 V

Effective optimization of the production of Ti-6Al-4 V using AM requires a fundamental understanding of the relative importance of different microstructural features to the deformation and failure mechanisms, particularly features that vary between production methods. In this study, the tensile response and deformation mechanisms of electron beam melted (EBM) AM Ti-6Al-4 V material loaded in different orientations and produced using various powder sizes were compared to those of selective laser melted (SLM) AM Ti-6Al-4 V material. The density and morphology of pores, phase fractions, prior-β grains, and defect microstructures were evaluated using scanning electron microscopy, X-ray computed tomography, electron backscatter diffraction, and transmission electron microscopy before and after deformation. The results were used to evaluate the relative importance of each feature on strengthening, deformation, and failure initiation mechanisms. Results focused primarily on coarse-powder EBM materials indicated that phase distribution and defect density were most influential for determining material yield strength as well as maximum possible strain to failure. Porosity was lower overall in EBM Ti-6Al-4 V than in SLM, allowing for occasional increases in part strain to failure, but remained a limiting factor determining overall part ductility.

36 MATERIALS SCIENCE↗