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At least 739 records · Page 41

Heat and Mass Transfer in Hygroscopic Hydrogels

Hygroscopic hydrogels have emerged as a scalable material capable of high-performance vapor sorption for atmospheric water harvesting, dehumidification, and passive cooling due to their fast kinetics and high water uptake. Despite extensive research interest, there is a lack of understanding of the governing energy and mass transport mechanisms within the hydrogels, which hinders their optimization. Here we present a model that explains sorption and desorption in hygroscopic hydrogels for the first time. Our model couples vapor transport in the hydrogel micropores, liquid transport in the polymer nanopores, and heat transport in the porous hydro-gel to accurately capture experimentally observed sorption and desorption data. The knowledge obtained from this model can therefore guide the design of hygroscopic hydrogels and enable improved performance in multi-ple sorption-based applications.

36 MATERIALS SCIENCE↗

Optimization Algorithm for Criticality Experiment Design Using Whisper

Many criticality experiments performed to aid in nuclear data evaluation are designed to maximize the sensitivity of the system’s effective neutron multiplication factor to a certain nuclide reaction pair over an energy region of interest. This is typically done by evaluating possible designs in a transport code such as MCNP and selecting the one with the highest desired sensitivity. A designer has many tools to try to maximize this sensitivity such as different moderators, reflectors, fuels, and geometries. This balancing act of identifying a critical and maximally sensitive system become very computationally expensive as more variables are added and higher precisions are desired. In order to identify these optimal configurations more efficiently a Particle Swarm Optimization (PSO) algorithm coupled with MCNP has been developed by Los Alamos National Laboratory (LANL). This algorithm has been used to design two upcoming criticality experiments that will be performed at the National Criticality Experiments Research Center (NCERC), located at the Nevada National Security Site, and operated by LANL, the only general-purpose critical experiments laboratory in the United States. PSO uses a population (swarm) of candidate solutions (particles) on a search space of dimensions such as moderator and reflector thicknesses or enrichments and concentrations. These particles move around the search space from generation to generation according to simple rules. Eventually, the swarm converges on the configuration that is both critical and maximally sensitive to a piece of nuclear data. PSO is well suited for criticality experiments as the algorithm is agnostic to the underlying physics, meaning it is effective on many different experimental setups. This algorithm has been modified to maximize the nuclear data similarity coefficient between an application case and an experiment aimed at replicating the application case using WHISPER, a nuclear criticality safety analysis tool. This allows for the efficient design of critical experiments informed by nuclear data sensitives.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A Design Method for Low-Pressure Venturi Nozzles

The purpose of this work is to provide empirical design models for low-pressure, subsonic Venturi nozzles. Experimentally validated simulations were used to determine the effect of nozzle geometry and operating conditions on the suction ratio (ratio of suction mass flow rate to motive mass flow rate) of low-pressure, subsonic Venturi nozzles, over a wide range of geometries and operating conditions, through a parametric study. The results of the parametric study were used to develop seven empirical models, each with a different range of applicability or calculating a different indicator of nozzle performance (i.e., suction ratio, momentum ratio, or dynamic pressure ratio), of the Venturi nozzles using a constrained multi-variable global optimization method. Of the seven empirical models, the best models were found to be those for low- (less than one) and high-suction ratios (greater than one), with mean absolute percentage errors of 5% and 18%, respectively. These empirical models provide a design tool for subsonic, low-pressure Venturi nozzles that is more than an order of magnitude more accurate than a governing equation approach or conventional flow head calculations. These newly-developed empirical models can be applied for initial nozzle design when precise suction ratios are required.

O’Hern, Hannah↗

Uncertainty amplification due to density/refractive index gradients in background-oriented schlieren experiments

Here, we theoretically analyze the effect of density/refractive index gradients on the measurement precision of background-oriented schlieren (BOS) experiments by deriving the Cramer–Rao lower bound (CRLB) for the 2D centroid estimation process. A model is derived for the diffraction limited image of a dot viewed through a medium containing density gradients that includes the effect of the experimental parameters such as the magnification and f-number. It is shown using the model that nonlinearities in the density gradient field lead to blurring of the dot image. This blurring amplifies the effect of image noise on the centroid estimation process, leading to an increase in the CRLB and a decrease in the measurement precision. The ratio of position uncertainties of a dot in the reference and gradient images is shown to be a function of the ratio of the dot diameters and dot intensities. We termed this parameter the amplification ratio (A F ), and a methodology for reporting position uncertainties in tracking-based BOS measurements is proposed. The theoretical predictions of the dot position estimation variance from the CRLB are compared to ray tracing simulations, and agreement is obtained. The uncertainty amplification is also demonstrated on experimental BOS images of flow induced by a spark discharge, where it is seen that regions of high amplification ratio correspond to regions of density gradients. This analysis elucidates the dependence of the position uncertainty on density and refractive index gradient-induced distortion parameters, provides a methodology for accounting its effect on uncertainty quantification and provides a framework for optimizing experiment design.

42 ENGINEERING↗

Energy performance augmentation of domestic refrigerators with microchannel condensers

Refrigerators are one of the most extensively used household appliances, accounting for approximately 4% of total household electricity consumption. Enhancing their energy performance can significantly reduce residential energy demand. As a result, this study focuses on reducing the energy consumption of a French-door, bottom-mount refrigerator using isobutane (R600a) as the working fluid. Here, the performance improvement of the refrigerators has been obtained mainly through improving the vapor compression refrigeration cycle, with a particular emphasis on condenser design. This study explores the impact of three-pass serpentine microchannel condenser on energy performance, along with the effects of two distinct fan combinations. Charge optimization experiments were conducted to identify the optimal refrigerant mass for the refrigerator unit with microchannel condenser. Additionally, a comprehensive numerical model was developed to analyze the behavior of vapor compression cycle under various refrigerant charges. The experimental findings revealed that the refrigerator unit with the three-pass microchannel condenser reduces the energy consumption of isobutane-based domestic refrigerators up to 16% while reducing the refrigerant charge by 11% in comparison to the refrigerator unit with conventional wire-and-tube condenser.

Charge optimization↗

A mathematical design framework for membrane pre-concentration in energy-efficient recovery of fermentation products

Due to the dilute nature of products manufactured via fermentation and cell-free bioprocessing, dewatering is a common unit operation in downstream processing (DSP) for bioproduct recovery, but it is typically energy intensive. To improve DSP energy efficiency for bio-based small molecules, integrating high-pressure membrane pre-concentration is a promising process option. However, this approach is typically constrained by a tradeoff between concentration factor (CF) and product recovery (PR), namely increasing the CF typically results in greater product loss, and vice versa. Here we developed a model that enables process design guidelines to: (i) identify scenarios in which the additional energy consumption and product loss from membrane pre-concentration are justified for use in DSP, and (ii) determine the optimal CF that minimizes process specific energy consumption. We compared the energy consumption of high-pressure membrane-integrated processes to evaporation-only processes and applied the model to an experimental case study for the separation and purification of butyric acid from Clostridium tyrobutyricum fermentation using an in situ product recovery (ISPR) process. The model estimated that integrating a tangential-flow reverse osmosis (RO) pre-concentration unit could reduce process energy consumption up to 45%. The use of advanced membrane pre-concentration technologies, such as negative rejection membranes and organic solvent reverse osmosis (OSRO), have the potential to further reduce the overall process specific energy consumption up to 96%, projected based on modeling. Overall, membrane pre-concentration, especially when strategically integrated prior to an evaporation step with optimized process conditions, holds significant potential for improving DSP energy efficiency, particularly in applications requiring substantial solvent removal for product recovery from dilute mixtures.

09 BIOMASS FUELS↗

Application of machine learning to estimate fireball characteristics and their uncertainty from infrared spectral data

Experiments or events involving high explosives (HE) can be monitored remotely by infrared (IR) sensors to gather information about the configuration or materials involved in the device. Researchers at the Air Force Institute of Technology (AFIT) developed a phenomenological model for HE fireball spectra in the IR range that allows for parameters to be extracted from Fourier transform infrared (FTIR) data. This model includes parameters tied to physical characteristics of the fireball: temperature, size, soot, and gas concentrations. Previous works have sought to recover these parameters by the fitting of either whole spectra or select wavenumber bands to this phenomenological model. Difficulties arise due to the complex relationships between the parameters to be fit. Uncertainty quantification of the estimated fireball parameters is also problematic since HE experiments do not have any ground truth information on the parameters. It is suggested that artificial neural network (ANN) based approaches may be well suited to this problem, because of their ability to capture complex and highly nonlinear relationships. As such, this work seeks to explore the efficacy of deep artificial neural networks (DNNs) for this problem of parameter recovery from spectra and to also investigate the uncertainty of recovering the fireball parameters from FTIR data. Networks are designed using the hyperparameter optimization tool Hyperopt and trained/tested on artificial data generated using the phenomenological model developed by AFIT. The results of applying the network to the artificial data set are compared to a physics-based band approach that uses a selected number of bands based on their physical properties. Information on the uncertainty of estimating parameters from remotely sensed experimental data is obtained by treating the accuracy of the DNN model on artificial data as an upper bound and by examining the impact of emissivity due to soot on parameter estimation error; the results for artificial data are likely to be optimistic as compared to recovering parameters from experimental data.

42 ENGINEERING↗

Investigating Kinetic Mechanisms of Soot Formation in Plasma Pyrolysis of Methane via Active Learning (Final Technical Report)

Plasma pyrolysis of methane is an effective route for zero-carbon hydrogen production. Yet, soot generated from pyrolysis of hydrocarbons is detrimental to the climate and human health. There is ample experimental and theoretical evidence that suggests polycyclic aromatic hydrocarbons (PAHs) are the molecular precursors to soot particles. The reaction pathways of PAH formation are intricately dependent on a multitude of process parameters, whose kinetic mechanisms are not well-understood in plasma pyrolysis. This project aims to leverage advances in the kinetic modeling of soot formation in combustion, as well as in surrogate modeling and active learning, to systematically investigate the effects of process parameter on the kinetics of PAH formation in plasma pyrolysis of methane. To this end, we propose to use the PAH formation kinetics model developed by the PPPL/PU group based on the well-established ABF and HACA mechanisms, coupled with low-temperature plasma models. We will develop an active learning (AL) framework based on Bayesian optimization to systematically and data-efficiently explore the complex and multivariable parameter space of plasma pyrolysis in order to quantify the effects of plasma and feed parameters on the ABF and HACA kinetic pathways. AL is the branch of machine learning concerned with systematically querying samples from a system (experimental or computational) to train a data-driven model that maps design parameters to a performance criterion. We will use the data generated via AL to perform global sensitivity analysis, combined with uncertainty quantification, to elucidate the impact of different reaction pathways on minimizing formation of soot precursors. This study will result in an improved understanding of kinetics of PAH formation in plasma pyrolysis and can pave the way for more advanced mechanistic studies (e.g., soot nucleation mechanisms). Additionally, the findings will be useful for establishing practical strategies for increasing the pyrolysis efficiency and producing high-grade carbon for synthesis of nanomaterials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Inverse methods for design of soft materials

Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide a systematic means for navigating their inherently high-dimensional design spaces to create materials with targeted properties. Furthermore, while multiple physically motivated inverse strategies have been successfully implemented in silico, their translation to guiding experimental materials discovery has thus far been limited to a handful of proof-of-concept studies. In this perspective, we discuss recent advances in inverse methods for design of soft materials that address two challenges: (1) methodological limitations that prevent such approaches from satisfying design constraints and (2) computational challenges that limit the size and complexity of systems that can be addressed. Strategies that leverage machine learning have proven particularly effective, including methods to discover order parameters that characterize complex structural motifs and schemes to efficiently compute macroscopic properties from the underlying structure. We also highlight promising opportunities to improve the experimental realizability of materials designed computationally, including discovery of materials with functionality at multiple thermodynamic states, design of externally directed assembly protocols that are simple to implement in experiments, and strategies to improve the accuracy and computational efficiency of experimentally relevant models.

36 MATERIALS SCIENCE↗

Computational Design of Alloys for Energy Technologies

Advanced materials that maintain their mechanical performance under elevated temperatures, corrosive environments, and a range of static and evolving stresses are needed to improve the efficiency and reduce the environmental impact of a wide spectrum of energy technologies. For instance, cost-efficient alloys that can withstand high temperatures (e.g., 700 °C) have a critical role in improving the efficiency and economics of power generation to support decarbonization of the energy sector; such is true of both the nuclear and fossil energy sectors. Considering both the threats of the energy crisis, namely soaring costs of greenhouse gas emission-producing energy and climate change, it is essential to increase the pace of material discovery and enable rapid paths for material qualification to advance clean energy technologies. Conventionally, alloy development has followed a slow Edisonian process that uses repeated cycles of making, characterizing, and modifying to arrive at optimum composition and processing conditions to achieve the desired component performance. This optimization is followed by the necessary stepwise materials qualification. Furthermore, the increasing adoption of sound data management and physics-informed machine learning represents the next step in the acceleration of materials design and development. In the integrated computational materials engineering (ICME) approach, computational modeling and simulation data from different length and time scales can be combined with complex microstructural details from multimodal experimental characterization and selective property testing to close the design loop for rapid alloy development.

Computational Design Of Materials↗

New Instrument for Time-Resolved OH and HO 2 Quantification in High-Pressure Laboratory Kinetics Studies

Here, we have constructed a new time-resolved high-pressure fluorescence assay by gas expansion (HP-FAGE) apparatus, optimized for the detection of OH and HO 2 radicals in complex gas-phase reactions. The new instrument fills a gap in the existing experimental toolkit for chemical kinetics by enabling the quantification of two key reactive species with microsecond time resolution from high-pressure sources, which was previously not attainable. The HP-FAGE is interfaced with a flow reactor, designed for pressures up to 100 bar and temperatures up to 1000 K, in which reactions are initiated by laser photolysis of radical precursors at repetition rates of 1–10 Hz. The HP-FAGE samples gas out of the reactor into a miniature FAGE chamber, where OH is detected by resonant laser-induced fluorescence using a time-delayed probe laser pulse. HO 2 is converted to OH via reaction with NO and then detected by OH fluorescence. The novel FAGE design places the probe region very close to the gas expansion, minimizing the transport time of sampled molecules and resulting in time resolution better than 20 μs for both OH and HO 2 . We calibrate the sensitivity of HP-FAGE, validate its performance with measurements of well-known reaction kinetics (OH + CH 4 , OH + OH, OH + HO 2 , and HO 2 + HO 2 ), and discuss prospects for its future use.

calibration↗

Fragmentation in Collisions of Snow with Graupel/Hail: New Formulation from Field Observations

Abstract Secondary ice production (SIP) has been attributed to the generation of most ice particles observed in precipitating clouds with cloud tops warmer than −36°C, from various aircraft- and ground-based field observations across the globe. One of the known SIP mechanisms is fragmentation during collisions among ice particles. It has been studied with our theoretical formulation, which has been applied in microphysical schemes of atmospheric models in a few studies. These have predicted an extensive impact on cloud glaciation and radiative properties. However, there has been a lack of experimental field studies, especially involving naturally falling snowflakes, to better understand this particular mechanism of SIP. This study reports the first field measurements with modern technology for fragmentation during collisions between naturally falling snowflakes and graupel/hail particles. This was observed with an innovatively designed portable chamber that was deployed outdoors in northern Sweden. Applying the observations from this field-based study, we optimized the existing formulation for predicting numbers of fragments from collisions of snow with graupel/hail. The observations show the average numbers of fragments per collision for dendritic (3–12 mm) and nondendritic (1–3 mm) snow were about 12 and 1, respectively. This represents a boost of predicted fragment numbers relative to our original formulation published in 2017. The updated formulation for breakup in ice–ice collisions can be implemented in the microphysical schemes of atmospheric models.

54 ENVIRONMENTAL SCIENCES↗

Design of quantum optical experiments with logic artificial intelligence

Logic Artificial Intelligence (AI) is a subfield of AI where variables can take two defined arguments, True or False, and are arranged in clauses that follow the rules of formal logic. Several problems that span from physical systems to mathematical conjectures can be encoded into these clauses and solved by checking their satisfiability (SAT). In contrast to machine learning approaches where the results can be approximations or local minima, Logic AI delivers formal and mathematically exact solutions to those problems. In this work, we propose the use of logic AI for the design of optical quantum experiments. We show how to map into a SAT problem the experimental preparation of an arbitrary quantum state and propose a logic-based algorithm, called Klaus, to find an interpretable representation of the photonic setup that generates it. We compare the performance of Klaus with the state-of-the-art algorithm for this purpose based on continuous optimization. We also combine both logic and numeric strategies to find that the use of logic AI significantly improves the resolution of this problem, paving the path to developing more formal-based approaches in the context of quantum physics experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Demonstration of reduced neoclassical energy transport in Wendelstein 7-X

Research on magnetic confinement of high-temperature plasmas has the ultimate goal of harnessing nuclear fusion for the production of electricity. Although the tokamak is the leading toroidal magnetic-confinement concept, it is not without shortcomings and the fusion community has therefore also pursued alternative concepts such as the stellarator. Unlike axisymmetric tokamaks, stellarators possess a three-dimensional (3D) magnetic field geometry. The availability of this additional dimension opens up an extensive configuration space for computational optimization of both the field geometry itself and the current-carrying coils that produce it. Such an optimization was undertaken in designing Wendelstein 7-X (W7-X), a large helical-axis advanced stellarator (HELIAS), which began operation in 2015 at Greifswald, Germany. A major drawback of 3D magnetic field geometry, however, is that it introduces a strong temperature dependence into the stellarator’s non-turbulent ‘neoclassical’ energy transport. Indeed, such energy losses will become prohibitive in high-temperature reactor plasmas unless a strong reduction of the geometrical factor associated with this transport can be achieved; such a reduction was therefore a principal goal of the design of W7-X. In spite of the modest heating power currently available, W7-X has already been able to achieve high-temperature plasma conditions during its 2017 and 2018 experimental campaigns, producing record values of the fusion triple product for such stellarator plasmas. The triple product of plasma density, ion temperature and energy confinement time is used in fusion research as a figure of merit, as it must attain a certain threshold value before net-energy-producing operation of a reactor becomes possible. Here we demonstrate that such record values provide evidence for reduced neoclassical energy transport in W7-X, as the plasma profiles that produced these results could not have been obtained in stellarators lacking a comparably high level of neoclassical optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Effects of Photovoltaic Module Materials and Design on Module Deformation Under Load

Quasi-static structural finite-element models of an aluminum-framed crystalline silicon photovoltaic module and a glass-glass thin-film module were constructed and validated against experimental measurements of deflection under uniform pressure loading. Specific practices in the computational representation of module assembly were identified as influential to matching experimental deflection observations. Additionally, parametric analyses using Latin hypercube sampling were performed to propagate input uncertainties related to module materials, dimensions, and tolerances into uncertainties in simulated deflection. Sensitivity analyses were performed on the uncertainty quantification datasets using linear correlation coefficients and variance-based sensitivity indices to elucidate key parameters influencing module deformation. Results identified edge tape and adhesive material properties as being strongly correlated to module deflection, suggesting that optimization of these materials could yield module stiffness gains at par with the conventionally structural parameters, such as glass thickness. This exercise verifies the applicability of finite-element models for accurately predicting mechanical behavior of solar modules and demonstrates a workflow for model-based parametric uncertainty quantification and sensitivity analysis. Finally, applications of this capability include the assessment of field environment loads, derivation of representative loading conditions for reduced-scale testing, and module design optimization, among others.

42 ENGINEERING↗

Designing Ti-6Al-4V microstructure for strain delocalization using neural networks

Abstract The deformation behavior of Ti-6Al-4V titanium alloy is significantly influenced by slip localized within crystallographic slip bands. Experimental observations reveal that intense slip bands in Ti-6Al-4V form at strains well below the macroscopic yield strain and may serially propagate across grain boundaries, resulting in long-range localization that percolates through the microstructure. These connected, localized slip bands serve as potential sites for crack initiation. Although slip localization in Ti-6Al-4V is known to be influenced by various factors, an investigation of optimal microstructures that limit localization remains lacking. In this work, we develop a novel strategy that integrates an explicit slip band crystal plasticity technique, graph networks, and neural network models to identify Ti-6Al-4V microstructures that reduce the propensity for strain localization. Simulations are conducted on a dataset of 3D polycrystals, each represented as a graph to account for grain neighborhood and connectivity. The results are then used to train neural network surrogate models that accurately predict localization-based properties of a polycrystal, given its microstructure. These properties include the ratio of slip accumulated in the band to that in the matrix, fraction of total applied strain accommodated by slip bands, and spatial connectivity of slip bands throughout the microstructure. The initial dataset is enriched by synthetic data generated by the surrogate models, and a grid search optimization is subsequently performed to find optimal microstructures. Describing a 3D polycrystal with only a few features and a combination of graph and neural network models offer robustness compared to the alternative approaches without compromising accuracy. We show that while each material property is optimized through a unique microstructure solution, elongated grain shape emerges as a recurring feature among all optimal microstructures. This finding suggests that designing microstructures with elongated grains could potentially mitigate strain localization without compromising strength.

Ahmadikia, Behnam↗

Tech-X contributions to the Center for Tokamak Transients (CTTS) Scientific Discovery through Advanced Computing (SciDAC) project (Final Report)

The Center for Tokamak Transients Simulations (CTTS) consists of computational plasma physicists, computer scientists, and applied mathematicians who are together developing and applying simulation software to improve our understanding of and ability to predict and control transient events in tokamak discharges, particularly those that lead to violent disruptions. We have major simulation activities concerning disruptions that are caused by violating ideal MHD stability criteria, vertical displacement events, resistive wall modes, and tearing modes. We are performing comprehensive modeling of disruption mitigation techniques, particularly by shattered pellet injection (SPI). The Center is built around two mature extended MHD codes: NIMROD and M3D-C1. These codes are being extended in a number of ways as required by the demands of disruption modeling, and are being optimized to work well for larger problem size and modern computer architectures as required to model tokamak plasmas with realistic parameters over the required timescales. The codes will be coupled to the FronTier code for state-of-the-art modeling of SPI. Validation with experimental data on DIII-D, NSTX, and JET is being facilitated by rigorous uncertainty quantification (UQ). The high-level objectives of the center are to: (1) Develop better understanding and improved predictive capability of when crossing a linear stability boundary will likely lead to a disruption, (2) Provide a tool for calculating vessel forces, both axisymmetric and non-axisymmetric, for worst case VDE and other disruptions in tokamaks, (3) Develop increased understanding and improved predictive capability for locked mode disruptions and how best to avoid them, (4) Develop, verify, and validate 3D models for disruption mitigation by shattered pellets that can be used to design and optimize a system for future tokamaks, and (5) Increase the efficiency and scalability of the M3D-C1 and NIMROD codes so that they can model disruptions in ITER scale devices using the most powerful DOE HPC hardware, and (6) Demonstrate code-coupling via FronTier coupling with NIMROD and M3D-C1 and by interfacing these codes within a WDM framework.

97 MATHEMATICS AND COMPUTING↗

Additive manufacturing and testing of a ceramic heat exchanger for high-temperature and high-pressure applications for concentrating solar power

Heat exchangers with excellent corrosion and oxidation resistances are essential for the next-generation concentrating solar power (CSP) plants using a molten salt heat transfer fluid and a supercritical CO 2 Brayton power cycle that can operate at temperatures > 700 °C for higher efficiencies. Techniques were developed for additively manufacturing ceramic materials for applications involving high temperature, high pressure, and high corrosion resistance as needed for the CSP application. Based on a previous ceramic heat exchanger design with its cross-section geometry of the flow channels optimized for heat transfer and mechanical strength, lab-scale prototype heat exchangers, with integrated headers and incorporated flow channel dimensional compensations, were fabricated by using the binder jetting process. The printed prototype heat exchangers were successfully densified through the processes of liquid polymer infiltration and pyrolysis. In addition, thermophysical properties of the densified silicon carbide parts were measured to provide necessary design information. Experimental heat transfer testing of the lab-scale prototype heat exchanger was conducted, and the experimental data agreed reasonably well with the simulated results. Furthermore, this agreement provides validation of the simulation models for their applicability to the development of a full-scale ceramic heat exchanger.

14 SOLAR ENERGY↗