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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Electrochemically Engineered, Highly Energy-Efficient Conversion of Ethane to Ethylene and Hydrogen below 550 °C in a Protonic Ceramic Electrochemical Cell

Ethylene is one of the largest building blocks in the petrochemical industry, mainly produced by steam cracking of ethane derived from naphtha or shale gas at high temperatures (>800 °C). Despite its technical maturity and economic competitiveness, the thermal steam cracking of ethane is highly energy-intensive. In this work, an electrochemically engineered direct conversion process of ethane to produce hydrogen and ethylene using a planar protonic ceramic membrane reactor with a bi-functional three-dimensional catalytic electrode is reported, with a single-pass ethane conversion of 40% and ethylene yield of 26.7% at 550 °C. Compared with the industrial ethane steam cracking, this method saves process energy input by 45.1% and improves process energy efficiency by 50.6%, based on comprehensive process simulation using Aspen Plus software. Further, steam electrolysis treatment under the solid oxide electrolysis cell mode can regenerate the system’s catalytic performance and significantly alleviate catalytic degradation by 74%, demonstrating high techno-economic viability.

bi-functional electrode↗
DOE OSTI2014

Theoretical and numerical predictions of hypervelocity impact-generated plasma

The hypervelocity impact generated plasmas (HVIGP) in thermodynamic non-equilibrium state were theoretically analyzed, and a physical model was presented to explore the relationship between plasma ionization degree and internal energy of the system by a group of equations including a chemical reaction equilibrium equation, a chemical reaction rate equation, and an energy conservation equation. A series of AUTODYN 3D (a widely used software in dynamic numerical simulations and developed by Century Dynamic Inc.) numerical simulations of the impacts of hypervelocity Al projectile on its targets at different incident angles were performed. The internal energy and the material density obtained from the numerical simulations were then used to calculate the ionization degree and the electron temperature. Based on a self-developed 2D smooth particle hydrodynamic (SPH) code and the theoretical model, the plasmas generated by 6 hypervelocity impacts were directly simulated and their total charges were calculated. The numerical results are in good agreements with the experimental results as well as the empirical formulas, demonstrating that the theoretical model is justified by the AUTODYN 3D and self-developed 2D SPH simulations and applicable to predict HVIGPs. The study is of significance for astrophysical and cosmonautic researches and safety.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Novel high power impulse magnetron sputtering enhanced by an auxiliary electrical field

The high power impulse magnetron sputtering (HIPIMS) technique is a novel highly ionized physical vapor deposition method with a high application potential. However, the electron utilization efficiency during sputtering is rather low and the metal particle ionization rate needs to be considerably improved to allow for a large-scale industrial application. Therefore, we enhanced the HIPIMS technique by simultaneously applying an electric field (EF-HIPIMS). The effect of the electric field on the discharge process was studied using a current sensor and an optical emission spectrometer. Furthermore, the spatial distribution of the electric potential and electric field during the EF-HIPIMS process was simulated using the ANSYS software. The results indicate that a higher electron utilization efficiency and a higher particle ionization rate could be achieved. The auxiliary anode obviously changed the distribution of the electric potential and the electric field in the discharge region, which increased the plasma density and enhanced the degree of ionization of the vanadium and argon gas. Vanadium films were deposited to further compare both techniques, and the morphology of the prepared films was investigated by scanning electron microscopy. The films showed a smaller crystal grain size and a denser growth structure when the electric field was applied during the discharge process.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

3D nanoprinting via focused electron beams

Additive manufacturing of three-dimensional objects on the nanoscale is a very relevant topic but still a highly challenging task. Among the pool of nanofabrication techniques, focused electron beam induced deposition (FEBID) has recently developed from a trial-and-error laboratory method to a predictable 3D nanoprinting technology with unique advantages. This perspective article first introduces the basic principles of 3D-FEBID, followed by an overview of historical developments with a particular emphasis on the last three years. In this work, we examine different aspects of 3D nanoprinting such as the instrumental setup, fundamental growth mechanisms, simulations, computer aided design software solutions, material properties, and application studies. For each aspect, the individual challenges and limitations are reported on. Additionally, we share our outlook about possible solutions and studies currently under investigation. As a perspective, we also address the most urgent milestones of the future and speculate on applications ranging from optics to mechanics, magnetics, and electronics, all of them benefiting from the recently improved 3D FEBID synthesis technique.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Special Topic on High Performance Computing in Chemical Physics

Computational modeling and simulation have become indispensable scientific tools in virtually all areas of chemical, biomolecular, and materials systems research. Computation can provide unique and detailed atomic level information that is difficult or impossible to obtain through analytical theories and experimental investigations. In addition, recent advances in micro-electronics have resulted in computer architectures with unprecedented computational capabilities, from the largest supercomputers to common desktop computers. In conclusion, combined with the development of new computational domain science methodologies and novel programming models and techniques, this has resulted in modeling and simulation resources capable of providing results at or better than experimental chemical accuracy and for systems in increasingly realistic chemical environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A Monte Carlo model for 3D grain evolution during welding

Welding is one of the most wide-spread processes used in metal joining. However, there are currently no open-source software implementations for the simulation of microstructural evolution during a weld pass. Here we describe a Potts Monte Carlo based model implemented in the SPPARKS kinetic Monte Carlo computational framework. The model simulates melting, solidification and solid-state microstructural evolution of material in the fusion and heat-affected zones of a weld. The model does not simulate thermal behavior, but rather utilizes user input parameters to specify weld pool and heat-affect zone properties. Weld pool shapes are specified by Bezier curves, which allow for the specification of a wide range of pool shapes. Pool shapes can range from narrow and deep to wide and shallow representing different fluid flow conditions within the pool. Surrounding temperature gradients are calculated with the aide of a closest point projection algorithm. Furthermore, the model also allows simulation of pulsed power welding through time-dependent variation of the weld pool size. Example simulation results and comparisons with laboratory weld observations demonstrate microstructural variation with weld speed, pool shape, and pulsed-power.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Liquid argon scintillation light studies in LArIAT

The LArIAT experiment is using its Liquid Argon Time Projection Chamber (LArTPC) in the second run of data-taking at the Fermilab Test Beam Facility. The goal of the experiment is to study the response of LArTPCs to charged particles of energies relevant for planned neutrino experiments. In addition, it will help to develop and evaluate the performance of the simulation, analysis, and reconstruction software used in other LAr neutrino experiments. Particles from a tertiary beam detected by LArIAT (mainly protons, pions and muons) are identified using a set of beamline detectors, including Wire Chambers, Time of Flight counters and Cherenkov counters, as well as a simplified sampling detector used to detect muons. In its effort towards augmenting LArTPC technology for other neutrino experiments, LArIAT also takes advantage of the scintillating capabilities of LAr and is testing the possibility of using the light signal to help reconstruct calorimetric information and particle ID. In this study, we present results from these studies of the scintillation light signal to evaluate detector performance and calorimetry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Micromachined ceramic-based chipless LC resonator for high-temperature wireless sensing applications in harsh environments

The primary objective of this work was the fabrication and testing of a wireless LC resonator based on micro-patterned electroceramic materials for the monitoring of high-temperature systems. The twodimensional planar LC resonator sensors were designed and simulated using ANSYS Maxwell software, and these sensors were then fabricated from electrically conductive La 2 NiO 4 /Al 2 O 3 particulate inks. Initially, the phases of La 2 NiO 4 /Al 2 O 3 composite were evaluated by XRD. The patterning and deposition of the ink were completed using a novel micro-casting process onto Al 2 O 3 ceramic substrates, and the final pattern was bonded onto the substrate at 1200 °C for 2 h. The features and the reliability were analyzed by SEM microscopy. The frequency shift with respect to temperature was measured, which is directly related to changes in the sensor’s dielectric permittivity and pattern dimensions. The sensors were characterized at 500 °C–1000 °C in an ambient atmosphere with an RF signal ranging from 10–80 MHz at 175 kHz·s –1 sweep rate. The sensors showed a sensitivity of ~350 kHz °C –1 from 500 °C–1000 °C. Here, a new robust and adaptive signal processing approach was introduced to increase the degree of freedom for analyzing wireless sensors.

42 ENGINEERING↗
DOE OSTI2018

The dynamics of stellar discs in live dark-matter haloes

Recent developments in computer hardware and software enable researchers to simulate the self-gravitating evolution of galaxies at a resolution comparable to the actual number of stars. Here we present the results of a series of such simulations. In this study, we performed N-body simulations of disc galaxies with between 100 and 500 million particles over a wide range of initial conditions. Our calculations include a live bulge, disc, and dark-matter halo, each of which is represented by self-gravitating particles in the N-body code. The simulations are performed using the gravitational N-body tree-code BONSAI running on the Piz Daint supercomputer. We find that the time-scale over which the bar forms increases exponentially with decreasing disc-mass fraction and that the bar formation epoch exceeds a Hubble time when the disc-mass fraction is ~0.35. These results can be explained with the swing-amplification theory. The condition for the formation of m = 2 spirals is consistent with that for the formation of the bar, which is also an m = 2 phenomenon. We further argue that the non-barred grand-design spiral galaxies are transitional, and that they evolve to barred galaxies on a dynamical time-scale. We also confirm that the disc-mass fraction and shear rate are important parameters for the morphology of disc galaxies. The former affects the number of spiral arms and the bar formation epoch, and the latter determines the pitch angle of the spiral arms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Covariance matrices for galaxy cluster weak lensing: from virial regime to uncorrelated large-scale structure

Next-generation optical imaging surveys will revolutionize the observations of weak gravitational lensing by galaxy clusters and provide stringent constraints on growth of structure and cosmic acceleration. In these experiments, accurate modelling of covariance matrices of cluster weak lensing plays the key role in obtaining robust measurements of the mean mass of clusters and cosmological parameters. We use a combination of analytical calculations and high-resolution N -body simulations to derive accurate covariance matrices that span from the virial regime to linear scales of the cluster-matter cross-correlation. We validate this calculation using a public ray-tracing lensing simulation and provide a software package for calculating covariance matrices for a wide range of cluster and source sample choices. We discuss the relative importance of shape noise and density fluctuations, the impact of radial bin size, and the impact of off-diagonal elements. For a weak lensing source density n s = 10 arcmin -2 , shape noise typically dominates the variance on comoving scales $r_{\rm p}\lesssim 5\ h^{-1} \, \rm Mpc$. However, for n s = 60 arcmin -2 , potentially achievable with future weak lensing experiments, density fluctuations typically dominate the variance at $r_{\rm p}\gtrsim 1\ h^{-1} \, \rm Mpc$ and remain comparable to shape noise on smaller scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Optimizing the Internal Cell Structure of the Radon Monitor Based on Electrostatic Collection Method

Abstract As Rn-222 decays, an alpha particle is emitted and the residual polonium nucleus recoils in the opposite direction. At the end of the recoil path, 88% of the polonium atoms have a positive charge and 12% are neutral. The electric potential distribution in the 60 ml hemispherical internal cell of the radon monitor based on electrostatic collection is studied for reducing the combined probability of the positively charged Po-218 and the OH− produced by the ionization of water vapour in the air. The COMSOL software is used to simulate the electric potential distribution in the internal cell of the radon monitor based on the electrostatic collection method at 27°C, a pressure of 0.1 Mpa. For improving the collection efficiency of Po-218 ions, the average collection time along vertical and oblique lines is calculated when the upper surface of the internal cell is plastic, uncharged metal and charged metal, respectively. Assuming that the gas in the internal cell is uniformly distributed, the results show that if the upper surface of the hemispherical internal cell is plastic or uncharged metal, the electric potential formed in the internal cell is more uniform, and it is beneficial to reduce the total collection time of the positively charged Po-218 ions, thereby improving collection efficiency. The simulation results can be used as an effective reference for optimizing the design of the internal cell structure of the radon monitor based on electrostatic collection method.

Fan, Zhongkai (ORCID:0000000181247459)↗
DOE OSTI2022

Alternative approach to quantum imaginary time evolution

There is increasing interest in quantum algorithms (QAs) that are based on the imaginary time evolution (ITE), a successful classical numerical approach to obtain ground states. However, most of the proposals so far require heavy postprocessing computational steps on a classical computer, such as solving linear equations. Here we provide an alternative approach to implement ITE. A key feature in our approach is the use of an orthogonal basis set: the propagated state is efficiently expressed in terms of orthogonal basis states at every step of the evolution. We argue that the number of basis states needed at those steps to achieve an accurate solution can be kept on the order of n , the number of qubits, by controlling the precision (number of significant digits) and the imaginary time increment. The number of quantum gates per imaginary time step is estimated to be polynomial in n . Additionally, while in many QAs the locality of the Hamiltonian is a key assumption, in our algorithm this restriction is not required. This characteristic of our algorithm renders it useful for studying highly nonlocal systems, such as the occupation-representation nuclear shell model. Here, we illustrate our algorithm through numerical implementation on an IBM quantum simulator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

JETSCAPE framework: p+p results

The JETSCAPE framework is a modular and versatile Monte Carlo software package for the simulation of high energy nuclear collisions. In this work we present a new tune of JETSCAPE, called PP19, and validate it by comparison to jet-based measurements in p + p collisions, including inclusive single jet cross sections, jet shape observables, fragmentation functions, charged hadron cross sections, and dijet mass cross sections. These observables in p+p collisions provide the baseline for their counterparts in nuclear collisions. Quantifying the level of agreement of JETSCAPE results with p+p data is thus necessary for meaningful applications of JETSCAPE to A+A collisions. The calculations use the JETSCAPE PP19 tune, defined in this paper, based on version 1.0 of the JETSCAPE framework. For the observables discussed in this work calculations using JETSCAPE PP19 agree with data over a wide range of collision energies at a level comparable to standard Monte Carlo codes. These results demonstrate the physics capabilities of the JETSCAPE framework and provide benchmarks for JETSCAPE users.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Hardware-based Advanced Electromagnetic Transient Simulation for A Large-Scale PV Plant in Real Time Digital Simulator

Power electronics-based resources, such as high-voltage direct current (HVdc) substations, photovoltaic (PV) plants, wind plants, electric vehicle charging stations, and energy storage systems, are increasingly being integrated within the power grid. Recently, multiple reports have emphasized the necessity for high-fidelity electromagnetic transient (EMT) simulations of these large-scale power electronics-based resources to accurately understand their behavior in power grids. However, performing hardware-based EMT simulations with high-fidelity models for such large power electronics systems is challenging due to the small time-step requirements and the involvement of a large number of states. This paper presents the implementation of hardware-based high-fidelity EMT dynamic model of a large-scale PV plant, accomplished through custom model development using the specific-C language in real-time digital simulator hardware (RTDS) and software (RSCAD).

Choi, Jongchan↗
DOE OSTI2024

Transient Stability Analysis of Direct Droop-Controlled Grid-Forming Inverter with Current Clipping as Current Limiting Control

This paper investigates the transient stability of the direct droop-controlled grid-forming (GFM) inverter which employs the current clipping-based approach for overcurrent limitation. An equivalent circuit model of the direct-droop GFM inverter with current clipping is developed for this purpose. It is shown that during overcurrent conditions, the GFM inverter with current clipping acts as a voltage source with a virtual resistance behind the inverter filters. To compute the parameters of this virtual resistance an analytical expression is given in the paper. Then utilizing the developed circuit, a criteria to exit current limiting during post-fault conditions is given. The developed analytical approaches are then validated through electromagnetic transient (EMT) simulation results in PSCAD software and finally concluding remarks are drawn.

Mohiuddin, Sheik Mohammad↗
DOE OSTI2018

Quench Protection Performance Measurements in the First MQXF Magnet Models

The European Organization for Nuclear Research (CERN) and U.S. LHC Accelerator Research Program (LARP) are jointly developing Nb3Sn quadrupole magnets to be installed in the LHC for its upgrade to higher luminosity. These magnets' quench protection system will include a combination of quench heaters attached to the coil surfaces and coupling-loss-induced quench (CLIQ) units electrically connected to the magnets. Different protection elements have been characterized separately and simultaneously by implementing them on two 1.2-m-long model quadrupole magnets, tested at Fermi National Acceleration Laboratory and CERN, and one 4-m-long mirror magnet tested at Brookhaven Nation Laboratory. After analyzing the test data, their performances have been positively evaluated. Furthermore, the electrothermal transients occurring after a quench have been simulated with the LEDET software and the results are compared to experimental results. The preferred quench protection system configuration relies both on heaters and CLIQ. This solution is based on electrically robust components, achieves an effective reduction of the coils hot spot temperature after a quench, and offers increased redundancy against component failures.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Cryogenic System Preliminary Design for a 0.5m-Long, Conduction-Cooled Nb3Sn Undulator Magnet Prototype

There are several NbTi superconducting undulator (SCU) magnets currently in operation at the Advanced Photon Source (APS) at Argonne National Laboratory (ANL). The development on Nb3Sn-based superconducting undulator magnets at APS is underway due to the potential to further enhance the performance of the SCUs. Superconducting undulator magnets need to keep temperature gradients minimized in order to retain thermal and operating current margin. We have designed the thermal links for efficient heat conduction using 3D finite element analysis (FEA) simulation in COMSOL Multiphysics software, which was later used for the calculation of the temperature distribution across a 0.5 m long, conduction-cooled, Nb3Sn undulator magnet prototype that includes both conductive heat transfer and radiative heating components. We have modelled the evolution of the thermal properties of the magnet winding as well as other cold parts during cool-down from ambient temperature with the operation of a SHI RDK-415D cryocooler to examine the estimated time that is needed for the cooldown as well as the baseline temperature we could achieve. A key result was that a maximum coil delta T = 0.11 K along the designed thermal links and a temperature range of 3.42 K-3.53 K for the winding were predicted at steady state. A pair of G10 support rods for carrying the magnet as well as a pair of current leads made of metals were also designed and optimized for the testing system, targeting for an operation temperature of 4 K and a coil current of 950 A DC.

Zhang, Danlu↗