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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Probabilistic constrained Bayesian inversion for transpiration cooling

Abstract To enable safe operations in applications such as rocket combustion chambers, the materials require cooling to avoid material damage. Here, transpiration cooling is a promising cooling technique. Numerous studies investigate possibilities to simulate and evaluate the complex cooling mechanism. One naturally arising question is the amount of coolant required to ensure a safe operation. To study this, we introduce an approach that determines the posterior probability distribution of the Reynolds number using an inverse problem and constraining the maximum temperature of the system under parameter uncertainties. Mathematically, this chance inequality constraint is dealt with by a generalized polynomial chaos expansion of the system. The posterior distribution will be evaluated by different Markov chain Monte Carlo based methods. A novel method for the constrained case is proposed and tested among others on two‐dimensional transpiration cooling models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Monte Carlo studies for the optimisation of the Cherenkov Telescope Array layout

The Cherenkov Telescope Array (CTA) is the major next-generation observatory for ground-based very-high-energy gamma-ray astronomy. It will improve the sensitivity of current ground-based instruments by a factor of five to twenty, depending on the energy, greatly improving both their angular and energy resolutions over four decades in energy (from 20 GeV to 300 TeV). This achievement will be possible by using tens of imaging Cherenkov telescopes of three successive sizes. They will be arranged into two arrays, one per hemisphere, located on the La Palma island (Spain) and in Paranal (Chile). Here, we present here the optimised and final telescope arrays for both CTA sites, as well as their foreseen performance, resulting from the analysis of three different large-scale Monte Carlo productions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Modeling the contributions of Northern Hemisphere dust sources to dust outflow from East Asia

Mineral dust aerosols can substantially influence the Earth's climate by altering the radiation budget and modifying cloud microphysical and radiative properties. Through long-range transport, dust aerosols could have a global impact. Here, using a fully coupled meteorology-chemistry model (WRF-Chem) and the tracer-tagging technique, we conduct quasi-global simulations to investigate the characteristics of dust intercontinental transport in the Northern Hemisphere and the source contributions to dust outflow from East Asia. Model results show that total dust emission from the main deserts (i.e., North Africa desert (NFD), Middle East desert (MED) and East Asia desert (EAD)) is about 4531 Tg yr-1, in which 66% is from NFD, 24% is from MED and 10% is from EAD. During long-range transport, the NFD and MED dust plumes are separated into two branches by the Tibetan Plateau, with higher dust concentration of 4 µgm-3 in the northern branch (37° N-60° N). The imported dust mass from NFD and MED to East Asia is 16.0 Tg yr-1 and 33.8 Tg yr-1, respectively; the local dust mass emitted from EAD can circumnavigate and import about 0.41 Tg yr-1 of dust into East Asia. As part of the “Asian outflow”, the MED and NFD dust is transported above 600 hPa with concentration of 2 µgm-3, while the EAD dust is mainly transported below 600 hPa with concentration of 3 µgm-3. The total outflow dust mass from East Asia is 12.0, 9.7 and 7.7 Tg yr-1 from EAD, NFD and MED, respectively. Dust particles dominate the aerosol mass concentration with a fraction of 56.5% in southern East Asia and 75.4% in northern East Asia. Moreover, dust number from EAD dominates the total aerosol number north of 37oN below 600 hPa, with a size range of 0.156–0.625 µm, but the NFD dust number is mainly above 600 hPa. MED dust number dominates the total column aerosol number south of 37 oN, with a size range of 0.312–0.625 µm. Quantifying dust source contributions and the associated dust number loading and size distribution over East Asia is important for understanding the role of East Asian dust outflow in climate and hydrological cycle.

dust aerosol, mass flux, source contribution, dust↗
DOE OSTI2019

A Consistent Spatially Adaptive Smoothed Particle Hydrodynamics Method for fluid-structure interactions

A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods. Specifically, it is second-order convergent; it allows for resolutions spatially adapted with moving (translating and rotating) boundaries of arbitrary geometries; and, it accelerates the FSI solution as the adaptive approach leads to fewer degrees of freedom without sacrificing accuracy. The key ingredients in the method are a consistent discretization of differential operators, a posteriori error estimator/distance-based criterion of adaptivity, and a particle-shifting technique. The method is applied in simulating six different flows or FSI problems. The new method's convergence, accuracy, and efficiency attributes are assessed by comparing the results it produces with analytical, finite element, and consistent SPH uniform high-resolution solutions as well as experimental data.

Hu, Wei↗
DOE OSTI2025

Surrogate modeling and optimization of the leaching process in a rare earth elements recovery plant

Critical minerals (CMs) and Rare Earth Elements (REEs) play a vital role in crucial infrastructure technologies such as renewable energy generation and batteries. Recovering them from waste materials has recently been found to significantly reduce environmental impact and supply chain costs related to these materials. In this work, we investigate surrogate modeling techniques aimed to simplify the modeling, simulation, and optimization of the leaching processes involved in CM and REE recovery flowsheets. As there is currently a lack of systematic studies on this topic, we perform extensive computational testing to ascertain which surrogate models are easier to construct and offer high predictive accuracy. Further, our results suggest that sparse quadratic models balance predictive accuracy and computational efficiency. Training and using these surrogates for global optimization of the leaching process requires two orders of magnitude fewer measurements and is up to four orders of magnitude faster than optimizing the original simulation using equation-oriented optimization or derivative-free optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Re-splitting δ f method for electro-magnetic gyrokinetic particle-in-cell (PIC) simulation of tokamak plasmas

A new method based on a re-splitting δ f technique is proposed to mitigate the cancellation problem in electro-magnetic gyrokinetic PIC simulation. This new scheme, together with the pull-back mitigation (PBM) scheme (Mishchenko et al., 2014), have recently been implemented in the GEM code (Chen et al., 2003). These two algorithms are systematically compared with the original GEM algorithm for the simulation of the ion temperature gradient (ITG) mode, the kinetic ballooning mode (KBM), the toroidal Alfvén eigenmode (TAE) and the energetic particle mode (EPM). The three algorithms agree well for all of these modes. Moreover, both the re-splitting method and PBM can mitigate the cancellation problem and improve the computational efficiency.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

A risk map methodology to assess the spatial and temporal distribution of leakage into groundwater from Geologic Carbon Storage

The risks to potable aquifers due to brine leakage through plugged and abandoned (P&A) wells is highly uncertain and a potentially significant contributor to the risk profile in Geologic Carbon Storage (GCS). This uncertainty stems from the unknown location of wells and the large variance of P&A wellbore permeability, making the spatial assessment of P&A brine leakage risk challenging. A new methodology is presented to generate “risk maps”, or spatial distributions of brine leakage risk to groundwater resources as defined with no-impact or Maximum Contaminant Level (MCL) thresholds. The methodology utilizes probability theory, thereby avoiding the use of computationally expensive Monte Carlo simulations while maintaining flexibility in modeling techniques. These maps provide quantitative probabilities of risk as a function of time to inform site selection and monitoring during and post-injection, conducive to the US EPA's permitting of class-VI wells and the so-called “area of review”, AoR. As a demonstration of the methodology, a numerical model of a hypothetical fully-coupled system spanning from the injection reservoir to the USDW is used to assess the evolution of brine leakage through P&A wells. Risk maps of CO 2 leakage can also be generated with this methodology for a comprehensive assessment of GCS leakage risk.

58 GEOSCIENCES↗
DOE OSTI2023

Bridging microscale to macroscale mechanical property measurements of FeCrAl alloys by crystal plasticity modeling

FeCrAl alloys are candidates for accident tolerant fuel cladding of light water reactors. In this work, a microstructure- and temperature-dependent crystal plasticity model is employed to bridge microscale to macroscale mechanical property measurements of FeCrAl alloys. With the visco-plastic self-consistent (VPSC) polycrystal plasticity framework, a mechanism-based single crystal plasticity (MSCP) model adopts the Arrhenius type rate equation to describe the dependence of the critical resolved shear stress for dislocation slips on their temperature-dependent intrinsic frictional resistance and the microstructure-dependent irradiation hardening. The intrinsic frictional resistance associated with {110}<111> and {112}<111> slip systems were measured by in-situ micromechanical testing on unirradiated/irradiated samples at 25-500 °C. The irradiation hardening is estimated by the Bacon-Kocks-Scattergood (BKS) model with density and size of radiation-induced defects measured from microstructural characterization. Several features associated with thermo-mechanical behavior of unirradiated/irradiated polycrystalline FeCrAl alloys are captured. High density of deformation-induced dislocations and radiation-induced defects results in obvious hardening at room temperature, which is weakened at high temperature, and facilitates damage evolution during deformation. Moreover, both high temperature and radiation-induced defects, which facilitate dislocation multiplication, trigger large hardening rate. Finally, the proposed method together with application of accelerator-based ion irradiation technique is a surrogate approach to simulate neutron damage, improving the efficiency associated with evaluation of mechanical properties of FeCrAl alloys exposed to temperature, stress and radiation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sample environment effects on synchrotron-measured temperature profiles in an approximant of optical floating zone crystal growth

Even though the growth of crystals using optical floating zone furnaces has had an immense scientific impact, the implementation of this method remains more of an art than a science due to the difficulty of obtaining quantitative information about the sample thermal profile during crystal growth. Building on recent work demonstrating that in situ synchrotron studies can be used to map sample rod temperatures during heating, investigations were carried out to better understand how the sample environment affects the sample temperature profile. Through a combination of experimental studies and modeling efforts, it is shown that the environment in the furnace can strongly influence the sample temperature at the lamp focus, the steepness of the vertical temperature gradient, and the timescale required for sample heating and cooling - effects which can combine to produce a strong history-dependence to sample temperature profiles. It is demonstrated that the furnace effects can be effectively captured in thermal models, allowing both the steady-state and time-dependent behavior of the sample to be accurately reproduced with predictive models, and providing a launching point for improved furnace designs that can more readily deliver desired thermal profiles.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of Compton scattering for gamma beam intensity measurements and perspectives at ELI-NP

Compton γ-ray sources have been used for over 30 years with new facilities being under construction or proposed. The gamma beam system under implementation at the Extreme Light Infrastructure - Nuclear Physics facility in Romania will deliver brilliant γ-ray beams with energies up to 19.5 MeV. Several instruments for measuring the parameters of the γ-ray beam are under development at ELI-NP. One of these instruments based on a High Purity Germanium detector is typically used for beam energy measurements at other facilities. Here we investigate the use of a High Purity Germanium detector to continuously monitor the intensity of the ELI-NP gamma beam by measuring the inelastic scattering of photons. This technique relies on both experimental and simulated data and it has been successfully tested during a recent experiment at the High Intensity γ-ray Source facility.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Hydroxyl radical yields in the heavy ion radiolysis of water

The yields of hydroxyl radicals in the radiolysis of water with protons and carbon ions have been examined using experimental scavenging techniques coupled with Monte Carlo track simulations. Combined with previous results using helium ions, this set of data gives valuable information on the potential for radiation induced damage to biological systems for light ions with very different track structures. Carbon dioxide production from aerated formic acid solutions in concentrations ranging from 10 -3 to 1 M was used as a probe of hydroxyl radical yields from about 8 ns to 8 µs. Numerical interpolation of the results at slightly different ion energies in combination with data from gamma radiolysis allows for a systematic analysis of both track average and track segment yields. As expected, considerable track chemistry is found to occur on the nanosecond to microsecond time scales. Monte Carlo track simulations employing stochastic diffusion-kinetic calculations of product yields are found to reproduce experimental observations satisfactorily. The track simulations are used to extract hydroxyl radical kinetics in pure water at neutral conditions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Immobilizing Pertechnetate in Ettringite via Sulfate Substitution

Until recently, a nuclear waste form did not exist for the immobilization and long-term storage of the anionic form of radionuclide technetium-99 (99Tc), pertechnetate (TcO 4 - ). Across international nuclear waste sites, the inability to capture TcO 4 - poses a threat to the local environment due to the anion’s long half-life and environmental mobility under environmentally oxic conditions. To combat this challenge, most waste forms would capture 99Tc using materials that reduce TcO 4 - to Tc(IV) species, e.g. 99Tc oxides or 99Tc sulfides. However, this is a short-lived solution unless reducing capacities can be regenerated to last over the long life expectancy of some nuclear waste forms (~10,000 years). In light of recent experimental observations gained from the development of cementitious waste forms and unconfirmed hypotheses from the literature, this work explores how ettringite, a common mineral formed in cementitious materials with demonstrated success in incorporating oxyanions, may be used to immobilize TcO 4 - directly and over the life-time of the waste form. Using batch precipitation experiments, solid phase characterization techniques, and ab initio molecular dynamics simulations, we demonstrate herein successful incorporation of TcO 4 - into ettringite via substitution for SO 4 2- within the ettringite crystal structure. Here, these results are first of their kind and confirm the hypothesis that ettringite acts as an immobilizing mineral within cementitious waste forms for the highly mobile TcO 4 - oxyanion, enhancing the overall performance of these waste forms over time.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Interphase Structures and Dynamics near Nanofiller Surfaces in Polymer Solutions

Here, we report the in situ structures and dynamics of hydrogenated polybutadiene (PB) chains bound to carbon black nanoparticle surfaces in polymer solutions composed of deuterated PB and deuterated toluene using small-angle neutron scattering and neutron spin-echo techniques together with molecular dynamics (MD) simulations. The experimental results showed that the swollen bound polymer chains exhibit the collective dynamics (the so-called breathing mode) at polymer concentrations ( c ) below and above the overlap polymer concentration ( c *) (i.e., 0.61 < c/c * < 1.83), where the concentration profiles of the bound polymer remained unchanged with the different c values. Interestingly, the collective dynamics slowed down by a factor of 2 compared to that in pure d-toluene when the chain lengths of the bound polymer and matrix polymer were equal. However, when the free polymer chains were longer than the bound polymer chains, the decrease in collective dynamics was not as significant. MD simulations were performed to explore the interfacial event as a whole. As a result, we found that the matrix polymer chains, whose length is equal to that of the bound polymer, can be accommodated in the bound polymer layer effectively and are “strangulated” by the bound polymer chains, while the longer matrix polymer chains only partly penetrate into the bound chains and the diffusion behavior was hardly affected compared to that in bulk.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Efficient linear phase contrast in scanning transmission electron microscopy with matched illumination and detector interferometry

The ability to image light elements in soft matter at atomic resolution enables unprecedented insight into the structure and properties of molecular heterostructures and beam-sensitive nanomaterials. In this study, we introduce a scanning transmission electron microscopy technique combining a pre-specimen phase plate designed to produce a probe with structured phase with a high-speed direct electron detector to generate nearly linear contrast images with high efficiency. We demonstrate this method by using both experiment and simulation to simultaneously image the atomic-scale structure of weakly scattering amorphous carbon and strongly scattering gold nanoparticles. Our method demonstrates strong contrast for both materials, making it a promising candidate for structural determination of heterogeneous soft/hard matter samples even at low electron doses comparable to traditional phase-contrast transmission electron microscopy. Ultimately, simulated images demonstrate the extension of this technique to the challenging problem of structural determination of biological material at the surface of inorganic crystals.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Abstract Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose a method that allows direct comparison between INS data with molecular dynamics simulations, a simulation method that is frequently used to simulate semicrystalline/amorphous materials. We illustrate the technique by analyzing spectra of a well-studied conjugated polymer, poly(3-hexylthiophene-2,5-diyl) (P3HT) and conclude that our technique provides improved volume and structural variety, but that the classical force field requires improvement before the morphology can be accurately interpreted.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide

Predicting materials properties of nuclear fuel compounds is a challenging task in materials science. Their thermodynamical behaviors around and above the operational temperature are essential for the design of nuclear reactors. However, they are not easy to measure, because the target temperature range is too high to perform various standard experiments safely and accurately. Moreover, theoretical methods such as first-principles calculations also suffer from the computational limitations in calculating thermodynamical properties due to their high calculation-costs and complicated electronic structures stemming from f-orbital occupations of valence electrons in actinide elements. Here, we demonstrate, for the first time, machine-learning molecular-dynamics to theoretically explore high-temperature thermodynamical properties of a nuclear fuel material, thorium dioxide. The target compound satisfies first-principles calculation accuracy because f-electron occupation coincidentally diminishes and the scheme meets sampling sufficiency because it works at the computational cost of classical molecular-dynamics levels. We prepare a set of training data using first-principles molecular dynamics with small number of atoms, which cannot directly evaluate thermodynamical properties but captures essential atomistic dynamics at the high temperature range. Then, we construct a machine-learning molecular-dynamics potential and carry out large-scale molecular-dynamics calculations. Consequently, we successfully access two kinds of thermodynamic phase transitions, namely the melting and the anomalous λ transition induced by large diffusions of oxygen atoms. Furthermore, we quantitatively reproduce various experimental data in the best agreement manner by selecting a density functional scheme known as SCAN. Our results suggest that the present scale-up simulation-scheme using machine-learning techniques opens up a new pathway on theoretical studies of not only nuclear fuel compounds, but also a variety of similar materials that contain both heavy and light elements, like thorium dioxide.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗