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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Dynamic attack surfaces in nuclear power plants - 162

In this paper, we will summarize a group of architectural principles that inform the development of secure control system architectures, followed by a methodology that allows designers to understand the attack surface of components and subsystems in a way that supports the integration of these surfaces into a single attack surface. We will then show how this methodology can be used to analyze the control system attack surface from a variety of threats, including knowledgeable insiders. We close the paper with an overview of how this approach can be folded into a more rigorous mathematical analysis of the system to define the system's security posture. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Averaging Principle for the Higher Order Nonlinear Schrödinger Equation with a Random Fast Oscillation

This work concerns the problem associated with averaging principle for a higher order nonlinear Schrödinger equation perturbed by a oscillating term arising as the solution of a stochastic reaction–diffusion equation evolving with respect to the fast time. This model can be translated into a multiscale stochastic partial differential equations. Stochastic averaging principle is a powerful tool for studying qualitative analysis of stochastic dynamical systems with different time-scales. To be more precise, under suitable conditions, we prove that there is a limit process in which the fast varying process is averaged out and the limit process which takes the form of the higher order nonlinear Schrödinger equation is an average with respect to the stationary measure of the fast varying process. Finally, by using the Khasminskii technique we can obtain the rate of strong convergence for the slow component towards the solution of the averaged equation, and as a consequence, the system can be reduced to a single higher order nonlinear Schrödinger equation with a modified coefficient.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Microscopic mechanism of unusual lattice thermal transport in TlInTe 2

We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κ l ) of TlInTe 2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. While we use the Peierls–Boltzmann transport equation (PBTE) to calculate the particle-like contributions (κ l (PBTE)), we explicitly calculate the off-diagonal (OD) components of the heat-flux operator within a first-principles density functional theory framework to determine the contributions (κ l (OD)) arising from the wave-like tunneling of phonons. At each temperature, T, we anharmonically renormalize the phonon frequencies using the self-consistent phonon theory including quartic anharmonicity, and utilize them to calculate κ l (PBTE) and κ l (OD). With the combined inclusion of κ l (PBTE), κ l (OD), and additional grain-boundary scatterings, our calculations successfully reproduce the experimental results. Our analysis shows that large quartic anharmonicity of TlInTe 2 (a) strongly hardens the low-energy phonon branches, (b) diminishes the three-phonon scattering processes at finite T, and (c) recovers the weaker than T –1 decay of the measured κ l .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis into Asymptotic Convergence to Full Nonlinear Solutions and Exploration of the Implication of Numerical Operator Mutation of Differential Systems

A robust, sufficiently accurate and practical hydrodynamic simulation toolset is required as a key component of the modeling and simulation of air-gap electrostatic discharge events. This work was performed to complement these ongoing efforts. In particular, hydrodynamic simulations must be vetted to ensure they are robust and sufficiently accurate over relevant characteristic scales. Verification models were generated in order to cultivate the technical knowledge and expertise needed to properly create, implement and execute numerical simulations. Furthermore, this effort was utilized extensively to educate students on the mathematical and numerical principles underlying hydrodynamic simulations. This education opportunity, provided in a holistic and rigorous manner, has greatly benefited developing scientists and engineers with the necessary understandings and toolsets required to excel at accomplishing the task at hand, and, more generally, it has enabled them to generate key programmatic deliverables. This report articulates several subtilties; specifically, how perturbations, nonlinear behavior, and dissipative mechanisms influence numerical stability, how to properly structure mathematical and numerical solutions, and how to properly generate error estimation/assignment. A more rigorous discussion of the consequences of such topics can be found in the body of this report in Chapters 2 and 3 with qualitative findings discussed in Chapter 4.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Portable Radiation Package (PRP) Instrument Handbook

The Portable Radiation Package (PRP) was developed to provide basic radiation information in locations such as ships at sea where proper exposure is remote and difficult, the platform is in motion, and azimuth alignment is not fixed. Development of the PRP began at Brookhaven National Laboratory (BNL) in the mid-1990s and versions of it were deployed on ships in the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility’s Nauru-99 project. The PRP was deployed on ships in support of the National Aeronautics and Space Administration (NASA) Sensor Intercomparison for Marine Biological and Interdisciplinary Ocean Studies (SIMBIOS) program. Over the years the measurements have remained the same while the post-processing data analysis, especially for the FRSR, has evolved. This document describes the next-generation Portable Radiation Package (PRP2) that was developed for the DOE ARM Facility, under contract no. 9F-31462 from Argonne National Laboratory (ANL). The PRP2 has the same scientific principles that were well validated in prior studies, but has upgraded electronic hardware. The PRP2 approach is completely modular, both in hardware and software. Each sensor input is treated as a separate serial stream into the data collection computer. In this way the operator has complete access to each component of the system for purposes of error checking, calibration, and maintenance. The resulting system is more reliable, easier to install in complex situations, and more amenable to upgrade.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Biological Small Angle Scattering: Techniques, Strategies and Tips

This book provides a clear, comprehensible and up-to-date description of how Small Angle Scattering (SAS) can help structural biology researchers. SAS is an efficient technique that offers structural information on how biological macromolecules behave in solution. SAS provides distinct and complementary data for integrative structural biology approaches in combination with other widely used probes, such as X-ray crystallography, Nuclear magnetic resonance, Mass spectrometry and Cryo-electron Microscopy. The development of brilliant synchrotron small-angle X-ray scattering (SAXS) beam lines has increased the number of researchers interested in solution scattering. SAS is especially useful for studying conformational changes in proteins, highly flexible proteins, and intrinsically disordered proteins. Small-angle neutron scattering (SANS) with neutron contrast variation is ideally suited for studying multi-component assemblies as well as membrane proteins that are stabilized in surfactant micelles or vesicles. SAS is also used for studying dynamic processes of protein fibrillation in amyloid diseases, and pharmaceutical drug delivery. The combination with size-exclusion chromatography further increases the range of SAS applications.The book is written by leading experts in solution SAS methodologies. The principles and theoretical background of various SAS techniques are included, along with practical aspects that range from sample preparation to data presentation for publication. Topics covered include techniques for improving data quality and analysis, as well as different scientific applications of SAS. With abundant illustrations and practical tips, we hope the clear explanations of the principles and the reviews on the latest progresses will serve as a guide through all aspects of biological solution SAS.The scope of this book is particularly relevant for structural biology researchers who are new to SAS. Advanced users of the technique will find it helpful for exploring the diversity of solution SAS methods and applications.

Chaudhuri, Barnali↗
DOE OSTI2022

System Analysis Modeling and Intermodal Transportation for Commercial Spent Nuclear Fuel

The United States Department of Energy (DOE) has long term goals to develop solutions for managing the nation’s spent nuclear fuel (SNF) and high-level waste (HLW) inventory. The Integrated Waste Management (IWM) program under the DOE office of Nuclear Energy (DOE-NE) is employing system-level engineering and analysis principles to inform potential future waste management system architectures. Managing the spent nuclear waste requires the use of system-level analysis software that takes various aspects of the fuel cycle into account like waste generation, on-site/centralized storage, transportation infrastructure, and long-term disposal. The Next Generation System Analysis Model (NGSAM) is an agent-based model that was developed to simulate the transportation and storage of SNF and HLW. As an agent-based model, NGSAM has the capability to detail the interaction and movement of individual components and groups, such as rail cars and casks. The SNF inventory from commercial nuclear reactors is currently in temporary storage at multiple locations spread across the United States. Shipping of SNF from these locations relies on one of three transportation modes: rail, heavy-haul truck, or barge. Out of the three modes identified, rail is generally the most preferred due to the size of the canisters and casks the SNF would be shipped in. However, under some scenarios, a direct rail route might not be readily available to a reactor site or improving the rail infrastructure at shutdown sites might be too cost-prohibitive for utilities to opt for a direct rail transfer. Under such scenarios, using a barge or heavy haul truck to de-inventory the site and transfer the SNF to a nearby intermodal transfer site with adequate rail infrastructure where the payload could be transferred to a rail car might prove to be an attractive option. This work initially presents the various intermodal transportation options that could be used to transfer SNF from reactor sites to rail cars. This is followed by exploring the operational steps in each of these modes to move the SNF from a reactor site and transfer it to a rail car. This work also presents the procedure of implementing the intermodal transfer methodology in NGSAM using various Java methods. Finally, the process times for accomplishing each of the individual steps are furnished. The implementation ideology, assumptions, and future steps are presented in this work.

Gadey, Harish Reddy↗
DOE OSTI2016

Risk analysis of heat recovery steam generator with semi quantitative risk based inspection API 581

Corrosion is a major problem that most often occurs in the power plant. Heat recovery steam generator (HRSG) is an equipment that has a high risk to the power plant. The impact of corrosion damage causing HRSG power plant stops operating. Furthermore, it could be threaten the safety of employees. The Risk Based Inspection (RBI) guidelines by the American Petroleum Institute (API) 58 has been used to risk analysis in the HRSG 1. By using this methodology, the risk that caused by unexpected failure as a function of the probability and consequence of failure can be estimated. This paper presented a case study relating to the risk analysis in the HRSG, starting with a summary of the basic principles and procedures of risk assessment and applying corrosion RBI for process industries. The risk level of each HRSG equipment were analyzed: HP superheater has a medium high risk (4C), HP evaporator has a medium-high risk (4C), and the HP economizer has a medium risk (3C). The results of the risk assessment using semi-quantitative method of standard API 581 based on the existing equipment at medium risk. In the fact, there is no critical problem in the equipment components. Damage mechanisms were prominent throughout the equipment is thinning mechanism. The evaluation of the risk approach was done with the aim of reducing risk by optimizing the risk assessment activities.

42 ENGINEERING↗
DOE OSTI2024

Conceptual Design of a Tension Leg Platform With 22.3 MW Vertical Axis Turbine

Here, this paper presents the conceptual design of a tension leg platform (TLP) for the ARCUS “towerless” vertical-axis wind turbine (VAWT). VAWTs are ideal for floating offshore sites and have several advantages over horizontal-axis wind turbines (HAWT) including reduced top mass, lower center of gravity, increased energy capture, and in turn lower cost. The towerless ARCUS VAWT drives these advantages further through increased structural efficiency and by enabling more optimized TLP designs with simplified installation procedures. For hull sizing, we have studied three turbine sizes with corresponding power ratings of 5.1 MW, 10.4 MW and 22.3 MW. The largest turbine was identified as having the greatest potential to reduce the levelized cost of energy (LCOE) and is the reference size used for the further detailed design process. The conceptual design of the VAWT TLP has been awarded with an ABS Approval in Principle Certificate. This paper contains brief analysis results and design findings for a TLP designed to house a VAWT, including the following topics: • Applicable Design Codes • Metocean Conditions • ARCUS Turbine Loads • Design Load Cases and Requirements - Pre-service TLP Stability - In-place TLP Global Performance • Platform Configurations, Hull Structure Scantling Design, Weight and CG Estimation, and General Arrangement Drawings • Hull Ballast Plan for both Pre-service and In-place Conditions • Pre-service Quayside Integration, Transportation and Wet Tow Stability Analysis • Global Performance Analysis for Motions and Tendon tensions • Summary of cost components and system levelized cost of energy

17 WIND ENERGY↗
DOE OSTI2018

Physical Origins of the Transient Absorption Spectra and Dynamics in Thin-Film Semiconductors: The Case of BiVO 4

Transient absorption (TA) spectroscopy is uniquely suited for understanding kinetic processes initiated by light over vast ranges of time. In combination with white light probes, the recorded differential absorption spectra can contain spectroscopic signatures characteristic of specific charge carrier population densities. However, disentangling the often-complex and convoluted spectra is made challenging without robust analysis methods relating the underlying physical mechanisms to the spectral components. In this work, we address the origin of the transient spectra of a model system of emerging solar energy harvesting materials using a monoclinic BiVO 4 thin film. Using ground-state optical properties of the semiconductor, we find the main derivative-like spectral response to be related to shifting and broadening of oscillators, rather than specific carrier-related transitions. However, by using the Drude optical model of free carriers, we also identify the transient response related to free-hole density. Importantly, sample heating from the optical pumping, which begins at ~10 ps and plateaus by ~200 ps, dominates the overall spectral response at longer times. On the basis of a physical model of the spectral response, a kinetic model is developed that describes the pump power dependence of the free-hole density, as well as the temporal evolution of the spectral changes associated with shifting and broadening of oscillators. First-principles density functional theory calculations are used to rationalize experimental measurements. Here, this comprehensive approach to analyzing and modeling the TA spectra offers a generalizable basis for understanding the complex pump-probe data, reveals thermal heating artifacts that are frequently erroneously assigned to long-lived photocarriers, and offers a path to eliminating ambiguity in analysis of photocarrier dynamics in solid-state systems.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Raman scattering mediated by neighboring molecules

Raman scattering is most commonly associated with a change in vibrational state within individual molecules, the corresponding frequency shift in the scattered light affording a key way of identifying material structures. In theories where both matter and light are treated quantum mechanically, the fundamental scattering process is represented as the concurrent annihilation of a photon from one radiation mode and creation of another in a different mode. Developing this quantum electrodynamical formulation, the focus of the present work is on the spectroscopic consequences of electrodynamic coupling between neighboring molecules or other kinds of optical center. To encompass these nanoscale interactions, through which the molecular states evolve under the dual influence of the input light and local fields, this work identifies and determines two major mechanisms for each of which different selection rules apply. The constituent optical centers are considered to be chemically different and held in a fixed orientation with respect to each other, either as two components of a larger molecule or a molecular assembly that can undergo free rotation in a fluid medium or as parts of a larger, solid material. The two centers are considered to be separated beyond wavefunction overlap but close enough together to fall within an optical near-field limit, which leads to high inverse power dependences on their local separation. In this investigation, individual centers undergo a Stokes transition, whilst each neighbor of a different species remains in its original electronic and vibrational state. Analogous principles are applicable for the anti-Stokes case. The analysis concludes by considering the experimental consequences of applying this spectroscopic interpretation to fluid media; explicitly, the selection rules and the impact of pressure on the radiant intensity of this process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Simulating charged defects at database scale

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is, therefore, crucial for understanding the growth and operation of materials, especially for optoelectronics applications. In this work, we present a general-purpose Python framework for the analysis of point defects in crystalline materials as well as a generalized workflow for their treatment with high-throughput simulations. The distinguishing feature of our approach is an emphasis on a unique, unit cell, structure-only, definition of point defects which decouples the defect definition, and the specific supercell representation used to simulate the defect. This allows the results of first-principles calculations to be aggregated into a database without extensive provenance information and is a crucial step in building a persistent database of point defects that can grow over time, a key component toward realizing the idea of a “defect genome” that can yield more complex relationships governing the behavior of defects in materials. We demonstrate several examples of the approach for three technologically relevant materials and highlight current pitfalls that must be considered when employing these methodologies as well as their potential solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydration-driven stabilization and volume collapse of grain boundaries in Mg2SiO4 forsterite predicted by first-principles simulations

Grain boundaries in mantle minerals are of critical importance to geophysical and geochemical processes of the Earth’s interior. One of the fundamental issues is to understand how the water (H 2 O) component influences the properties of grain boundaries in silicate materials. Here, we report the results of the structure and stability of several tilt grain boundaries in Mg 2 SiO 4 forsterite over the pressure range 0 to 15 GPa using density functional theory-based first-principles simulations. Here, the results suggest greater energetic stability and hydration-driven volume collapse (negative excess volume) at zero pressure for the majority of hydrous grain boundaries relative to the anhydrous (dry) ones. All the hydrous grain boundaries become increasingly favorable at elevated pressures as the calculated hydration enthalpy systematically decreases with increasing pressure. The hydrous components at the interfacial regions are predominantly in the hydroxyl form and, to a lesser extent, in the molecular H 2 O form. Their calculated ratio ranges from 1.6 to 8.7 among the different grain boundary configurations. Our structural analysis also reveals that the hydroxyls are bound to either both Mg and Si or to Mg only. In comparison, the molecular species are bound only to Mg sites. Besides direct oxygen-hydrogen bonding, intermolecular hydrogen bonding becomes important with compression. On the basis of our results, we suggest that local atomic rearrangements caused by dissociative adsorption of water facilitate efficient compaction of the boundary interfaces, which, in turn, results in greater relative stability of hydrous grain boundaries. This means that water prefers to be incorporated within the grain boundaries over the bulk of silicate materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Multi-scale Interaction Mechanism for Edge-Localized-Mode Suppression in the Tokamak Edge

A central challenge in fusion energy is reconciling the high-confinement mode required for reactor performance with the intense intermittent relaxation events it produces, known as edge-localized modes. These instabilities arise in the steep pressure pedestal at the plasma edge when magnetohydrodynamic thresholds are crossed, inflicting damaging heat loads on reactor components. Here, we show that multiscale interactions between microscopic turbulence and macroscopic magnetohydrodynamic modes provide encouraging prospects for self-organized edge-localized modes regulation. Using direct quantitative measurements of multiscale modes, eddy dynamics, and turbulent flux, we show that small-scale electron drift wave turbulence actively scatters the large-scale peeling-ballooning modes. This scattering decorrelates the pressure and velocity fields of the instability, so arresting its growth. Our modeling and theoretical analysis confirm this suppression mechanism is effective even when conventional linear stability thresholds are exceeded. This work establishes a nonlinear principle for edge-localized modes stability, revealing how ambient micro-turbulence can be leveraged to maintain a macro-stable, high-performance pedestal for future fusion reactors.

experimental nuclear physics↗
DOE OSTI2017

Induced polarization restricts the conformational distribution of a light-harvesting molecular triad in the ground state

The light-harvesting molecular triad consisting of carotenoid polyene (C), diaryl-porphyrin (P) and pyrrole-fullerene (C60) is a donor–acceptor molecule capable of absorbing incident light in the visible range. Its ability to convert solar energy to electrical excitation and charge separation energy suggests a great potential in real-world applications. The ensemble of its conformations under ambient conditions varies widely according to its electronic state. In previous work, we applied a non-polarizable model to study the conformational distribution of the molecular triad in the ground and charge separated states. However, due to the lack of polarization, which imparts subtle changes in the charge distribution on atoms, molecular simulations fail to produce accurate average dipole moments. We developed the first polarizable model for a molecular triad to investigate the structural and dynamic properties of a molecular triad in the ground state in an explicit organic solvent, tetrahydrofuran (THF). We performed first-principles electronic structure calculations of the individual components in the triad as well as THF and then fit the partial atomic charges to the electrostatic potential using the i-RESP methodology. We validated these force field parameters by comparing the thermodynamic and dynamic properties obtained from molecular dynamics simulations with those from experiments. We enhanced the sampling of the triad conformations with replica exchange molecular dynamics simulations. We characterized the effects of induced polarization on the structural stability of the triad by analyzing the free energy landscapes constructed with polarizable force fields. Furthermore, by using principal component analysis, we found that the molecular triad conformations adopted a small range of torsional angles with induced polarization. The triad conformation solvated in polar solvent with a polarizable force field qualitatively agrees with that obtained from nuclear magnetic resonance spectroscopy.

Starovoytov, Oleg N.↗
DOE OSTI2022

Simulation of the photodetachment spectra of the nitrate anion (NO 3 ₋ ) in the B ~ 2 E' energy range and non-adiabatic electronic population dynamics of NO 3

The photodetachment spectrum of the nitrate anion (NO 3 ₋ ) in the energy range of the NO 3 second excited state is simulated from first principles using quantum wave packet dynamics. The prediction at 10 K and 435 K relies on the use of an accurate full-dimensional fully coupled five state diabatic potential model utilizing an artificial neural network. The ability of this model to reproduce experimental spectra was demonstrated recently for the lower energy range. Analysis of the spectra indicates a weaker Jahn–Teller coupling compared to the first excited state. The detailed non-adiabatic dynamics is studied by computing the population dynamics. An ultra-fast non-statistical radiationless decay is found only among the Jahn–Teller components, which is followed by a slow statistical non-radiative decay among the different state manifolds. The latter is reproduced perfectly by a simple first order kinetics model. The dynamics in the second excited state is not affected by the presence of a conical intersection with the first excited state manifold.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Multi-scale Quantitative Risk Analysis of Seabed Minerals: Principles and Application to Seafloor Massive Sulfide Prospects

The potential for mining hydrothermal mineral deposits on the seafloor, such as seafloor massive sulfides, has become technically possible, and some companies (currently not many) are considering their exploration and development. Yet, no present methodology has been designed to quantify the ore potential and assess the risks relative to prospectivity at prospect and regional scales. Multi-scale exploration techniques, similar to those of the play analysis that are used in the oil and gas industry, can help to fulfill this task by identifying the characteristics of geologic environments indicative of ore-forming processes. Such characteristics can represent a combination of, e.g., heat source, pathway, trap and reservoir that all dictate how and where ore components are mobilized from source to deposition. In this study, the understanding of these key elements is developed as a mineral system, which serves as a guide for mapping the risk of the presence or absence of ore-forming processes within the region of interest (the permissive tract). The risk analysis is carried out using geoscience data, and it is paired with quantitative resource estimation analysis to estimate the in-place mineral potential. Resource estimates are simulated stochastically with the help of available data (bathymetric features in this study), conventional grade–tonnage models and Monte Carlo simulation techniques. In this paper, the workflow for a multi-scale quantitative risk analysis, from the definition to the evaluation of a permissive tract and related prospect(s), is described with the help of multi-beam data of a known hydrothermal vent site.

58 GEOSCIENCES↗
DOE OSTI2018

Senescence chips for ultrahigh-throughput isolation and removal of senescent cells

Cellular senescence plays an important role in organismal aging and age-related diseases. However, it is challenging to isolate low numbers of senescent cells from small volumes of biofluids for downstream analysis. Furthermore, there is no technology that could selectively remove senescent cells in a high-throughput manner. In this work, we developed a novel microfluidic chip platform, termed senescence chip, for ultrahigh-throughput isolation and removal of senescent cells. The core component of our senescence chip is a slanted and tunable 3D micropillar array with a variety of shutters in the vertical direction for rapid cell sieving, taking advantage of the characteristic cell size increase during cellular senescence. The 3D configuration achieves high throughput, high recovery rate, and device robustness with minimum clogging. We demonstrated proof-of-principle applications in isolation and enumeration of senescent mesenchymal stem cells (MSCs) from undiluted human whole blood, and senescent cells from mouse bone marrow after total body irradiation, with the single cell resolution. After scale-up to a multilayer and multichannel structure, our senescence chip achieved ultrahigh-throughput removal of senescent cells from human whole blood with an efficiency of over 70% at a flow rate of 300 ml/hr. Sensitivity and specificity of our senescence chips could be augmented with implementation of multiscale size separation, and identification of background white blood cells using their cell surface markers such as CD45. With the advantages of high throughput, robustness, and simplicity, our senescence chips may find wide applications and contribute to diagnosis and therapeutic targeting of cellular senescence.

59 BASIC BIOLOGICAL SCIENCES↗