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At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Radiation-Induced Defect Formation Kinetics in Inconel–Cu Multimetallic Layered Composites

This study investigates the stability of Inconel–Cu Multimetallic Layered Composites (MMLCs) in nuclear reactor applications using Molecular Dynamics simulations. The focus is on understanding the underlying mechanisms governing the properties of MMLCs for advanced nuclear reactors, specifically, the mechanochemistry of the interface between Inconel and copper alloys. The selection of Inconel–Cu MMLCs is primarily due to copper’s superior thermal conductivity, enhancing heat management within reactors by preventing hotspots and ensuring uniform temperature distribution. This research examines Incoloy 800H and two Inconel variants (718 and 625), assessing their stability at 1000 K after exposure to 10 keV collision cascades up to 0.12 dpa. Notable findings include defect clustering on the {1 2 0} family of planes of Inconel and Cu, with Stacking Faults and Lomer–Cottrell locks on the Inconel side.

Ramesh, Rajesh↗
DOE OSTI2020

Identification and Quantification of Beta-Emitters in Waste Packages by Segmented Gamma-Scanning - 20114

A commonly applied method for the non-destructive characterization of the radioactive inventory of waste packages (e.g. 200-l drums) is segmented gamma-scanning. The gamma-emitting inventory is identified via their characteristic lines in the measured spectra. The corresponding net peak areas allow for quantification applying appropriate models. The identification and quantification of beta-emitters present in the waste package require further evaluation. While some of them emit gamma-rays, too, which can be used for identification and quantification, pure beta-emitters contribute to the gamma-spectra only by their Bremsstrahlung-spectra. {sup 32}P, {sup 90}Sr and {sup 90}Y are typical representatives of these isotopes. A method is developed for identification and quantification of these pure beta-emitters in radioactive waste packages. Origin of the procedure is the evaluation of the measured gamma-spectrum. After the identification of all lines present in the spectrum (characteristic gamma-lines, single- and double-escape-lines, X-ray-lines, annihilation peak etc.) this information is used together with calibration data of the detection system and further a-priori information like matrix composition, cross-section data from databases etc. to simulate the spectra without the Bremsstrahlung-components by an appropriate method. This may be Monte Carlo simulations or, like in our case, a computer code taking into account mathematical descriptions of the physical effects like photo effect, (multiple) Compton scattering, backscattering etc. and the attenuation effects of the waste matrix. In any case, the resulting spectrum must simulate the real spectrum without its Bremsstrahlung-component as good as possible. Subtracting the simulated from the measured spectrum then results in the Bremsstrahlung-components caused by the beta-emitters. Prior to evaluation, a set of Bremsstrahlung-spectra is calculated and stored for different beta-emitters in different matrices using the Bethe-Heitler equation. This data set can be extended for new conditions, if necessary, and is allocated in a data base for future application. Applying a non-linear optimization using the generalized reduced gradient method for comparing the calculated with the derived Bremsstrahlung-spectra results in the identification of the beta-emitter and a factor, which is proportional to its activity. The proportionality is determined by previous calibration measurements. The application of the method is demonstrated by measurements on a 200-l mock-up drum and a real waste package. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2018

Molecular simulations of hydrated phyllomanganates

Hydrated phyllomanganates are layered Mn-oxide minerals with interlayers that can possess variable water contents and react strongly with trace metals due to octahedral vacancies in the layer. The unique properties of phyllomanganates afford them a significant role in many environmental phenomena that affect soil and water composition mainly via cation exchange and adsorption of trace metals. Slight variations in the structural and chemical composition often result in a dramatic difference in the chemical reactivity of the minerals. Molecular simulations at the classical mechanical level of theory, which uses a simplified description of the interatomic potential energies, can provide an atomistic perspective of the relationship between the chemical composition and the bulk and interlayer structures. Here, we introduce a set of interatomic potentials for hydrated phyllomanganates with variable vacancy and Mn 3+ content and report the classical mechanical simulation results performed at standard temperature and pressure. The potentials we introduce provide not only a reasonable reproduction of the experimentally determined atomic structures of the chalcophanite group, but also new insights on similar phyllomanganate minerals with hexagonal symmetry and a range of vacancy contents. When a vacancy is protonated, Mn 3+ is unstable in the hexagonal birnessite layer and occupies the interlayer as a cap on the associated vacancy. When a vacancy was charge-balanced by Mn 3+ and Na + , considerable amounts of Mn 3+ were incorporated into the hexagonal birnessite layer, but only at total Mn(III) contents greater than ~10% and with disordered layer stacking. The potentials also predicted a vacancy-free, triclinic Na-birnessite structure with Mn(III)-rich rows in the layer which were arranged parallel to the b-axis and separated by two rows of Mn(IV) octahedra. The dominant interlayer Na complex at a water content ≥0.7 H 2 O/MnO 2 was an octahedrally-coordinated, split interlayer site with two birnessite O atoms in the axial positions and four interlayer H 2 O in the equatorial positions. Other interlayer Na complexes including some edge- and face-sharing complexes existed in trace amounts (<10%). These classical mechanical simulations represent a successful first test of the introduced interatomic potentials, which can be used to further explore the interlayer and surface complexes of phyllomanganate and birnessite-group minerals.

58 GEOSCIENCES↗
DOE OSTI2023

Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction

Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking in the quantum Landauer-type transport model, such as many-body full force-field interactions, anharmonicity effects and nonlinear responses for large temperature biases. However, the classical MD reaches its limit in the environments where the quantum effects are significant (e.g. with low-temperatures substrates, presence of extremely high frequency molecular modes). Here, we present an atomistic simulation methodology for molecular heat conduction that incorporates the quantum Bose–Einstein statistics into an “effective temperature” in the form of a modified Langevin equation. We show that the results from such a quasi-classical effective temperature MD method deviates drastically when the baths temperature approaches zero from classical MD simulations and the results converge to the classical ones when the bath approaches the high-temperature limit, which makes the method suitable for full temperature range. In addition, we show that our quasi-classical thermal transport method can be used to model the conducting substrate layout and molecular composition (e.g. anharmonicities, high-frequency modes). Anharmonic models are explicitly simulated via the Morse potential and compared to pure harmonic interactions to show the effects of anharmonicities under quantum colored bath setups. Finally, the chain length dependence of heat conduction is examined for one-dimensional polymer chains placed in between quantum augmented baths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Electrical conductivity in oxygen-deficient phases of tantalum pentoxide from first-principles calculations

We apply first-principles density-functional theory (DFT) calculations, ab-initio molecular dynamics, and the Kubo-Greenwood formula to predict electrical conductivity in Ta{sub 2}O{sub x} (0 ≤ x ≤ 5) as a function of composition, phase, and temperature, where additional focus is given to various oxidation states of the O monovacancy (V{sub O}{sup n}; n = 0,1+,2+). In the crystalline phase, our DFT calculations suggest that V{sub O}{sup 0} prefers equatorial O sites, while V{sub O}{sup 1+} and V{sub O}{sup 2+} are energetically preferred in the O cap sites of TaO{sub 7} polyhedra. Our calculations of DC conductivity at 300 K agree well with experimental measurements taken on Ta{sub 2}O{sub x} thin films (0.18 ≤ x ≤ 4.72) and bulk Ta{sub 2}O{sub 5} powder-sintered pellets, although simulation accuracy can be improved for the most insulating, stoichiometric compositions. Our conductivity calculations and further interrogation of the O-deficient Ta{sub 2}O{sub 5} electronic structure provide further theoretical basis to substantiate V{sub O}{sup 0} as a donor dopant in Ta{sub 2}O{sub 5}. Furthermore, this dopant-like behavior is specific to the neutral case and not observed in either the 1+ or 2+ oxidation states, which suggests that reduction and oxidation reactions may effectively act as donor activation and deactivation mechanisms, respectively, for V{sub O}{sup n} in Ta{sub 2}O{sub 5}.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The Exchange of Mass and Angular Momentum in the Impact Event of Ice Giant Planets: Implications for the Origin of Uranus

Uranus has a tilted rotation axis, which is supposed to have been caused by a giant impact. In general, an impact event also changes the internal compositional distribution and drives mass ejection from the planet, which may provide the origin of satellites. Previous studies of the impact simulation of Uranus investigated the resultant angular momentum and the ejected mass distribution. However, the effect of changing the initial condition of the thermal and compositional structure is not studied. In this paper, we perform hydrodynamics simulations for the impact events of Uranus-size ice giants composed of a water core surrounded by a hydrogen envelope using two variant methods of the smoothed particle hydrodynamics. We find that the higher-entropy target loses its envelope more efficiently than the low-entropy target. However, the higher-entropy target gains more angular momentum than the lower-entropy target since the higher-entropy target has a more expanded envelope. We discuss the efficiency of angular momentum transport and the amount of the ejected mass and find a simple analytical model to roughly reproduce the outcomes of numerical simulations. We suggest the range of possible initial conditions for the giant impact on proto-Uranus that reproduces the present rotation tilt of Uranus and sufficiently provides the total angular momentum of the satellite system that can be created from the fragments from the giant impact.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

TU-F-CAMPUS-T-04: Using Gold Nanoparticles to Target Mitochondria in Radiation Therapy

Purpose: The mitochondrion, like the cell nucleus, contains genetic material and plays several critical roles that determine the cell viability, including neutralization of free radicals within the cell. Studies have shown that irradiated cells with impaired mitochondria will incur more damage to the cell nucleus. This study investigates the potential use of GNPs to enhance radiation-induced damage to the organelle. Methods: The compositions of the organelles of a JURKAT cell were determined experimentally. Using Monte Carlo simulations, we investigate the significance of dose enhancement in a monoenergetic (10–50 keV and 6 MeV) x-ray irradiated cell cytoplasm, consisting of the experimentally determined composition. We also investigate the track structure of secondary electrons in the mitochondria using Geant4-DNA in the presence and absence of GNPs for incident protons and photons. The biological effect was determined using an approach based on the local effect model, assuming the mitochondrial DNA (mtDNA) was the primary target. Results: Adding 0.01% of gold to the cell cytoplasm material can cause substantial dose enhancement, dependent on the incident x-ray energy. Track structure Monte Carlo (MC) simulations show an increased number of ionization events within the mitochondrion structure. The close proximity of GNPs to the mtDNA storing nucleoid may cause the mtDNA to receive doses above ∼100 Gy for keV x-rays, leading to mitochondrial dysfunction. Conclusion: A substantial increase in ionization events can occur in the mitochondria in the presence of GNPs. If GNPs can be delivered to tumors and attached to a sufficient number of mitochondria inside the tumor cells, mitochondrial induced cell death could be a prevalent cause of cell death. The biological structures developed here will be included in the biological MC toolkit, TOPAS-nBio.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

High-fidelity micro-scale modeling of the thermo-visco-plastic behavior of carbon fiber polymer matrix composites

An experimentally validated micro-scale analysis of the visco-thermo-mechanical behavior of polymer matrix composites under different loads is proposed. A new constitutive law for the matrix material is developed taking into account the pressure dependence of the material as well as strain-rate and temperature dependence. Capturing the matrix behavior under multi-axial stress states is concluded to be essential to accurately predict the composite material behavior, even when considering simple load cases such as transverse compression and/or shear. Without any calibration procedure at the composite level, good agreement with the experimental data is observed for different loading conditions, including strain-rate dependency. Using this validated micro-scale model, a three-dimensional simulation of the formation of a kink band under longitudinal compression of the composite is conducted. A new evidence at micro-scale is found supporting the hypothesis that shear stresses transferred between fibers and matrix are particularly important in the formation of the kink band.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations

Vanadium-containing multi-component glasses have been found with widely interests in various applications. However, the complex compositions, thus structures, lead to the challenges in experiments to understand the structural origin of the property change of these glasses. In this work, we developed compatible vanadium-related parameters for a widely used pair wise potential set to enable the simulations of the vanadium-containing multi-component glasses. Various crystal structures and glass compositions (with vanadium in different oxidation states) have been tested using the newly developed parameters, and structural information of cell parameters, pair distribution function, estimated bond distance, and coordination number have been obtained. The results are in good agreement with available experimental data, which indicates the new vanadium parameters can be used to simulate the vanadium-containing multi-component glasses and thus help study those applications with wide interests.

Deng, Lu↗
DOE OSTI2018

American Society of Composites, 32nd Technical Conference

This paper will present a general methodology by which weave draping manufacturing simulation results can be utilized to include the effects of weave draping and scissor angle in a structural multiscale simulation. While the methodology developed is general in nature, this paper will specifically demonstrate the methodology applied to a truncated pyramid, utilizing manufacturing simulation weave draping results from ESI PAM-FORM, and multiscale simulation using Altair Multiscale Designer (MDS) and OptiStruct. From a multiscale simulation perspective, the weave draping manufacturing simulation results will be used to develop a series of woven unit cells which cover the range of weave scissor angles existing within the part. For each unit cell, a multiscale material model will be developed, and applied to the corresponding spatial locations within the structural simulation mesh. In addition, the principal material orientation will be mapped from the wave draping manufacturing simulation mesh to the structural simulation mesh using Altair HyperMesh mapping technology. Results of the coupled simulation will be compared and verified against experimental data of the same available via General Motors (GM) Department of Energy (DOE) project.

42 ENGINEERING↗
DOE OSTI2013

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring

The solid electrolyte interface (SEI) forms as a result of side reactions between the electrolyte and electrode surfaces in Li-ion batteries and can adversely impact performance by impeding Li-ion transport and diminishing the storage capacity of the battery. To gain a detailed understanding of the impact of the SEI on electrolyte structure, atomistic molecular dynamics simulations of the electrode/electrolyte interface were performed in the presence and absence of the SEI under applied voltages. The composition of the SEI was guided by a wealth of data from experiments and allowed to vary across the simulations. A novel computational approach was implemented that showed significant computational speedup compared to fully polarizable electrode simulations, yet, retained the correct qualitative physics for the electrolyte. A force-matching algorithm was used to construct a new force field for the pure electrolyte, LiPF6 in ethylene carbonate, which was developed from ab initio molecular dynamics simulations. The electrode/electrolyte interface was included using a simple, physically motivated model, which includes the polarization of the conducting graphitic electrode by the electrolyte and the application of an external voltage. Changes in the structure of the electrolyte at the interface as a function of applied voltage, the thickness of the SEI layer, and composition of the SEI provide molecular level insight into the species present at these interfaces and potential clues to the effect of the SEI on transport. It is noted that, with increasing SEI thickness and LiF content, lithium ions are drawn closer to the SEI surface, which implies that these interfaces favor desolvation and promote more rapid lithium transport.

Jorn, Ryan↗
DOE OSTI2014

High Conduction Neutron Absorber to Simulate Fast Reactor Environment in an Existing Test Reactor

A need was determined for a thermal neutron absorbing material that could be cooled in a gas reactor environment without using large amounts of a coolant that would thermalize the neutron flux. A new neutron absorbing material was developed that provided high conduction so a small amount of water would be sufficient for cooling thereby thermalizing the flux as little as possible. An irradiation experiment was performed to assess the effects of radiation and the performance of a new neutron absorbing material. Neutron fluence monitors were placed inside specially fabricated holders within a set of drop-in capsules and irradiated for up to four cycles in the Advanced Test Reactor. Following irradiation, the neutron fluence monitor wires were analyzed by gamma and x-ray spectrometry to determine the activities of the activation products. The adjusted neutron fluences were calculated and grouped into three bins – thermal, epithermal and fast to evaluate the spectral shift created by the new material. Fluence monitors were evaluated after four different irradiation periods to evaluate the effects of burn-up in the absorbing material. Additionally, activities of the three highest activity isotopes present in the specimens are given.

Reactor dosimetry, advanced test reactor, Al3Hf sh↗
DOE OSTI2022

Modeling the Joint Effects of Vegetation Characteristics and Soil Properties on Ecosystem Dynamics in a Panama Tropical Forest

Abstract In tropical forests, both vegetation characteristics and soil properties are important not only for controlling energy, water, and gas exchanges directly but also determining the competition among species, successional dynamics, forest structure and composition. However, the joint effects of the two factors have received limited attention in Earth system model development. Here we use a vegetation demographic model, the Functionally Assembled Terrestrial Ecosystem Simulator (FATES) implemented in the Energy Exascale Earth System Model (E3SM) Land Model (ELM), ELM‐FATES, to explore how plant traits and soil properties affect tropical forest growth and composition concurrently. A large ensemble of simulations with perturbed vegetation and soil hydrological parameters is conducted at the Barro Colorado Island, Panama. The simulations are compared against observed carbon, energy, and water fluxes. We find that soil hydrological parameters, particularly the scaling exponent of the soil retention curve ( B sw ), play crucial roles in controlling forest diversity, with higher B sw values (>7) favoring late successional species in competition, and lower B sw values (1 ∼ 7) promoting the coexistence of early and late successional plants. Considering the additional impact of soil properties resolves a systematic bias of FATES in simulating sensible/latent heat partitioning with repercussion on water budget and plant coexistence. A greater fraction of deeper tree roots can help maintain the dry‐season soil moisture and plant gas exchange. As soil properties are as important as vegetation parameters in predicting tropical forest dynamics, more efforts are needed to improve parameterizations of soil functions and belowground processes and their interactions with aboveground vegetation dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Semi‐Volatile Organic Partitioning Improves Simulation of Biomass Burning Aerosol Mixing State Evolution

Biomass burning aerosols significantly contribute to atmospheric composition and radiative forcing, with black carbon (BC) mixing states critically influencing optical properties and climate impacts. Recent field observations reveal a systematic three‐phase evolution in BC coating thickness during plume aging: rapid initial growth, quasi‐equilibrium, and gradual coating loss. Current models misrepresent this evolution due to oversimplified treatment of organic aerosol volatility. Here we demonstrate that incorporating semi‐volatile organic partitioning through the MATRIX‐VBS model fundamentally improves simulation accuracy compared to traditional non‐volatile approaches. Evaluation against four field campaigns spanning fresh to aged plumes shows MATRIX‐VBS successfully captures the observed three‐phase pattern, and global application reveals universal three‐phase evolution with substantial regional variations. These advances address critical gaps in aerosol mixing state representation and provide essential improvements for climate model predictions in wildfire‐affected regions.

Gao, Chloe Yuchao [Fudan Univ., Shanghai (China); ↗
DOE OSTI2020

Application of a Null-Space Monte Carlo Flow Model Set to the Composite Analysis Base Case Fate and Transport Modeling

The Plateau to River Groundwater Model (P2R Model) is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by CH2M HILL Plateau Remediation Company at the Hanford Site in Washington State. Figure 1-1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model is utilized in the Composite Analysis (CA) for the Hanford Site as the computational engine for computing F&T predictions as described in CP-60406, Hanford Site Composite Analysis Technical Approach Description: Groundwater. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. CP-57037, Model Package Report for the Plateau to River Model Version 8.3, documents the current version of the P2R Model including a description of the conceptual site model, model development and calibration, and limitations to the model application. The overall objective of the saturated zone modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within and downgradient of the Central Plateau of the Hanford Site. Specifically, the purpose of this environmental calculation is to describe the application of the hydraulic property fields and recharge parameters documented in ECF-HANFORD-20-0027, Null Space Monte Carlo Evaluation of the Plateau to River Model, to the CA flow and fate and transport simulation results to quantify the uncertainty in the simulated results due to input parameter selection. Use of numerical groundwater models is always accompanied with uncertainty in the results produced by a model because models are approximations of reality. Thus, by definition, models lack the detail to fully represent observed behavior. Use of numerical techniques, such as a NSMC analysis, can help in identifying and quantifying the potential uncertainties associated with a numerical model such as the P2R Model. The result of NSCM analysis is a set of F&T simulations that provide an estimate of the range of possible outcomes that are used to quantify the uncertainty in simulated concentrations produced using the base case simulations. The simulated concentrations from all simulations will support calculation of the uncertainty of the total dose calculated in a separate calculation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Autoresonant-spectrometric determination of the residual gas composition in the ALPHA experiment apparatus

Knowledge of the residual gas composition in the ALPHA experiment apparatus is important in our studies of antihydrogen and nonneutral plasmas. A technique based on autoresonant ion extraction from an electrostatic potential well has been developed that enables the study of the vacuum in our trap. Computer simulations allow an interpretation of our measurements and provide the residual gas composition under operating conditions typical of those used in experiments to produce, trap, and study antihydrogen. The methods developed may also be applicable in a range of atomic and molecular trap experiments where Penning-Malmberg traps are used and where access is limited.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Smart Proxy Modeling Application of Artificial Intelligence & Machine Learning in Computational Fluid Dynamics

Smart proxy technology leverages the art of artificial intelligence and machine learning in order to build accurate and very fast proxy models for highly complex numerical simulation models. In this project, smart proxy technology is used to replicate the results of a highly complex single phase CFD simulation with reasonable degree of accuracy while reducing the computational cost associated with such CFD simulations. The CFD model under study simulates the combustion of natural gas under various conditions such as varying natural gas composition and flow rate, inlet air flow rate and temperature, and outlet pressure in a High-Pressure Combustion Facility (B6 Combustor) with more than 4 million simulation cells. Only eight CFD simulation runs were used to create a smart proxy model that replicates the detail distribution of Pressure, Temperature, Nitrogen, Oxygen and Carbon-dioxide concentration in the CFD simulation model in seconds with less than 10% error.

03 NATURAL GAS↗
DOE OSTI2020

Kinetics and Mechanisms of ZnO to ZIF-8 Transformations in Supercritical CO2 Revealed by in situ X-ray Diffraction

ZIF-8 was synthesized in supercritical carbon dioxide (scCO2). In situ powder X-ray diffraction, ex situ microscopy and simulations, provides a encompassing view of the formation of ZIF-8 and intermediary ZnO@ZIF-8 composites in this nontraditional solvent. Time-resolved imaging exposed divergent physicochemical reaction pathways from previous studies of the growth of anisotropic ZIF-8 core@shell structures in traditional solvents. Synthetically relevant physio-chemical properties of scCO2 were integrated into classical nucleation theory, relating interfacial forces with 3D nu-cleation outcomes. The kinetics of crystallization were examined and displayed a characteristic signature of time- and temperature-dependent mechanisms over the extent of the reaction. Lastly, we show that subtle factors, such as the extent of reaction and the size/shape of sacrificial templates can tailor ZIF-8 composition and size, eliciting control over hierarchical porosity in a nonconventional green solvent.

Sinnwell, Michael A.↗