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Results for “Compositional simulation”

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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

We report here an atomistic study of the mechanical deformation of Au{sub x}Cu{sub (1−x)} atomic-size wires (nanowires (NWs)) by means of high resolution transmission electron microscopy experiments. Molecular dynamics simulations were also carried out in order to obtain deeper insights on the dynamical properties of stretched NWs. The mechanical properties are significantly dependent on the chemical composition that evolves in time at the junction; some structures exhibit a remarkable de-alloying behavior. Also, our results represent the first experimental realization of mixed linear atomic chains (LACs) among transition and noble metals; in particular, surface energies induce chemical gradients on NW surfaces that can be exploited to control the relative LAC compositions (different number of gold and copper atoms). The implications of these results for nanocatalysis and spin transport of one-atom-thick metal wires are addressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Validation and Verification of Multi-Material Split Rings

Process induced residual stresses commonly occur in composite structures composed of dissimilar materials. These residual stresses form due to differences in the composite materials coefficients of thermal expansion as well as the shrinkage upon cure exhibited by most thermoset polymer matrix materials. Depending upon the specific geometric details of the composite structure and the materials curing parameters, it is possible that these residual stresses can result in interlaminar delamination and fracture within the composite as well as plastic deformation in the structures metallic materials. It is important to consider potential residual stresses when designing composite parts and their manufacturing processes. However, the experimental determination of residual stresses in prototype parts can be prohibitive, both in terms of financial and temporal costs. As an alternative to physical measurement, it is possible for computational tools to be used to quantify potential residual stresses in composite prototype parts. A simplified method for simulating residual stresses was previously validated with two simple bi-material structures. Continuing on, the objective of this study is to further validate the simplified method for simulating residual stresses for bi-material split rings of different composites and layup variations. The validation process uses uncertainty quantification to develop a distribution of possible simulated residual stress states that are compared to experimentally measured residual stress states of fabricated structures similar to those simulated. The results of the comparisons indicate that the proposed finite element modeling approach is capable of accurately simulating the formation of residual stresses in composite structures and a temperature independent material model is adequate within the composites glassy region.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The Young's modulus of high-aspect-ratio carbon/carbon nanotube composite microcantilevers by experimental and modeling validation

This paper reports the Young's modulus of a carbon nanotube (CNT)-reinforced carbon/CNT (C/CNT) composite microcantilevers measured by laser Doppler vibrometer and validated by finite element method. Also, the microfabrication process of the high-aspect-ratio C/CNT microcantilever arrays based on silicon micromolding and pyrolysis is presented in detail. With the in-plane natural resonant frequencies of the microcantilevers measured by a laser Doppler vibrometer, a single degree of freedom (SDoF) model based on Euler-Bernoulli (E-B) beam theory is used to calculate the Young's modulus of this composite. To figure out whether this SDoF model can be applied to these composite microcantilevers, the finite element (FE) simulation of these microcantilevers was performed. The Young's modulus of C/CNT composite microcantilevers fabricated by the pyrolysis process at 600 °C is 9391 MPa, and a good agreement between the results from experiments and FE simulation is obtained.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Impact of composition and symmetry energy on the temperature of quasiprojectiles simulated with antisymmetrized molecular dynamics

The equation of state describes the emergent physical properties of matter. Experimental data is needed to help constrain the equation of state for nuclear matter. These constraints can help distinguish between an “asy-stiff” and an “asy-soft” equation of state, which has astrophysical implications. One path to help constrain the models is to analyze the nuclear caloric curve; some experiments have shown dependence on neutron excess, and may thus be sensitive to the asymmetry. A difference in the caloric curve based on the asymmetry of the reconstructed quasiprojectile (QP) had been observed using 70 Zn on 70 Zn at 35 MeV/nucleon taken with the NIMROD array. Antisymmetrized molecular dynamics calculations were performed for the same system and deexcited with gemini++. Both Gogny (asy-soft) and Gogny-as (asy-stiff) data sets were generated. The particles were then filtered based on detector geometric acceptance and thresholds. From the accepted particles, the excitation energy and temperature were calculated in the same way as for experimental data. Additionally, filter effects on the observed nuclear caloric curves were investigated. A tendency for the asy-stiff nuclear caloric curves to have higher temperatures than their asy-soft counterparts was observed for a number of probes. In addition, some probes may show sensitivity to the reconstructed composition of the QP, but this is inconclusive due to high statistical fluctuations and a large dependence on the exact method of event selection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Phonon Thermal Conductivity and Phase Equilibria of Fractal Bi–Sb Nanoparticles

The thermal conductivity component associated with lattice vibrations is one of the quantities determining the thermoelectric activity of a material. We have simulated the dependences of phase composition and the phonon component of the thermal conductivity associated with it on the shape of nanoparticles of a Bi–Sb alloy with an equiatomic composition and with core–shell configuration. The shape of a particle is simulated by a coefficient corresponding to the extent of deviation of the particle shape from spherical or by its fractal dimension. It is shown that mutual solubilities of components depend on the nanoparticle shape and on the mutual arrangement of coexisting phases, and the thermodynamic equilibrium position for particles with complex morphology corresponds to the homogeneous state. Homogenization of a nanoparticle reduces the phonon component of its thermal conductivity by 70–80%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Evaluation of Functional Marrow Irradiation Based on Skeletal Marrow Composition Obtained Using Dual-Energy Computed Tomography

Purpose: To develop an imaging method to characterize and map marrow composition in the entire skeletal system, and to simulate differential targeted marrow irradiation based on marrow composition. Methods and Materials: Whole-body dual energy computed tomography (DECT) images of cadavers and leukemia patients were acquired, segmented to separate bone marrow components, namely, bone, red marrow (RM), and yellow marrow (YM). DECT-derived marrow fat fraction was validated using histology of lumbar vertebrae obtained from cadavers. The fractions of RM (RMF = RM/total marrow) and YMF were calculated in each skeletal region to assess the correlation of marrow composition with sites and ages. Treatment planning was simulated to target irradiation differentially at a higher dose (18 Gy) to either RM or YM and a lower dose (12 Gy) to the rest of the skeleton. Results: A significant correlation between fat fractions obtained from DECT and cadaver histology samples was observed (r=0.861, P<.0001, Pearson). The RMF decreased in the head, neck, and chest was significantly inversely correlated with age but did not show any significant age-related changes in the abdomen and pelvis regions. Conformity of radiation to targets (RM, YM) was significantly dependent on skeletal sites. The radiation exposure was significantly reduced (P<.05, t test) to organs at risk (OARs) in RM and YM irradiation compared with standard total marrow irradiation (TMI). Conclusions: Whole-body DECT offers a new imaging technique to visualize and measure skeletal-wide marrow composition. The DECT-based treatment planning offers volumetric and site-specific precise radiation dosimetry of RM and YM, which varies with aging. Our proposed method could be used as a functional compartment of TMI for further targeted radiation to specific bone marrow environment, dose escalation, reduction of doses to OARs, or a combination of these factors.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Molecular-Scale Structure of Electrode–Electrolyte Interfaces: The Case of Platinum in Aqueous Sulfuric Acid

Knowledge of the molecular composition and electronic structure of electrified solid-liquid interfaces is key to understanding elemental processes in heterogeneous reactions. Using X-ray absorption spectroscopy in the interface-sensitive electron yield mode (EY-XAS), first-principles electronic structure calculations, and multiscale simulations, we determined the chemical composition of the interfacial region of a polycrystalline platinum electrode in contact with aqueous sulfuric acid solution at potentials between the hydrogen and oxygen evolution reactions. We found that between 0.7 and 1.3 V vs Ag/AgCl the electrical double layer (EDL) region comprises adsorbed sulfate ions with hydrated hydronium ions in the next layer. No evidence was found for bisulfate or Pt-O/Pt-OH species, which have very distinctive spectral signatures. In addition to resolving the long-standing issue of the EDL structure, our work establishes interface- and element-sensitive EY-XAS as a powerful spectroscopic tool for studying condensed phase, buried solid-liquid interfaces relevant to various electrochemical processes and devices.

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

Integrating Experiments, Simulations, and Artificial Intelligence to Accelerate the Discovery of High-Performance Green Composites

The imperative for incorporating greener materials into the aerospace industry necessitates addressing significant challenges associated with the microstructural variability exhibited by recycled and sustainable feedstocks. In this study, we propose an integrated methodology that combines experimental investigations, finite element analysis, and artificial intelligence to develop sustainable composites with consistent properties. Our approach utilizes a pipeline comprising an automated mechanical tester, a finite element method simulator, and a convolutional neural network predictor to identify and optimize fabrication parameters for achieving desired mechanical characteristics in composites. By employing a nested-loop pipeline, our methodology improves sample efficiency, accuracy, and effectively bridges the gap between simulations and real-world performance. This unique methodology offers a promising avenue for facilitating the adoption of aerospace-appropriate green composites.

Athanasiou, Christos↗
DOE OSTI2022

Effect of injected flux and current temporal phasing on self-organization in the HIT-SI3 experiment

The HIT-SI3 device at the University of Washington uses three oscillating inductive helicity injectors to form and sustain spheromak plasma equilibria. By adjusting the temporal phase of the injector waveforms with respect to each other, the toroidal spectrum of the imposed perturbations can be controlled. Using a recently implemented GPU-based control system, the available mode spectra were explored experimentally by scanning the space of relative injector phasing. In this space, significant variation in the toroidal mode spectrum ($n$ = 1, 2, 3) of the perturbations was observed. Additionally, variation in characteristics of driven equilibria was also observed, including a ≈ $30$% range in toroidal current gain ($I$ $Φ$ / $I$ $Inj$ ). Experimental results are compared with both a composite-equilibria and nonlinear dynamic model, including extended MHD simulations using the NIMROD code and composite Taylor state equilibria computed using the PSI-Tet code. In conclusion, qualitative agreement is seen with the nonlinear models, but not with composite-equilibria models, suggesting the use of nonlinear models to better capture observed plasma dynamics and provide predictive use for future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Simulation of GaN-based light emitting diodes incorporating composition fluctuation effects

III-Nitride light emitting diodes (LEDs) are widely used in a range of high efficiency lighting and display applications, which has enabled significant energy savings in the last decade. Despite the wide application of GaN LEDs, transport mechanisms across InGaN/GaN heterostructures in these devices are not well explained. Fixed polarization sheet charges at InGaN/GaN interfaces lead to large interface dipole charges, which create large potential barriers to overcome. One-dimensional models for transport across such heterostructures predict turn-on voltages that are significantly higher than that found in real devices. As a result, conventional models for transport cannot predict the performance of new designs such as for longer wavelength LEDs or for multi-quantum well LEDs. In this work, we show that incorporating low and high indium compositions within quantum wells at the submicrometer scale can provide an accurate prediction of the characteristics of GaN/InGaN light emitting diodes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hanford Site Composite Analysis: Comparison of One- and Three-Dimensional Simulation of Vadose Zone Transport and Transfer to Groundwater for Selected Waste Sites

The purpose of this document is to compare 1D and 3D technetium-99 (Tc-99) VZ transport and transfer rates to groundwater for five selected waste sites (two tanks, two cribs, and one trench) to demonstrate the need to consider 3D flow and transport mechanisms and commingling of contaminant plumes originating from adjacent waste sites. The waste sites selected for the comparison evaluation are the 241-A-105 Tank in the A Farms Area model, the 216-B-18 Crib and the 216-B-25 Trench in the BC Cribs and Trenches model, the 216-B-49 Crib in the B Complex model, and the 241-SX-115 Tank in the S Farms Area model. The selected waste sites all represent different disposal or leak conditions, with and without potential impacts due to release-fluid commingling, occurring at the Hanford Site Central Plateau.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Multiscale Thermomechanical Damage Model with Internal State Variables for Ceramic Matrix Composites

A length scale-dependent matrix damage model has been developed to simulate the response of ceramic matrix composites (CMCs). This model captures damage initiation and propagation in the brittle matrix material by employing internal state variable (ISV) theory within a multiscale modeling framework to obtain damaged matrix stress-strain constitutive relationships at each length scale. Material degradation due to matrix cracking is captured by a damage variable determined using fracture mechanics and the self-consistent scheme. An additional state variable is introduced to capture the nucleation and growth of matrix porosity, a key mechanism contributing to matrix nonlinearity. Porosity occurs as a result of material diffusion around grain boundaries and the growth of the porosity state variable is related to the material entropy dissipation and the volumetric strain. The nonlinear predictive capabilities of the material model are demonstrated for monolithic silicon carbide, unidirectional (UD) carbon fiber/silicon carbide matrix (C/SiC) CMC, and five-harness satin (5HS) woven C/SiC CMC.

Skinner, Travis D.↗
DOE OSTI2023

Enhancing Composite Toughness Through Hierarchical Interphase Formation

High strength and ductility are highly desired in fiber-reinforced composites, yet achieving both simultaneously remains elusive. A hierarchical architecture is developed utilizing high aspect ratio chemically transformable thermoplastic nanofibers that form covalent bonding with the matrix to toughen the fiber-matrix interphase. The nanoscale fibers are electrospun on the micrometer-scale reinforcing carbon fiber, creating a physically intertwined, randomly oriented scaffold. Unlike conventional covalent bonding of matrix molecules with reinforcing fibers, here, the nanofiber scaffold is utilized - interacting non-covalently with core fiber but bridging covalently with polymer matrix - to create a high volume fraction of immobilized matrix or interphase around core reinforcing elements. This mechanism enables efficient fiber-matrix stress transfer and enhances composite toughness. Molecular dynamics simulation reveals enhancement of the fiber-matrix adhesion facilitated by nanofiber-aided hierarchical bonding with the matrix. The elastic modulus contours of interphase regions obtained from atomic force microscopy clearly indicate the formation of stiffer interphase. These nanoengineered composites exhibit a ≈60% and ≈100% improved in-plane shear strength and toughness, respectively. This approach opens a new avenue for manufacturing toughened high-performance composites.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Partial molar properties from molecular simulation using multiple linear regression

Partial molar volumes, energies, and enthalpies can be computed from NpT-Gibbs ensemble simulations through a post-processing procedure that leverages fluctuations in composition, total volume, and total energy of a simulation box. By recording the instantaneous box volumes V and instantaneous number of molecules N i of each of n species for M frames, a large M ×n matrix N is constructed, as well as the M × 1 vector V. The 1 × n vector of partial molar volumes V¯ may then be solved using N • V¯=V. A similar construction permits calculation of partial molar energies using M instantaneous measurements of the total energy of the simulation box, and N • U¯=U. Partial molar enthalpies may be derived from U¯, V¯, and pressure p. These properties may be used to calculate enthalpy and entropy of transfer (absorption, extraction, and adsorption) for species in complex mixtures. The method is demonstrated on three systems in the NpT-Gibbs ensemble: a highly compressible natural gas condensate of methane, n-butane, and n-decane, the liquid-phase adsorption of 1,5-pentanediol and ethanol onto the MFI zeolite, and a relatively incompressible mixture of ethanol, n-dodecane, and water at liquid-liquid equilibrium. Property predictions are compared to those from numerical differentiation of simulation data sequentially changing the composition and from equations of state. Here, the method can also be extended to reaction equilibria in a closed system and is applied to a reactive first-principles Monte Carlo simulation of compressed nitrogen/oxygen.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

A robust alloy design (RAD) strategy for next-generation (IV) nuclear fission reactors

Next-generation nuclear reactors demand structural materials capable of withstanding extreme conditions, including high temperatures, intense neutron flux, and corrosive environments. Multi-Principal Element Alloys (MPEAs) have emerged as promising candidates due to their exceptional radiation tolerance, thermal stability, and compositional flexibility. This study introduces a versatile and customizable Robust Alloy Design (RAD) strategy for systematically designing MPEAs for GEN-IV reactor fuel cladding. The RAD framework integrates nuclear-relevant selection criteria, empirical parameter assessments, and high-throughput CALPHAD simulations to efficiently narrow compositional space and identify stable alloys. A unified RAD score developed for the first time, combines key performance metrics, including fuel-clad chemical interaction (FCCI), neutron absorption cross-section (NAC), valence electron configuration (VEC), and melting point factor (MPF), into a flexible ranking system adaptable to reactor-specific priorities. Among 724 candidates, V555(5Al–5Cr–5Fe–85V) emerged as the top alloy, validated experimentally with a homogeneous single-phase BCC microstructure and superior mechanical properties (nano-indentation: 3.389 ± 0.258 GPa; Vickers hardness: 240 ± 6.7 HV), significantly outperforming Zircaloy-4 and V-4Cr-4Ti. Importantly, the RAD strategy is not limited to nuclear applications; its customizable weighting system enables scalability to other extreme environments. This adaptability positions RAD strategy as a versatile tool for advanced materials design across multiple industries.

Alloy design↗
DOE OSTI2024

Expanding the Design Space of Polymer–Metal Organic Framework (MOF) Gels by Understanding Polymer–MOF Interactions

The fabrication of polymer-MOF composite gels holds great potential to provide emergent properties for drug delivery, environmental remediation, and catalysis. To leverage the full potential of these composites, we investigated how the presence and chemistry of polymers impact MOF formation within the composites and, in turn, how MOFs impact polymer gelation. We show that polymers with a high density of strongly metal-binding carboxylic acids inhibit MOF formation; however, reducing the density of carboxylic acids or substituting them with weaker metal-binding hydroxyl groups permits both MOF formation and gelation within composites. Preparing composites with poly(ethylene glycol) (PEG), which does not bind MOF zirconium (Zr)-oxo clusters, and observing gelation suggests that MOFs can entrap polymer chains to create cross-links in addition to cross-linking them through polymer-Zr-oxo interactions. Both simulations and experiments show composite hydrogels formed with poly(vinyl alcohol) (PVA) to be more stable than those made with PEG, which can reptate through MOF pores upon heating. We demonstrate the generalizability of this composite formation process across different Zr-based MOFs (UiO-66, NU-901, UiO-67, and MOF-525) and by spin-coating gels into conformable films. PVA-UiO-66 composite hydrogels demonstrated high sorption and sustained release of methylene blue relative to the polymer alone (3× loading, 28× slower release), and PVA-MOF-525 composite hydrogels capably sorb the therapeutic peptide Angiotensin 1–7. By understanding the influence of polymer-MOF interactions on the structure and properties of composite gels, this work informs and expands the design space of this emerging class of materials.

36 MATERIALS SCIENCE↗