Search NASA⌕ Search

SEARCH · Search NASA

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

SU-F-T-178: Optimized Design of a Diamond Detector Specifically Dedicated to the Dose Distribution Measurements in Clinical Proton Pencil Beams

Purpose: In proton-therapy, pencil beam scanning (PBS) dosimetry presents a real challenge due to the small size of the beam (about 3 to 8 mm in FWHM), the pulsed high dose rate (up to 100 Gy/s) and the proton energy variation (about 30 MeV to 250 MeV). In the framework of French INSERM DEDIPRO project, a specifically dedicated single crystal diamond dosimeter (SCDDo) was developed with the objective of obtaining accurate measurements of the dose distribution in PBS modality. Methods: Monte Carlo simulations with MCNPX were performed. A small proton beam of 5 mm in FWHM was simulated as well as diamond devices with various size, thickness and holder composition. The calculated doses-to-diamond were compared with the doses-to-water in order to reduce the perturbation effects. Monte-Carlo simulations lead to an optimized SCDDo design for small proton beams dosimetry. Following the optimized design, SCDDos were mounted in water-equivalent holders with electrical connection adapted to standard electrometer. First, SCDDos performances (stability, repeatability, signal-to-background ratio…) were evaluated with conventional photon beams. Then, characterizations (dose linearity, dose rate dependence…) with wide proton beams were performed at proton-therapy center (IC-CPO) from Curie Institute (France) with the passive proton delivery technique, in order to confirm dosimetric requirements. Finally, depth-dose distributions were measured in a water tank, for native and modulated Bragg Peaks with the collimator of 12 cm, and compared to a commercial PPC05 parallel-plate ionization chamber reference detector. Lateral-dose profiles were also measured with the collimator of 5 mm, and compared to a commercial SFD diode. Results: The results show that SCDDo design does not disturb the dose distributions. Conclusion: The experimental dose distributions with the SCDDo are in good agreement with the commercial detectors and no energy dependence was observed with this device configuration.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Formation of helices with controllable chirality in gel-fiber composites

While microscale helices with specified chirality are pervasive in biological systems, driving purely synthetic materials to self-organize into such useful structures remains a significant challenge. Through theory and simulations, we model the behavior of initially flat ribbons of gel-fiber composites and show that these materials self-organize into three-dimensional helices with the application of heat. We specifically focus on thermo-responsive gels, which shrink when heated to a point near the lower critical solubility temperature (LCST). Within the composite, regions of the LCST gel that lie far from the fibers can readily shrink in response to the increased temperature; however, near the fibers the network is inhibited from undergoing the heat-induced collapse. This competition between the constrained and the unconstrained regions of the heated sample plays a vital role in the structural evolution of the material. Additionally, we find that this dynamic process can be controlled through the careful placement of the fibers on the outer surface of the gel. We specifically identify fiber arrangements that lead to the formation of helical structures with controlled chirality. Moreover, we isolate scenarios where constraining the movement of one or both the free ends of the sample promotes and stabilizes the formation of helical structures with specified handedness. Such structurally tailored composites are useful for creating mechanically robust actuators, and “appendages” for soft robots that can controllably curl and uncurl with variations in temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Composition Measurements of the HFG1 Glasses

This report provides results from the analyses of glass compositions for the High Fluoride Glasses-1, a series of simulated nuclear waste glasses fabricated at the Pacific Northwest National Laboratory. The series included the quenched version of the glasses. These data will be used to validate or identify areas of potential characterization improvements in the current glass property/composition models. Chemical analyses were performed on a representative sample of each of the quenched glasses to allow for comparisons with the targeted compositions. The relative differences between the targeted and measured concentrations of F, K 2 0, and Li 2 O for some of the glasses were greater than 10%. Overall, there were no indications of errors in batching of the simulated waste glasses. These results can be used in further characterization of this series of glasses, including the normalization of Product Consistency Test results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Study of the Microstructure of the Aluminum-Based Composite Material with the Addition of Carbon Nanotubes after Spark Plasma Sintering

Electron microscopy is used to study samples of an aluminum matrix composite material with multiwalled carbon nanotubes (MWCNTs). The features of microstructure changes occurring during the preparation of a composite in a spark plasma sintering (SPS) setup are identified. The results of the simulation of the SPS process are presented taking into account the high electro- and heat-conducting properties of MWCNTs, which qualitatively explain the differences in the sintering processes of pure aluminum and composite samples.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

The Influence of Volcanic Aerosol Meridional Structure on Monsoon Responses over the Last Millennium

Monsoon responses to eruptions over the last millennium (LM) are examined in an ensemble of climate simulations as a function of eruption hemisphere. In this work, a composite analysis reveals a particularly strong sensitivity of monsoon rainfall in the year following Northern Hemisphere (NH) extratropical eruptions. Additional analysis focusing on the 18th century eruption of Mt. Laki and idealized simulations representing an analogue Southern Hemisphere eruption (SH-Laki) reveal monsoon responses that are approximately symmetric across hemispheres, despite exhibiting asymmetries in other aspects of the climate response. We conclude that 1) latitudinally mirrored eruptions result in approximately symmetric monsoon responses, 2) disproportionate weakening (strengthening) of NH (SH) monsoons by NH eruptions over the LM resulted in part from their relatively high latitudes, and 3) uncertainty in eruption latitude fundamentally limits our ability to accurately simulate associated monsoon and tropical precipitation responses in nature.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Effect of toolpath in large-format additive manufacturing with bio-derived composites

There has been growing interest in integrating bio-derived composites into Large-format additive manufacturing (LFAM) feedstocks to reduce the use of petroleum-derived materials and reduce the overall carbon footprint of LFAM. However, these materials present unique challenges during manufacturing due to their variability, which can lead to unintended deformations and failures attributable to suboptimal process conditions. While numerical modelling has been extensively employed to simulate numerous manufacturing processes, its application in LFAM with bio-derived composites remains limited. This study addresses this gap by systematically developing a numerical model to simulate the LFAM process using bio-based materials, specifically wood fiber-reinforced polylactic acid (PLA/WF). Experimental investigations were conducted to characterise the thermal and mechanical properties of additively manufactured PLA/WF specimens. Numerical simulations were performed to predict temperature profiles and deformations during LFAM. The effect of varying infill patterns, internal structures, and tool paths on the temperature distribution and deformation of printed parts was explored using the developed model. This article aims to advance the utilisation of bio-derived composites in LFAM systems and provide a comprehensive understanding of the LFAM process. The findings offer valuable insights for optimising process parameters and enhancing the performance of LFAM with bio-based composites.

Large-format additive manufacturing↗
DOE OSTI2017

Characterizing Organic Aerosol Processes and Climatically Relevant Properties via Advanced and Integrated Analyses of Aerosol Mass Spectrometry Datasets from DOE Campaigns and ACRF Measurements. Final report for DE-SC0007178

Organic aerosols (OA) are an important but poorly characterized component of the earth’s climate system. Enormous complexities commonly associated with OA composition and life cycle processes have significantly complicated the simulation and quantification of aerosol effects. To unravel these complexities and improve understanding of the properties, sources, formation, evolution processes, and radiative properties of atmospheric OA, we propose to perform advanced and integrated analyses of multiple DOE aerosol mass spectrometry datasets, including two high-resolution time-of-flight aerosol mass spectrometer (HR-AMS) datasets from intensive field campaigns on the aerosol life cycle and the Aerosol Chemical Speciation Monitor (ACSM) datasets from long-term routine measurement programs at ACRF sites. In this project, we will focus on 1) characterizing the chemical (i.e., composition, organic elemental ratios), physical (i.e., size distribution and volatility), and radiative (i.e., sub- and super-saturated growth) properties of organic aerosols, 2) examining the correlations of these properties with different source and process regimes (e.g., primary, secondary, urban, biogenic, biomass burning, marine, or mixtures), 3) quantifying the evolutions of these properties as a function of photochemical processing, 4) identifying and characterizing special cases for important processes such as SOA formation and new particle formation and growth, and 5) correlating size-resolved aerosol chemistry with measurements of radiative properties of aerosols to determine the climatically relevant properties of OA and characterize the relationship between these properties and processes of atmospheric aerosol organics. Our primary goal is to improve a process-level understanding of the life cycle of organic aerosols in the Earth’s atmosphere. We will also aim at bridging between observations and models via synthesizing and translating the results and insights generated from this research into data products and formulations that may be directly used to inform, improve, and evaluate regional and global models. In addition, we will continue our current very active collaborations with several modeling groups to enhance the use and interpretation of our data products. Overall, this research will contribute new data to improve quantification of the aerosol’s effects on climate and thus the achievement of ASR’s science goal of – “improving the fidelity and predictive capability of global climate models”.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Proof-of-Concept Study for Uncertainty Quantification and Sensitivity Analysis using the BRL Shaped-Charge Example

These are the slides for a graduate presentation at Mississippi State University. It covers the following: the BRL Shaped-Charge Geometry in PAGOSA, mesh refinement study, surrogate modeling using a radial basis function network (RBFN), ruling out parameters using sensitivity analysis (equation of state study), uncertainty quantification (UQ) methodology, and sensitivity analysis (SA) methodology. In summary, a mesh convergence study was used to ensure that solutions were numerically stable by comparing PDV data between simulations. A Design of Experiments (DOE) method was used to reduce the simulation space to study the effects of the Jones-Wilkins-Lee (JWL) Parameters for the Composition B main charge. Uncertainty was quantified by computing the 95% data range about the median of simulation output using a brute force Monte Carlo (MC) random sampling method. Parameter sensitivities were quantified using the Fourier Amplitude Sensitivity Test (FAST) spectral analysis method where it was determined that detonation velocity, initial density, C1, and B1 controlled jet tip velocity.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2013

Electrical conductivity in oxygen-deficient phases of transition metal oxides from first-principles calculations.

Density-functional theory calculations, ab-initio molecular dynamics, and the Kubo-Greenwood formula are applied to predict electrical conductivity in Ta2Ox (0 x 5) as a function of composition, phase, and temperature, where additional focus is given to various oxidation states of the O monovacancy (VOn; n=0,1+,2+). Our calculations of DC conductivity at 300K agree well with experimental measurements taken on Ta2Ox thin films and bulk Ta2O5 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 Ta2O5 electronic structure provide further theoretical basis to substantiate VO0 as a donor dopant in Ta2O5 and other metal oxides. Furthermore, this dopant-like behavior appears specific to neutral VO cases in both Ta2O5 and TiO2 and was not observed in other oxidation states. This suggests that reduction and oxidation reactions may effectively act as donor activation and deactivation mechanisms, respectively, for VO0 in transition metal oxides.

Bondi, Robert James↗
DOE OSTI2017

Numerical Simulation with Experimental Validation of the Draping Behavior of Woven Fabrics

Woven fabric composites are extensively used in molding complex geometrical shapes due to their high conformability compared to other fabrics. Preforming is an important step in the overall process. In this step, the two-dimensional fabric is draped to become the three-dimensional shape of the part prior to resin injection. During preforming, the orientation of the tows may change significantly compared to the initial orientations. Accurate prediction of the tow orientations after molding is important for evaluating the structural performance of the final part. This paper investigates the fiber angle changes for carbon fiber woven fabrics during draping over a truncated pyramid tool designed and fabricated at the General Motors Research Labs. This aspect of study is a subset of the broad study conducted under the purview of a Department of Energy project funded to GM in developing state of the art computational tools for integrated manufacturing and structural performance prediction of carbon fiber composites. Fabric bending, picture frame testing, and bias-extension evaluations were carried out to determine the material parameters for these fabrics. The PAM-FORM computer program was used to model the draping behavior of these fabrics. Following deformation, fiber angle changes at different locations on the truncated pyramid were measured experimentally. The predicted angles matched the experimental results well as measured along the centerline and at several different locations on the deformed fabric. Details of the test methods used as well as the numerical results with various simulation parameters will be provided.

42 ENGINEERING↗
DOE OSTI2016

Simulation of spatial distribution of absorbed laser energy in spherical microcapsules

Specific features of optical field distribution in composite spherical particles consisting of a liquid core and nanocomposite absorbing shell are theoretically studied at different wavelengths of incident radiation. Using the numerical simulation it is shown that the thickness of the shell of the spherical microcapsule particle and its intrinsic absorption coefficient determine the character of the spatial distribution and the absorbed power. The variation of these parameters allows one to change the spatial position of efficient volume absorption regions and peak absorption values. This provides favourable conditions for opening the shells in appropriate spatial zones to release the contents of the microcapsules. (interaction of laser radiation with matter)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Chemical characterization of biogenic secondary organic aerosol generated from plant emissions under baseline and stressed conditions: inter- and intra-species variability for six coniferous species

The largest global source of secondary organic aerosol (SOA) in the atmosphere is derived from the oxidation of biogenic emissions. Plant stressors associated with a changing environment can alter both the quantity and composition of the compounds that are emitted. Alterations to the biogenic volatile organic compound (BVOC) profile could impact the characteristics of the SOA formed from those emissions. This study investigated the impacts of one global change stressor, increased herbivory, on the composition of SOA derived from real plant emissions. Herbivory was simulated via application of methyl jasmonate (MeJA), a proxy compound. Experiments were repeated under pre- and post-treatment conditions for six different coniferous plant types. Volatile organic compounds (VOCs) emitted from the plants were oxidized to form SOA via dark ozone-initiated chemistry. The SOA chemical composition was measured using a Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-AMS). The aerosol mass spectra of pre-treatment biogenic SOA from all plant types tended to be similar with correlations usually greater than or equal to 0.90. The presence of a stressor produced characteristic differences in the SOA mass spectra. Specifically, the following m/z were identified as a possible biogenic stress AMS marker with the corresponding HR ion(s) shown in parentheses: m/z 31 (CH 3 O + ), m/z 58 (C 2 H 2 O 2 + , C 3 H 6 O + ), m/z 29 (C 2 H 5 + ), m/z 57 (C 3 H 5 O + ), m/z 59 (C 2 H 3 O 2 + , C 3 H 7 O + ), m/z 71 (C 3 H 3 O 2 + , C 4 H 7 O + ), and m/z 83 (C 5 H 7 O + ). The first aerosol mass spectrum of SOA generated from the oxidation of the plant stress hormone, MeJA, is also presented. Elemental analysis results demonstrated an O : C range of baseline biogenic SOA between 0.3 and 0.47. The O : C of standard MeJA SOA was 0.52. Results presented here could be used to help identify a biogenic plant stress marker in ambient data sets collected in forest environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Photo current generation in RGO - CdS nanorod thin film device

Herein, we report the synthesis and characterization of reduced graphene oxide (RGO) - cadmium sulfide (CdS) nanocomposite materials. The reduction of GO, formation of CdS and decoration of CdS onto RGO sheets were done in a one- pot solvothermal process. We have observed that the PL intensity for CdS nanorods remarkably quenched after the attachment of RGO, which established the photo induced charge transformation from the CdS nanorod to RGO sheets through the RGO-CdS interface. The optoelectronic transport properties of our fabricated large area thin film device exhibits excellent photo induced charge generation under simulated solar light illumination. The photo sensitivity of the device increases linearly with the increase of illuminated light intensity. The RGO-CdS composite exhibits enhance photocatalytic dye degradation efficiency in compare to control CdS under simulated solar light illumination.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Improving hole injection and carrier distribution in InGaN light-emitting diodes by removing the electron blocking layer and including a unique last quantum barrier

The effects of removing the AlGaN electron blocking layer (EBL), and using a last quantum barrier (LQB) with a unique design in conventional blue InGaN light-emitting diodes (LEDs), were investigated through simulations. Compared with the conventional LED design that contained a GaN LQB and an AlGaN EBL, the LED that contained an AlGaN LQB with a graded-composition and no EBL exhibited enhanced optical performance and less efficiency droop. This effect was caused by an enhanced electron confinement and hole injection efficiency. Furthermore, when the AlGaN LQB was replaced with a triangular graded-composition, the performance improved further and the efficiency droop was lowered. The simulation results indicated that the enhanced hole injection efficiency and uniform distribution of carriers observed in the quantum wells were caused by the smoothing and thinning of the potential barrier for the holes. This allowed a greater number of holes to tunnel into the quantum wells from the p-type regions in the proposed LED structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Development of a Laser Ultrasonics-based Approach for Rapid Screening of High Entropy Alloys

This project utilized a laser ultrasonic technique to systematically study temperature-induced evolution of material properties in a set of interrelated binary alloys and a high entropy alloy (HEA) fabricated using arc-melting and spark plasma sintering processes. This technique involved the use of a nanosecond duration, high-intensity pulsed laser to thermo-elastically generate ultrasonic waves that propagate in the bulk of the metal alloy. Sub-nanometer-scale displacements associated with the propagating bulk ultrasonic waves were detected along the epicenter on the opposite surface of the sample using a 1 GHz bandwidth photorefractive interferometer. Phase transformations and microstructural changes were inferred from the temperature-dependent trends in the bulk acoustic velocities and features in the ultrasonic epicentral waveforms measured in the binary alloys. These inferences were then correlated with electron/optical microscopy observations and predictions using calculations of phase diagrams (CALPHAD). The results showed that the laser-generated ultrasonic pulses were strongly influenced by changes in material microstructure and could accurately track thermally driven phase transformations and detect the presence of microscale heterogeneities (grain boundaries, dendritic structures, etc.) in the set of binary alloy samples. The measurement approach was then applied to a quinary HEA sample for estimating phase transition temperature and determining microstructural heterogeneity. The rapid, non-contact and non-destructive ultrasonic testing approach demonstrated here is amenable to high throughput combinatorial investigations that can be applied to graded composition HEAs produced using advanced manufacturing methods. When paired with atomistic simulations and CALPHAD modeling, this approach can overcome the bottlenecks faced by current material characterization methods in efficiently screening the vast discovery space of HEAs that spans over a hundred million unique quinary alloy compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Interpreting plasmonic response of epitaxial Ag/Si(100) island ensembles

Associating features in the experimentally measured optical response of epitaxial Ag islands grown on Si(100) with the localized surface plasmon resonances (LSPRs) hosted by the Ag islands is challenging due to the variation of the Si dielectric function over the energy range under consideration. However, it is possible to conclusively identify features in the experimental spectra with LSPR modes oscillating both parallel and perpendicular to the epitaxial interface by simulating the optical response. The Abeles matrix method is used to describe the composite layered system and the Ag islands are modeled using the thin island film model developed by Bedeaux and Vlieger. By incorporating island morphology parameters determined by quantitative analysis of electron micrographs, the simulation faithfully reproduces the main features of the experimental spectra. Individually zeroing the dipoles associated with the LSPR modes enables conclusive identification of their contribution to the optical response of the composite system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Predictive Engineering Tools for Injection-Molded Long-Carbon-Fiber Thermoplastic Composites. Topical Report

This project aimed to integrate, optimize, and validate the fiber orientation and length distribution models previously developed and implemented in the Autodesk® Simulation Moldflow® Insight (ASMI) software package for injection-molded long-carbon-fiber (LCF) thermoplastic composite structures. The project was organized into two phases. Phase 1 demonstrated the ability of the advanced ASMI package to predict fiber orientation and length distributions in LCF/polypropylene (PP) and LCF/polyamide-6, 6 (PA66) plaques within 15% of experimental results. Phase 2 validated the advanced ASMI package by predicting fiber orientation and length distributions within 15% of experimental results for a complex three-dimensional (3D) Toyota automotive part injection-molded from LCF/PP and LCF/PA66 materials. Work under Phase 2 also included estimate of weight savings and cost impacts for a vehicle system using ASMI and structural analyses of the complex part. The present report summarizes the completion of Phases 1 and 2 work activities and accomplishments achieved by the team comprising Pacific Northwest National Laboratory (PNNL); Purdue University (Purdue); Virginia Polytechnic Institute and State University (Virginia Tech); Autodesk, Inc. (Autodesk); PlastiComp, Inc. (PlastiComp); Toyota Research Institute North America (Toyota); Magna Exteriors and Interiors Corp. (Magna); and University of Illinois. Figure 1 illustrates the technical approach adopted in this project that progressed from compounding LCF/PP and LCF/PA66 materials, to process model improvement and implementation, to molding and modeling LCF/PP and LCF/PA66 plaques. The lessons learned from the plaque study and the successful validation of improved process models for fiber orientation and length distributions for these plaques enabled the project to go to Phase 2 to mold, model, and optimize the 3D complex part.

42 ENGINEERING↗
DOE OSTI2025

Dynamics and lipid membrane coupling of the RAS-RAF complex revealed via multiscale simulations

To gain molecular and mechanistic insights into initiation of the RAS-RAF signaling cascade, we developed and used a combination of multiscale simulation and experimental approaches. The influence and impact of the membrane on RAS and RAF proteins is a factor we are just beginning to understand and appreciate in more detail. Molecular simulation is an ideal methodology to further study this complicated relationship between the membrane and associated proteins. Our previous work using Multiscale Machine-learned Modeling Infrastructure investigated different lipid compositions solely around the KRAS4b protein and the interplay between protein behavior and these membrane environments. Multiscale Machine-learned Modeling Infrastructure uses machine learning to couple adjacent simulation scales and has been efficiently scaled across some of the world’s largest high-performance computers. Recently, we have expanded this multiresolution framework to include the all-atom simulation scale and to incorporate the RAF RBDCRD domains. Here, we present the overall analysis results from this new simulation campaign comprising a mixture of RAS and RAF RBDCRD proteins. Approximately 35,000 coarse-grained and 10,000 all-atom molecular dynamics simulations were completed, sampled from a variety of protein/lipid composition configurations that were generated from a micron-scale continuum simulation containing hundreds of copies of the proteins. Our studies suggest that orientations of the RAS-RBDCRD complex on the membrane occupy distinct configurational states, and the spatial patterns of lipid arrangements around these different protein states are unique to each state. The extent and size of lipid “fingerprints” imposed on the membrane by the RAS-RBDCRD protein complex are significantly larger than observed for just the RAS protein on its own. These protein complexes strongly associate, but we do not observe statistically significant preferred protein-protein orientations. These observations indicate that spatial colocalization of RAS-RBDCRD proteins in the same vicinity may be assisted by specific membrane environments, acting to increase the probability of signaling complex formation.

Carpenter, Timothy S. [Lawrence Livermore National↗