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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Supramolecular bending and twisting in the hierarchical self-assembly of monodisperse mesogenic oligomers

Understanding how different forms of supramolecular curvature arise during assembly is crucial to designing and tuning the microstructure of hierarchically self-assembled materials. Here, we show that in crystalline phases of mesogenic oligomers, the oligomer length is a critical parameter that determines the type of curvature (Gaussian or cylindrical) exhibited by the self-assembled structures. We use iterative exponential growth to synthesize monodisperse mesogenic oligomers ranging from dimer to octamer. By analyzing their phase behavior and microstructure, we elucidate how length-dependent thermodynamic and kinetic effects tune their hierarchical degree of ordering. The oligomers’ length-dependent crystalline order drives the formation of scrolled sheets in shorter oligomers and twisted ribbons in longer oligomers. These studies highlight how oligomer length interplays with mesogen geometry and crystalline packing to drive self-assembly, introducing oligomer length as a powerful design parameter toward tailored applications of mesogenic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Atomic structures of low-complexity protein segments reveal kinked β sheets that assemble networks

Subcellular membraneless assemblies are a reinvigorated area of study in biology, with spirited scientific discussions on the forces between the low-complexity protein domains within these assemblies. To illuminate these forces, we determined the atomic structures of five segments from protein low-complexity domains associated with membraneless assemblies. Their common structural feature is the stacking of segments into kinked β sheets that pair into protofilaments. Unlike steric zippers of amyloid fibrils, the kinked sheets interact weakly through polar atoms and aromatic side chains. By computationally threading the human proteome on our kinked structures, we identified hundreds of low-complexity segments potentially capable of forming such interactions. Finally, these segments are found in proteins as diverse as RNA binders, nuclear pore proteins, and keratins, which are known to form networks and localize to membraneless assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Self-assembly of nanocrystals into strongly electronically coupled all-inorganic supercrystals

Colloidal nanocrystals of metals, semiconductors, and other functional materials can self-assemble into long-range ordered crystalline and quasicrystalline phases, but insulating organic surface ligands prevent the development of collective electronic states in ordered nanocrystal assemblies. We reversibly self-assembled colloidal nanocrystals of gold, platinum, nickel, lead sulfide, and lead selenide with conductive inorganic ligands into supercrystals exhibiting optical and electronic properties consistent with strong electronic coupling between the constituent nanocrystals. The phase behavior of charge-stabilized nanocrystals can be rationalized and navigated with phase diagrams computed for particles interacting through short-range attractive potentials. By finely tuning interparticle interactions, the assembly was directed either through one-step nucleation or nonclassical two-step nucleation pathways. In the latter case, the nucleation was preceded by the formation of two metastable colloidal fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Accelerating large scale de novo metagenome assembly using GPUs

Metagenomic workflows involve studying uncultured microorganisms directly from the environment. These environmental samples when processed by modern sequencing machines yield large and complex datasets that exceed the capabilities of metagenomic software. The increasing sizes and complexities of datasets make a strong case for exascale-capable metagenome assemblers. However, the underlying algorithmic motifs are not well suited for GPUs. This poses a challenge since the majority of next-generation supercomputers will rely primarily on GPUs for computation. In this paper we present the first of its kind GPU-Accelerated implementation of the local assembly approach that is an integral part of a widely used large-scale metagenome assembler, MetaHipMer. Local assembly uses algorithms that induce random memory accesses and non-deterministic workloads, which make GPU offloading a challenging task. Our GPU implementation outperforms the CPU version by about 7x and boosts the performance of MetaHipMer by 42% when running on 64 Summit nodes.

Awan, Muaaz Gul↗
DOE OSTI2021

Vibrational Sum-Frequency Generation Hyperspectral Microscopy for Molecular Self-Assembled Systems

In this review, we discuss the recent developments and applications of vibrational sum-frequency generation (VSFG) microscopy. This hyperspectral imaging technique can resolve systems without inversion symmetry, such as surfaces, interfaces and noncentrosymmetric self-assembled materials, in the spatial, temporal, and spectral domains. We discuss two common VSFG microscopy geometries: wide-field and confocal point-scanning. We then introduce the principle of VSFG and the relationships between hyperspectral imaging with traditional spectroscopy, microscopy, and time-resolved measurements. We further highlight crucial applications of VSFG microscopy in self-assembled monolayers, cellulose in plants, collagen fibers, and lattice self-assembled biomimetic materials. In these systems, VSFG microscopy reveals relationships between physical properties that would otherwise be hidden without being spectrally, spatially, and temporally resolved. Lastly, we discuss the recent development of ultrafast transient VSFG microscopy, which can spatially measure the ultrafast vibrational dynamics of self-assembled materials. The review ends with an outlook on the technical challenges of and scientific potential for VSFG microscopy.

Chemistry↗
DOE OSTI2023

Reverse engineering environmental metatranscriptomes clarifies best practices for eukaryotic assembly

Abstract Background Diverse communities of microbial eukaryotes in the global ocean provide a variety of essential ecosystem services, from primary production and carbon flow through trophic transfer to cooperation via symbioses. Increasingly, these communities are being understood through the lens of omics tools, which enable high-throughput processing of diverse communities. Metatranscriptomics offers an understanding of near real-time gene expression in microbial eukaryotic communities, providing a window into community metabolic activity. Results Here we present a workflow for eukaryotic metatranscriptome assembly, and validate the ability of the pipeline to recapitulate real and manufactured eukaryotic community-level expression data. We also include an open-source tool for simulating environmental metatranscriptomes for testing and validation purposes. We reanalyze previously published metatranscriptomic datasets using our metatranscriptome analysis approach. Conclusion We determined that a multi-assembler approach improves eukaryotic metatranscriptome assembly based on recapitulated taxonomic and functional annotations from an in-silico mock community. The systematic validation of metatranscriptome assembly and annotation methods provided here is a necessary step to assess the fidelity of our community composition measurements and functional content assignments from eukaryotic metatranscriptomes.

Krinos, Arianna I. (ORCID:0000000197678392)↗
DOE OSTI2017

Extreme-Scale De Novo Genome Assembly

De novo whole genome assembly reconstructs genomic sequence from short, overlapping, and potentially erroneous DNA segments and is one of the most important computations in modern genomics. This work presents HipMER, a high-quality end-to-end de novo assembler designed for extreme scale analysis, via efficient parallelization of the Meraculous code. Genome assembly software has many components, each of which stresses different components of a computer system. This chapter explains the computational challenges involved in each step of the HipMer pipeline, the key distributed data structures, and communication costs in detail. We present performance results of assembling the human genome and the large hexaploid wheat genome on large supercomputers up to tens of thousands of cores.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Cooperative self-assembly of porphyrins and derivatives

We report there has been widespread recent interest in self-assembly and synthesis of porphyrin and its derivatives-based ordered arrays aiming to emulate natural light-harvesting processes and energy storage. However, technologies that leverage the structural advantages of individual porphyrins have not been fully realized and have been limited by available synthesis methods. This article provides general perspectives on porphyrin and derivative chemistry, and discussions on surfactant-assisted cooperative self-assembly using amphiphilic surfactants and functional porphyrins and derivatives. The cooperative self-assembly amplifies the intrinsic advantages of individual porphyrins by engineering them into well-defined one-dimensional–three-dimensional (1D–3D) nanostructures. Surfactant-assisted self-assembly of amphiphilic surfactants and porphyrins has been utilized to form well-defined “micelle-like” nanostructures. Lastly, driven by intermolecular interactions, subsequent nucleation and growth confined within these nanostructures lead to the formation of 1D–3D ordered optically and electrically active nanomaterials with structure and function on multiple length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Design of a shipping fixture for a compact cryomodule hermetic assembly

In support of the development of a conduction-cooled 915MHz superconducting radio frequency (SRF) cryomodule, this study highlights the design of a shipping fixture for transporting the hermetic assembly 4500 km from Jefferson Lab to General Atomics in San Diego, California. The hermetic assembly consists of a 2-cell 915 MHz SRF cavity, a coaxial fundamental power coupler and warm-to-cold transition beam tubes. The two-part shipping assembly consists of an inner frame, providing direct mounting of the components, and an outer frame mounted to the ground transport vehicle. The inner frame is then connected to the outer frame by way of wire-rope isolators. Accelerometer data from ground transportation of previous projects at Jefferson Lab provides the baseline for the expected frequency and magnitude of vibrational and shock events during transit. Modal analyses were carried out in ANSYS on the inner frame assembly and critical components to identify an appropriate wire-rope isolator configuration such that peak loads are mitigated and the incurred frequencies do not correspond with the fundamental modes of the structures.

Accelerator Physics↗
DOE OSTI2018

Long Range van der Waals - London Dispersion Interactions For Biomolecular and Inorganic Nanoscale Assembly

This was a collaborative project including the research of UMass (PI Adrian Parsegian) and his collaborators at University of Missouri-Kansas City (Ching). Long range interactions (LRIs) play a critical role in the formation of mesoscale self-assemblies. A thorough understanding of LRIs (including van der Waals, electrostatic and polar interactions) in inorganic and organic systems facilitates the design and construction of novel heterogeneous assemblies. Through this project, we have enhanced the understanding of LRIs in a few aspects: 1. We investigated the electronic structures and full spectral optical properties of inorganic systems AlPO4 and SiC, and analyzed the van der Waals interactions of these systems; 2. Fully retarded solutions to the Lifshitz formulations (which is used to calculate Hamaker coefficients of van der Waals interaction) for a range of new system geometries have been implemented into open-source program Gecko Hamaker, making it possible to evaluate the van der Waals interaction of complex optically and morphologically anisotropic objects such as collagen, DNA and single-walled carbon nanotubes; 3. The electronic structure and LRIs in typical biomolecular systems under various biophysical conditions were investigated comprehensively; 4. The structure-optical property relationship of some biomolecules (such as DNA oligonucleotides) were revealed. We have also demonstrated a LRI-driven energy harvesting self-assembly via experimental measurements and numerical modeling. This project lay the foundation for future development of heterogeneous self-assembly.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2018

IER-407 CED-3b Rev-1: Experiment Execution Report for the Inherently Safe Subcritical Assembly (ISSA) Subcritical Measurements

This set of benchmark subcritical multiplicity experiments was conducted at the ISSA experiment center of Lawrence Livermore National Laboratory. The purpose of these subcritical experiments, as described in the ISSA final design report, was to measure fission neutrons by collecting time-tagged data corresponding to a maximum multiplication of approximately 20. The fission source for this experiment was Materials Test Reactor (MTR)-type highly enriched uranium fuel assembly, which is composed of nineteen fuel plates. One, two, four, six and nine ISSA fuel assemblies were closely packed and loaded inside a support fixture assembly and immersed in water. Four 3 He proportional counters were placed around the fuel assemblies, and list-mode experimental data was taken. Additionally, efficiency calibration measurements with calibrated neutron sources were conducted. The LLNL developed codes BIGFIT and OSANTI RESTART will be used to evaluate the measured data and calculate the experimental multiplication.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Biomimetic Templated Self-Assembly of Light Harvesting Nanostructures. Final report

In this project we were interested in studying the self-assembly of supramolecular antenna-like structures with very specific features using block copolymers as templates. This system mimics naturally-occurring ultra-efficient light harvesting antennas found in Green Sulfur Bacteria, so-called Chlorosomes. The complex organization of these antennas, which are composed of small organic chromophores (BacterioChlorophyl C in this case) is dictated by the shape of the mesostructure as well as the internal interactions between the chromophores themselves and the polymer-chromophore interactions. With this in mind, the overall aim of this project is to find which are the design rules for creating tailored antenna–like assemblies. A desired outcome would be to use single molecules that have already been shown to be functional and incorporate them to block copolymers to obtain the desired enhanced functionality. We have come a long way into understanding how to achieve this as shown in this report, both theoretically and experimentally. Along the way, we were also interested in developing new computational techniques for studying such self-assembly processes and insights from this system that may be of help in other fields. Such has been the case and we have discovered new phases of self-assembling matter, their limits and those of active matter as well.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Functionalizing Oxide Surfaces with Molecular Assemblies

In the research funded by this research grant, a series of key areas were explored. 1. Molecular Self-Assembled p/n Junctions for Solar Fuel Generation. 2. Functionalized Chromophore Assemblies for Dye-Sensitized Photoelectrosynthesis Cells with applications based on perylene diimides for water splitting in photocathode applications and in molecularly modified quantum dots. 3. Highly conjugated supramolecular chromophores in sensitized photoanodes for water reduction and excitation dependent photocurrent switching. 4. Electropolymerized molecular assemblies for Dye Sensitized Photoelectrosynthesis Cells, in excitation-energy dependent photocurrent switching, and a stable molecular photocathode for solar-driven CO 2 reduction. 5. Electropolymerized molecular assemblies for solar CO 2 reduction and water oxidation and preparing stable surface structures by silane and click chemistry.

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

Fuel Plate Surface Temperature in a Fully-Uncovered Fuel Assembly after a Loss-of-Coolant Accident in an MTR-Type Research Reactor

A methodology and model that were developed in the 1960s for calculating the peak fuel temperature in an MTR fuel assembly in a reactor core that has been fully-uncovered in a hypothetical loss-of-coolant accident (LOCA) are revived and updated in this report. The semi-empirical one-node model is based on experiments on fuel elements for the Oak Ridge Research Reactor (ORR) and the Low Intensity Testing Reactor (LITR) that were done in the 1950s and 1960s at the Oak Ridge National Laboratory. The peak plate temperature in 18 LOCA tests in the ORR and two of 24 tests in the LITR, calculated using the model, are compared with experiments. The original model was used in LOCA analyses for the Omega West Reactor (OWR) at Los Alamos National Laboratory with HEU fuel and for three cores of the University of Virginia Reactor (UVAR) with both HEU and LEU fuels. The LOCA analyses for UVAR using this model were accepted for licensing purposes by the US Nuclear Regulatory Commission for an assembly containing 12 HEU fuel plates in 1970, an assembly containing 18 HEU fuel plates in 1984, and an assembly containing 22 LEU silicide fuel plates in 1994. The analyses done for the OWR and UVAR are repeated here and compared with data in the original reports in order to establish the validity of the model revived in this report. The model is then used in a subsequent LOCA analysis for the HEU and LEU cores of the RPI MTR-type reactor in Portugal. It can also be applied to other MTR-type reactors with designs similar to the LITR.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

An Evaluation of a Neutron Time Correlated Interrogation Method for Measurement of Fissile Content in Research Reactor Spent Fuel Assemblies

There are many research reactors worldwide that have been, or are being converted from the use of high enrichment uranium (HEU) to low enrichment uranium (LEU, < 20% enriched). The verification of fissile content and initial enrichment of the spent fuel is needed for the effective safeguards of the fuel. The advanced experimental fuel counter (AEFC) was developed for the measurement of spent fuel rods and assemblies from research reactors for safeguards verification. This measurement system contains components for active neutron interrogation, passive neutron totals counting, neutron coincidence counting, and gross gamma-ray counting. This report presents the first application of the time correlated interrogation technique for the measurement of the 235 U content in research reactor spent fuel assemblies. The technique, called time correlated induced fission (TCIF), uses a 252 Cf neutron source to irradiate the fuel assembly, and the subsequent induced fission events in the fissile material are measured by coincidence counting. The doubles rates are enhanced by having the neutron trigger events from both the 252 Cf source and the induced fission neutrons in the same time gate in the coincidence analysis. The average neutrons per fission of the 252 Cf source is 3.76 and the induced fission neutrons for 235 U is 2.44, so the number of neutrons that are produced is higher than for random neutron interrogation. This high effective neutron number increases the multiplicity counting rates and reduces the statistical error. The background coincidence counts from the 252 Cf are reduced by the water in the sample cavity and the polyethylene surrounding the 3 He detector tubes. This method of active neutron interrogation has been applied to the measurement of spent research reactor (IRT) fuel assemblies. The advanced experimental fuel counter (AEFC) was used to compare the TCIF method with the typically used AmLi neutron interrogation source that emits neutrons that are random in time. The statistical uncertainty for the use of the random neutron source (AmLi) and the time correlated source ( 252 Cf) for spent fuel interrogations was evaluated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Ducted Assembly Steady-State Heat Transfer Software (DASSH): Theory Manual

The Ducted Assembly Steady-State Heat transfer software (DASSH) is being developed at Argonne National Laboratory to obtain a steady-state thermal fluids result for the coolant flow and temperature distribution in a hexagonally gridded reactor core with ducted assemblies. In DASSH, each assembly is assumed to contain a hexagonal bundle of wire-wrapped pins. DASSH divides the coolant in the pin bundle into subchannels on which it applies energy balances to determine coolant and duct temperatures. DASSH offers multiple models for inter assembly heat transfer and features the ability to calculate pin temperatures. This document describes the models and equations implemented in DASSH. It includes a description of the geometric system to which the models are applied and a derivation of the subchannel energy balance formulation is presented. It also reviews the available correlations and provides an overview of the process by which power distributions are generated. Finally, it covers the code execution procedure, discussing the main code objects and their interactions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Yield and PDV Measurements of the Godiva-IV Critical Assembly

A high dynamic range, scinillator based detector, the MHD-240, was used to measure the gamma and neutron flux of several prompt critical bursts of the Godiva-IV assembly. The measurements provided the alpha and FWHM for several different burst temperatures. Calibrations of the MHD240 gamma and neutron sensitivity along with MCNP based simulation of the Godiva-IV assembly allowed us to also determine the total fission yield of the burst integrated over approximately 5 ms. In addition a Photo Doppler Velocimetry measurement was conducted to determine the surface motion vibrational frequency of Godiva-IV assembly during the bursts. The combined data were collected to be used as input to multi-physics simulation of the Godiva-IV assembly. This is a preliminary report, there is an ongoing effort to update the MCNP simulations used in the analysis and develop a correction for the room return component of the measured signal.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Gear Test Assembly – Report Experimental Testing and Gear Analysis (FY2021 Midyear Report)

The Gear Test Assembly (GTA) has completed three experimental campaigns at the Mechanisms Engineering Test Loop (METL) facility. The most recent campaign tested Inconel 718 spur gears, tapered roller bearings of 52100 bearing steel with no heat treatment, and a lantern ring shaft seal with spring-loaded fasteners. Testing was performed in Test Vessel 1 (TV1) with 250°C sodium that had an oxide concentration of <10ppm. Testing began in February 2021 and was ended in March 2021 when a thrust bearing assembly failed, requiring shutdown and maintenance. The third experimental campaign completed 1,568 simulated fuel assembly maneuvers before the thrust bearing failure. The GTA was removed from TV1 and cleaned in the Carbonation System. The GTA is currently being prepared for the next experimental campaign. Nondestructive examination methods have been developed at Argonne to monitor the health of the GTA spur gears. Eddy current testing (ECT) and ultrasonic testing (UT) were performed prior to sodium testing and after each experimental campaign. The NDE has shown that the primary damage mechanism is mechanical wear on the gear tooth surface. Several larger nicks are observable on the gear faces, with additional large nicks present on the edges of the gear teeth. While this damage is observable, the overall health of the gears is adequate for more in-sodium testing. A total of 12,752 simulated fuel assembly maneuvers have been completed using this set of gears.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗