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DOE OSTI2020

Dmitrii Ivanovich Mendeleev (1834-1907): The Periodic Table and Beyond

The periodic law of chemical elements is one of the most significant achievements in science. It was discovered by Dmitrii Mendeleev in 1869, and 2019, the year of its 150th anniversary, was proclaimed the “International Year of the Periodic Table of Chemical Elements (IYPT2019)” by the United Nations General Assembly and UNESCO. In this article we briefly outline the Mendeleev’s path to the discovery and present a broader perspective of his views and research, including less known accomplishments such as theory and investigations of solutions, studies of gases, and the discovery of supercritical fluids. We also find very instructive some “delusions of genius”, his path to fame and consider several myth, broadly circulating in media and widely accepted by public.

Shiltsev, Vladimir↗

DOE OSTI2022

P{sub N} source expansion nodal method in MPACT for boiling water reactors

This paper describes the one-node P{sub N}-Source Expansion Nodal Method (SENM) axial solver for the 2D/1D method recently implemented in MPACT to support Boiling Water Reactors (BWR) analysis. Since the BWR has a more complicated design and strong burnable absorber, the existing PN-Nodal Expansion Method (NEM) axial solver in MPACT may not be sufficient to accurately represent the intranodal flux and source profiles for BWRs. The one-node P{sub N}-SENM has been implemented in this work to reduce the axial spatial discretization error for BWRs. From numerical results, we verify that the P{sub N}-SENM can improve the accuracy of the pin power prediction, and confirm that P{sub N}-SENM can use more than a 1.5 times larger axial mesh size than P{sub N}-NEM to have similar accuracy for the BWR GE14 3D assembly problem. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Hydrogen-Bonded Organic Frameworks: A Rising Class of Porous Molecular Materials

Hydrogen-bonded organic frameworks (HOFs) are a class of porous molecular materials that rely on the assembly of organic building blocks by means of hydrogen-bonding interactions to form two-dimensional (2D) and three-dimensional (3D) crystalline networks. The reversible nature of the hydrogen-bond formation endows HOFs with the attributes of solution processability and simple regeneration. High-quality single crystals of HOFs can be grown easily for unambiguous superstructure determination by single-crystal X-ray diffraction, which is crucial for the elucidation of superstructure–property relationships. During the past decade, considerable progress has been achieved in realizing stable HOFs with permanent porosities by focusing on the design of molecular building blocks in order to introduce rigidity, auxiliary [π···π] interactions, and interpenetration of their frameworks to sustain the extended networks. The applications of HOFs are far-reaching, spanning catalysis, energy, and biomedical products as well as the storage and separation of fine chemicals. In this paper, we, first of all, provide an overview of the chronological development of HOFs, starting from the seminal work by Marsh and Duchamp in 1969 on the crystal superstructure of the hydrogen-bonded networks of trimesic acid. We identify the development of novel hydrogen-bonding motifs such as diaminotriazine (DTA), the introduction of the concept of molecular tectonics, and the establishment of permanent porosity in HOFs as being some of the milestones, which incentivized the current burgeoning research endeavors on developing HOFs as multifunctional materials. This Account is focused primarily on surveying the strategies for constructing porous 3D HOFs based on organic building blocks with peripheral carboxyl groups. These strategies are presented in the following categories: (1) the polycatenation of 2D networks by trigonal building blocks to form global 3D frameworks, (2) the utilization of building blocks with 3D geometries—tetrahedral and trigonal prismatic—that are predisposed to form 3D networks, and (3) the docking by shape-fitting of geometrically labile building blocks. We emphasize how the molecular geometry of the building blocks plays an important role in modulating the superstructures of extended frameworks so as to address specific applications. Recognizing that the in silico design of HOFs is the ultimate goal of researchers in this field, we also discuss the recent advances in superstructure prediction that lead to the formation of porous supramolecular crystals and assess the complications in implementing computational methods for HOFs with complex superstructures. We hope this Account will inspire the development of new supramolecular designs and creative approaches to crystal engineering that aid and abet the assembly of multifunctional HOFs with customizable properties.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Controlling protein adsorption modes electrostatically

Protein adsorption on surfaces is ubiquitous in biology and in biotechnology. There are various forces required for controlling protein adsorption. Here, we introduce an explicit ion coarse-grained molecular dynamics simulation approach for studying the effects of electrostatics on protein adsorption, and 2D protein assembly on charged surfaces. Our model accounts for the spatial distribution of protein charges. We use catalase as our model protein. We find that the preferential adsorption mode of proteins at low protein concentration on a charged surface is “standing up”. When the protein concentration in a solution increases to reach a critical density on the surface, the adsorption mode switches from “standing up” to a mixed state “flat on” and “standing up”, which increases the lateral correlations among the adsorbed proteins. As such, the changes in the adsorption mode arise from the protein adsorption that cancel the surface charge and the protein–protein repulsion. This correlated surface structure melts as the salt concentration increases because the charged surface is cancelled by the salt ions and the proteins de-adsorb. For the case of strongly charged surfaces the “standing up” conformation remains more favorable even at high protein adsorption at low salt concentrations since in that conformation the surface charge is cancelled more effectively, generating an even more laterally correlated structure. We elucidate the effects of parameters such as surface charge density, salt concentration, and protein charges on the different adsorption modes and the structure and organization of proteins on the charged surfaces. Finally, this study provides a guide for controlling protein assembly on surfaces.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

MOOSE Reactor Module Meshing Enhancements to Support Reactor Physics Analysis

The U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) program develops an integrated suite of advanced reactor physics tools built upon the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Each code generally requires an input finite element mesh on which the physics solution is calculated, reported, and transferred to other physics codes. The meshing process is often burdensome for the complex geometries present in reactors due to lack of easy-to-use, open-source meshing tools. To address the bottleneck associated with meshing complex geometries found in nuclear reactors, NEAMS initiated the development of the MOOSE Reactor Module starting in FY21. The Reactor Module builds off the existing MOOSE Mesh System to include targeted meshing capabilities such as the ability to generate hexagonal pin cells, assemblies with ducts, rotating control drums, cores, peripheral zones around a core, as well as the automatic labeling (“reporting IDs”) of pin, assembly, and planar zones to simplify post-processing of results. As a Physics Module in MOOSE, the Reactor Module is open-source, available with any MOOSE installation, directly compatible with MOOSE-based tools, and can be invoked from MOOSEbased applications to generate meshes. Functionality from the Reactor Module has been applied to several advanced reactor concepts to demonstrate user workflow improvements and accuracy. The primary objective of the Reactor Module is to improve useability of MOOSEbased tools by streamlining mesh generation and output inspection processes. During FY22, the functionality of the Reactor Module (and accompanying Mesh System) has been expanded based on user needs. First, the Reactor Geometry Mesh Builder capability developed primarily in FY21 has been refactored and merged to the public MOOSE repository. This capability wraps underlying Reactor Module mesh generators into a “Pin – Assembly – Core” workflow appropriate for conventional Cartesian and hexagonal geometries, and notably assigns material IDs during mesh generation stage and generates only the minimal number of blocks needed in order to reduce computational burden. Biasing and boundary layer options have been added to the base mesh generators as required by thermal hydraulics solvers. The reporting ID functionality has been expanded to differentiate ring-wise and azimuthal sectors within a pin for use with depletion algorithms, and VectorPostProcessor and Reporter objects are now available to integrate solution variables across zones based on ID combinations. Functionality to trim hexagonal meshes along the center or periphery has been developed so users may leverage symmetry and reflective boundary conditions to reduce the mesh size. A flexible and powerful tool to fill the space between two sidesets has been introduced to the framework and can be used for transition layers such as stitching two assemblies together with different numbers of pins, or for complex geometries which do not follow conventional Cartesian/hexagonal patterns. Finally, additional verification problems were performed with NEAMS physics tools in complement with existing NEAMS work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1975

Attitude dynamics simulation subroutines for systems of hinge-connected rigid bodies with nonrigid appendages

Three computer subroutines designed to solve the vector-dyadic differential equations of rotational motion for systems that may be idealized as a collection of hinge-connected rigid bodies assembled in a tree topology, with an optional flexible appendage attached to each body are reported. Deformations of the appendages are mathematically represented by modal coordinates and are assumed small. Within these constraints, the subroutines provide equation solutions for (1) the most general case of unrestricted hinge rotations, with appendage base bodies nominally rotating at a constant speed, (2) the case of unrestricted hinge rotations between rigid bodies, with the restriction that those rigid bodies carrying appendages are nominally nonspinning, and (3) the case of small hinge rotations and nominally nonrotating appendages. Sample problems and their solutions are presented to illustrate the utility of the computer programs.

Fleischer, G. E.↗

NASA NTRS2015

Evaluation of Brine Processing Technologies for Spacecraft Wastewater

Brine drying systems may be used in spaceflight. There are several advantages to using brine processing technologies for long-duration human missions including a reduction in resupply requirements and achieving high water recovery ratios. The objective of this project was to evaluate four technologies for the drying of spacecraft water recycling system brine byproducts. The technologies tested were NASA's Forward Osmosis Brine Drying (FOBD), Paragon's Ionomer Water Processor (IWP), NASA's Brine Evaporation Bag (BEB) System, and UMPQUA's Ultrasonic Brine Dewatering System (UBDS). The purpose of this work was to evaluate the hardware using feed streams composed of brines similar to those generated on board the International Space Station (ISS) and future exploration missions. The brine formulations used for testing were the ISS Alternate Pretreatment and Solution 2 (Alt Pretreat). The brines were generated using the Wiped-film Rotating-disk (WFRD) evaporator, which is a vapor compression distillation system that is used to simulate the function of the ISS Urine Processor Assembly (UPA). Each system was evaluated based on the results from testing and Equivalent System Mass (ESM) calculations. A Quality Function Deployment (QFD) matrix was also developed as a method to compare the different technologies based on customer and engineering requirements.

recycling↗

NASA NTRS2019

Nasa Conjunction Assessment Risk Analysis Updated Requirements Architecture

The NASA Conjunction Assessment Risk Analysis (CARA) program has been performing routine on-orbit satellite conjunction risk analysis for unmanned NASA spacecraft since 2005, and has developed a robust operations procedure and set of recommended best practices for operational conjunction assessment. However, a number of recent developments in Space Situational Awareness and commercial space operations conduct, such as the immanent deployment of much more sensitive space sensing systems and the launching of much larger satellite constellations, have begun to challenge these standard collision risk parameters and calculations. In response CARA has pursued a multi-year evaluation initiative to re-examine risk assessment algorithms and techniques, to develop needed improvements, and to assemble analysis-based operational requirements. This paper gives an overview of the principal parts of the Conjunction Assessment (CA) risk assessment process used at CARA, outlines the technical challenges that each part presents, surveys the possible solutions, and then indicates which particular solution is being recommended for NASA.

Newman, Lauri K.↗

NASA NTRS2019

NASA Conjunction Assessment Risk Analysis (CARA) Updated Requirements Architecture

Newman, L. K.↗

NASA NTRSDate not supplied

NASA Advanced Space Suit xEMU Development Report – Components

For the past several years, the Exploration Extra-Vehicular Mobility Unit (xEMU) team at NASA’s Johnson Space Center has focused on the development and detailed design of the xEMU to support missions to the International Space Station (ISS) and a moon landing in 2024. In that context, this paper examines the development and baseline detailed design of the xEMU helmet, extra-vehicular visor assembly (EVVA), hard upper torso (HUT), shoulders, liquid cooling and ventilation garment (LCVG), boots, waist brief hip (WBH), ancillary hardware, and environmental protection garment (EPG) . This paper will outline the challenging technical requirements, significant architectural trades, technical solutions required to overcome these challenges, and a current status of the detailed design. The preliminary results of Design Verification Testing (DVT) as it relates specifically to these components will also be provided, along with a forward strategy for final maturation into a flight-ready design.

Shane McFarland↗

DOE OSTI2024

Solvent independent reference electrodes for use with non-aqueous electrolytes

The present disclosure relates to a method for forming a reference electrode for use in electrochemical testing applications. The method may involve positioning a porous frit against one end of a hollow tube, and securing the frit and the hollow tube to one another to form an assembly. The method may further involve forming a silver sulfide coating on a silver wire to produce a silver sulfide coated silver wire. The method may further involve filling the hollow tube with a non-aqueous solution, and inserting at least a portion of the silver sulfide coated silver wire into the non-aqueous solution in the hollow tube.

Horwood, Corie↗

DOE OSTI2020

Comparison of Thermal Management Approaches for Integrated Traction Drives in Electric Vehicles

The continuous push to increase power densities of electric vehicle (EV) traction drive systems necessitates combining electric motor and power electronics into one unit. A single, compact traction drive unit with fewer interconnecting components also facilitates fast, automated assembly of electric vehicles, driving production costs down and enabling wider adoption of EVs. There are a number of challenges associated with the integration of power electronics with the electric machine, including thermal management of the combined traction drive system. However, one important benefit of integration from the thermal management system perspective is the potential for using a single fluid loop instead of two separate cooling systems for the electric machine and the power electronics/inverter. This paper reviews several integration approaches and, employing finite element analysis (FEA), compares thermal management solutions for the combined electric machine and power electronics systems. Namely, three different scenarios are modeled: (1) independent component (motor and power electronics) cooling, which is compared to the combined cooling system approach for (2) radially and (3) axially integrated power electronics modules into the motor enclosure. Temperature distributions for selected thermal loads and thermal resistances from the key heat-generating components to the cooling fluid are compared for each scenario.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Unraveling the Molecular Origin of Prey-Wrapping Spider Silk's Unique Mechanical Properties and Assembly Process Using NMR

Prey wrapping spider silk's unique mechanical properties are investigated confirming the silk's high degree of extensibility and superior toughness compared to other types of spider silk. For the first time, the pre-spinning dope phase is studied in isotope-enriched intact aciniform (AC) silk glands using solution NMR that reveals a combination of α-helical domains linked by disordered random coil chains consistent with previously proposed “beads-on-a-string” models. The model is further refined through the AlphaFold2 protein structure prediction tool. Finally, extensive magic angle spinning (MAS) solid-state (SS) NMR data for isotopically-enriched fibers is used to refine the structural model for AC silk from two species, A. aurantia and A. argentata. The SSNMR data shows that the AC silk fibers are highly α-helical, coiled-coil in structure but, also exhibit significant β-sheet components that can be traced back to the Gly-rich disordered linker regions in the pre-spinning dope phase that are converted to β-sheet structures during fiber formation. This combination of mechanical and structural characterization enhances the understanding of AC silk's liquid-to-solid transition and structure-mechanics relationship. In conclusion, these prey wrap silk results and models will provide the basis for the design of biomimetic materials inspired by the AC spider silk system.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The large-area hybrid-optics CLAS12 RICH: First years of data-taking

The CLAS12 deep-inelastic scattering experiment at the upgraded 12 GeV continuous electron beam accelerator facility of Jefferson Lab conjugates luminosity and wide acceptance to study the 3D nucleon structure in the yet poorly explored valence region, and to perform precision measurements in hadron spectroscopy. A large area ring-imaging Cherenkov detector has been designed to achieve the required hadron identification in the momentum range from 3 GeV/c to 8 GeV/c, with the kaon rate about one order of magnitude lower than the rate of pions and protons. The adopted solution comprises aerogel radiator and composite mirrors in a novel hybrid optics design, where either direct or reflected light could be imaged in a high-packed and high-segmented photon detector. The first RICH module was assembled during the second half of 2017 and installed at the beginning of January 2018, in time for the start of the experiment. The second RICH module, planned with the goal to be ready for the beginning of the operation with polarized targets, has been timely built despite the complications caused by the pandemic crisis and successfully installed in June 2022. Finally, the detector performance is here discussed with emphasis on the operation and stability during the data-taking, calibration and alignment procedures, reconstruction and pattern recognition algorithms, and particle identification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1978

On the accuracy and convergence of implicit numerical integration of finite element generated ordinary differential equations

A study of accuracy and convergence of linear functional finite element solution to linear parabolic and hyperbolic partial differential equations is presented. A variable-implicit integration procedure is employed for the resultant system of ordinary differential equations. Accuracy and convergence is compared for the consistent and two lumped assembly procedures for the identified initial-value matrix structure. Truncation error estimation is accomplished using Richardson extrapolation.

Baker, A. J.↗

NASA NTRS1994

Computationally efficient multibody simulations

Computationally efficient approaches to the solution of the dynamics of multibody systems are presented in this work. The computational efficiency is derived from both the algorithmic and implementational standpoint. Order(n) approaches provide a new formulation of the equations of motion eliminating the assembly and numerical inversion of a system mass matrix as required by conventional algorithms. Computational efficiency is also gained in the implementation phase by the symbolic processing and parallel implementation of these equations. Comparison of this algorithm with existing multibody simulation programs illustrates the increased computational efficiency.

Ramakrishnan, Jayant↗

NASA NTRS1994

Annual program analysis of the NASA Space Life Sciences Research and Education Support Program

The basic objectives of this contract are to stimulate, encourage, and assist research and education in NASA life sciences. Scientists and experts from a number of academic and research institutions in this country and abroad are recruited to support NASA's need to find a solution to human physiological problems associated with living and working in space and on extraterrestrial bodies in the solar system. To fulfill the contract objectives, a cadre of staff and visiting scientists, consultants, experts, and subcontractors has been assembled into a unique organization dedicated to the space life sciences. This organization, USRA's Division of Space Life Sciences, provides an academic atmosphere, provides an organizational focal point for science and educational activities, and serves as a forum for the participation of eminent scientists in the biomedical programs of NASA. The purpose of this report is to demonstrate adherence to the requirement of Contract NAS9-18440 for a written review and analysis of the productivity and success of the program. In addition, this report makes recommendations for future activities and conditions to further enhance the objectives of the program and provides a self-assessment of the cost performance of the contract.

Source record↗

NASA NTRS1998

An Example of Concurrent Engineering

The Collaborative Engineering Design and Analysis Room (CEDAR) facility allows on-the- spot design review capability for any project during all phases of development. The required disciplines assemble in this facility to work on any problems (analysis, manufacturing, inspection, etc.) associated with a particular design. A small highly focused team of specialists can meet in this room to better expedite the process of developing a solution to an engineering task within the framework of the constraints that are unique to each discipline. This facility provides the engineering tools and translators to develop a concept within the confines of the room or with remote team members that could access the team's data from other locations. The CEDAR area is envisioned as excellent for failure investigation meetings to be conducted where the computer capabilities can be utilized in conjunction with the Smart Board display to develop failure trees, brainstorm failure modes, and evaluate possible solutions.

Rowe, Sidney↗