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At least 649 records · Page 36

Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study

We know that actinide molten salts represent a class of important materials in nuclear energy. Understanding them at a molecular level is critical to proper and optimal design of relevant technological applications. Yet, owing to the complexity of electronic structure due to the 5f orbitals, computational studies of heavy elements in condensed phases using ab initio potentials to study the structure and dynamics of these elements embedded in molten salts are difficult. This lack of efficient computational protocols makes it difficult to obtain information on properties that require extensive statistical sampling like transport. To tackle this problem, we adopted a machine-learning approach to study ThCl 4 -NaCl and UCl 3 -NaCl binary systems. The machine-learning potential, with the density functional theory accuracy, allows us to obtain long molecular dynamics trajectories (ns) for large systems (10 3 atoms) at a considerably low computing cost, thereby efficiently gaining information about their bonding structures, thermodynamics, and dynamics at a range of temperature. We observed a considerable change in the coordination environments of actinide elements and their characteristic coordination-sphere lifetime. Our study also suggests that actinides in molten salts may not follow well known entropy-scaling laws.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Parallel computing for power system climate resiliency: Solving a large-scale stochastic capacity expansion problem with mpi-sppy

Here we propose a nodal stochastic generation and transmission expansion planning model that incorporates the output from high-resolution global climate models through load and generation availability scenarios. We implement our model in Pyomo and perform computational studies on a realistically-sized test case of the California electric grid in a high performance computing environment. We propose model reformulations and algorithm tuning to efficiently solve this large problem using a variant of the Progressive Hedging Algorithm. We utilize the parallelization capabilities and overall versatility of mpi-sppy, exploiting its hub-and-spoke architecture to concurrently obtain inner and outer bounds on an optimal expansion plan. Initial results show that instances with 360 representative days on a system with over 8,000 buses can be solved to within 5% of optimality in under 4 h of wall clock time, a first step towards solving a large-scale power system expansion planning problem across a wide range of climate-informed operational scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Revealing the Influence of Salts on the Hydration Structure of Ionic SDS Micelles by Contrast-Variation Small-Angle Neutron Scattering

The influence of lithium chloride (LiCl) on the hydration structure of anionic micelles of sodium dodecyl sulfate (SDS) in water was studied using the contrast-variation small-angle neutron scattering (SANS) technique. In the past, extensive computational studies have shown that the distribution of invasive water plays a critical role in the self-organization of SDS molecules and the stability of the assemblies. However, in past scattering studies the degree of the hydration level was not examined explicitly. Here, a series of contrast-variation SANS data was analyzed to extract the intramicellar radial distributions of invasive water and SDS molecules from the evolving spectral lineshapes caused by the varying isotopic ratios of water. By addressing the intramicellar inhomogeneous distributions of water and SDS molecules, a detailed description of how the counterion association influences the micellization behavior of SDS molecules is provided. The extension of our method can be used to provide an in-depth insight into the micellization phenomenon, which is commonly found in many soft matter systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding the performance of a bisphosphonate Ru water oxidation catalyst

Water oxidation catalysts (WOCs) create electrons that allow generating H 2 from water and sunlight, a promising process for the production of clean energy. Here, the mechanism of water oxidation mediated by Ru(2,2'-bipyridine-6,6'-diphosphonato)(4-picoline) 2 has been studied computationally to comprehend the results obtained in the experiments performed by the Concepcion and Grotjahn groups. Our study was performed at pH = 8 and 1. At pH = 8, the phosphonates are fully deprotonated and the catalysis, which is shown to be more energetically costly than that of the dicarboxylato Ru catalyst counterpart, takes place through a mechanism that involves a bimolecular interaction between two metal-oxo units (I2M). At pH = 1, only one of the phosphonates of the catalyst can deprotonate. After testing all possible pathways and comparing with experimental data, we conclude that the catalysis proceeds neither through a water nucleophilic attack nor via I2M, but rather we hypothesize that the rate-determining step involves both the catalyst and the ceric ammonium nitrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CFD code calibration and inlet-fairing effects on a 3D hypersonic powered-simulation model

A three-dimensional (3D) computational study has been performed addressing issues related to the wind tunnel testing of a hypersonic powered-simulation model. The study consisted of three objectives. The first objective was to calibrate a state-of-the-art computational fluid dynamics (CFD) code in its ability to predict hypersonic powered-simulation flows by comparing CFD solutions with experimental surface pressure dam. Aftbody lower surface pressures were well predicted, but lower surface wing pressures were less accurately predicted. The second objective was to determine the 3D effects on the aftbody created by fairing over the inlet; this was accomplished by comparing the CFD solutions of two closed-inlet powered configurations with a flowing-inlet powered configuration. Although results at four freestream Mach numbers indicate that the exhaust plume tends to isolate the aftbody surface from most forebody flowfield differences, a smooth inlet fairing provides the least aftbody force and moment variation compared to a flowing inlet. The final objective was to predict and understand the 3D characteristics of exhaust plume development at selected points on a representative flight path. Results showed a dramatic effect of plume expansion onto the wings as the freestream Mach number and corresponding nozzle pressure ratio are increased.

Huebner, Lawrence D.↗

Computing Fiber/Matrix Interfacial Effects In SiC/RBSN

Computational study conducted to demonstrate use of boundary-element method in analyzing effects of fiber/matrix interface on elastic and thermal behaviors of representative laminated composite materials. In study, boundary-element method implemented by Boundary Element Solution Technology - Composite Modeling System (BEST-CMS) computer program.

Goldberg, Robert K.↗

CFD Code Calibration and Inlet-Fairing Effects On a 3D Hypersonic Powered-Simulation Model

A three-dimensional (3D) computational study has been performed addressing issues related to the wind tunnel testing of a hypersonic powered-simulation model. The study consisted of three objectives. The first objective was to calibrate a state-of-the-art computational fluid dynamics (CFD) code in its ability to predict hypersonic powered-simulation flows by comparing CFD solutions with experimental surface pressure data. Aftbody lower surface pressures were well predicted, but lower surface wing pressures were less accurately predicted. The second objective was to determine the 3D effects on the aftbody created by fairing over the inlet; this was accomplished by comparing the CFD solutions of two closed-inlet powered configurations with a flowing- inlet powered configuration. Although results at four freestream Mach numbers indicate that the exhaust plume tends to isolate the aftbody surface from most forebody flow- field differences, a smooth inlet fairing provides the least aftbody force and moment variation compared to a flowing inlet. The final objective was to predict and understand the 3D characteristics of exhaust plume development at selected points on a representative flight path. Results showed a dramatic effect of plume expansion onto the wings as the freestream Mach number and corresponding nozzle pressure ratio are increased.

Huebner, Lawrence D.↗

Non-Genomic Origins of Proteins and Metabolism

It is proposed that evolution of inanimate matter to cells endowed with a nucleic acid- based coding of genetic information was preceded by an evolutionary phase, in which peptides not coded by nucleic acids were able to self-organize into networks capable of evolution towards increasing metabolic complexity. Recent findings that truly different, simple peptides (Keefe and Szostak, 2001) can perform the same function (such as ATP binding) provide experimental support for this mechanism of early protobiological evolution. The central concept underlying this mechanism is that the reproduction of cellular functions alone was sufficient for self-maintenance of protocells, and that self- replication of macromolecules was not required at this stage of evolution. The precise transfer of information between successive generations of the earliest protocells was unnecessary and, possibly, undesirable. The key requirement in the initial stage of protocellular evolution was an ability to rapidly explore a large number of protein sequences in order to discover a set of molecules capable of supporting self- maintenance and growth of protocells. Undoubtedly, the essential protocellular functions were carried out by molecules not nearly as efficient or as specific as contemporary proteins. Many, potentially unrelated sequences could have performed each of these functions at an evolutionarily acceptable level. As evolution progressed, however proteins must have performed their functions with increasing efficiency and specificity. This, in turn, put additional constraints on protein sequences and the fraction of proteins capable of performing their functions at the required level decreased. At some point, the likelihood of generating a sufficiently efficient set of proteins through a non-coded synthesis was so small that further evolution was not possible without storing information about the sequences of these proteins. Beyond this point, further evolution required coupling between proteins and informational polymers that is characteristic to all known forms of life. The emergence of such coupling must be postulated in any scenario of the origin of life, no matter whether it starts with RNA or proteins. To examine the evolutionary potential of non-genomic systems, a simple, computationally tractable model, which is still capable of capturing the essential features of the real system, has been studied computationally. Both constructive and destructive processes have been introduced into the model in a stochastic manner. Instead of assuming random reaction sets, only a suite of protobiologically plausible reactions has been considered. Peptides have been explicitly considered as protoenzymes and their catalytic efficiencies have been assigned on the basis of biochemical principles and experimental estimates. Simulations have been carried out using a novel approach (The Next Reaction Method) that is appropriate even for very low concentrations of reactants. Studies have focused on global autocatalytic processes and their diversity.

Pohorille, Andrew↗

Computational and experimental studies of LEBUs at high device Reynolds numbers

The present paper summarizes computational and experimental studies for large-eddy breakup devices (LEBUs). LEBU optimization (using a computational approach considering compressibility, Reynolds number, and the unsteadiness of the flow) and experiments with LEBUs at high Reynolds numbers in flight are discussed. The measurements include streamwise as well as spanwise distributions of local skin friction. The unsteady flows around the LEBU devices and far downstream are characterized by strain-gage measurements on the devices and hot-wire readings downstream. Computations are made with available time-averaged and quasi-stationary techniques to find suitable device profiles with minimum drag.

Bertelrud, Arild↗

Solid face sheets enable lattice metamaterials to withstand high-amplitude impulsive loading without yielding

Owing to their ability to provide tunable mechanical responses, lattice materials are frequently studied to elucidate their response to static and dynamic loads. However, these roles are typically in opposition: static loads must be supported sufficiently far away from the onset of buckling or yielding, whereas dynamic loads are typically ameliorated by crushing of the lattice, which provides excellent energy-absorption due to the large plastic deformation accompanying densification. In contrast, this work considers the octet truss as an exemplar topology, in a structural role where it must simultaneously support static loads while enduring high-amplitude impulsive loads. This study focuses on the ability to withstand impulsive loads without yielding, an essential prerequisite to enduring dual loading. Computational studies using the ALE3D hydrocode were performed to examine the response of the octet truss under a short temporal width impulse shape associated with laser-driven shocks. A key finding was that covering the lattice with a solid face sheet and treating this face sheet thickness as a design variable allows the Taylor-like pulse to be attenuated prior to entering the weaker lattice, at the cost of added mass up front. Experimental validation was accomplished by laser-driven shock testing, using octet trusses printed out of Ti-5Al-5V-5Mo-3Cr. The results show that for a given quantity of mass, the attenuation is maximized when as much mass as possible is moved into the face sheet, leaving a more slender lattice structure. The effect of placing mass in the face sheet rather than lattice beams dominates the effect of relative density, to the point where a low-mass structure with most of the mass concentrated in the face sheet can outperform a high-mass structure with most of the mass in the lattice. Finally, by further understanding the propagation of short pulse width waves within under-dense structures, this study expand the domain of applicability of such structures, including lattice materials, to challenging dual-loading regimes spanning decades of strain rates.

36 MATERIALS SCIENCE↗

Computational Analysis of the Energetic Stability of High-Entropy Structures of a Prototypical Lanthanide-Based Metal–Organic Framework

High-entropy materials are characterized by their complex compositions, typically comprising five or more elements in near-equiatomic proportions. Applying this concept to metal ions in metal−organic frameworks (MOFs) has paved the way for exploring a new class of high-entropy MOFs. While the compositional strategy of high-entropy materials leverages configurational entropy to aid thermodynamic stability, it also poses significant analytical challenges due to the vast compositional landscape and diverse phases that these materials can adopt. We present a computational study of several complexities associated with selecting potential high-entropy versions of a prototype lanthanidebased MOF. We compute the energetics of metal mixing of these heterometallic MOFs using density functional theory (DFT) and machine learning interatomic potential (MLIP) methods. The use of MLIP methods allows a systematic exploration of the convex hull of thermodynamically stable MOF structures containing up to 5 distinct metals.

Chemical structure↗

Design and fabrication of a boron reinforced intertank skirt

Analytical and experimental studies were performed to evaluate the structural efficiency of a boron reinforced shell, where the medium of reinforcement consists of hollow aluminum extrusions infiltrated with boron epoxy. Studies were completed for the design of a one-half scale minimum weight shell using boron reinforced stringers and boron reinforced rings. Parametric and iterative studies were completed for the design of minimum weight stringers, rings, shells without rings and shells with rings. Computer studies were completed for the final evaluation of a minimum weight shell using highly buckled minimum gage skin. The detail design is described of a practical minimum weight test shell which demonstrates a weight savings of 30% as compared to an all aluminum longitudinal stiffened shell. Sub-element tests were conducted on representative segments of the compression surface at maximum stress and also on segments of the load transfer joint. A 10 foot long, 77 inch diameter shell was fabricated from the design and delivered for further testing.

Henshaw, J.↗

Composite panel development at JPL

Parametric computer studies can be use in a cost effective manner to determine optimized composite mirror panel designs. An InterDisciplinary computer Model (IDM) was created to aid in the development of high precision reflector panels for LDR. The materials properties, thermal responses, structural geometries, and radio/optical precision are synergistically analyzed for specific panel designs. Promising panels designs are fabricated and tested so that comparison with panel test results can be used to verify performance prediction models and accommodate design refinement. The iterative approach of computer design and model refinement with performance testing and materials optimization has shown good results for LDR panels.

Mcelroy, Paul↗

Computational Investigation of Fluidic Counterflow Thrust Vectoring

A computational study of fluidic counterflow thrust vectoring has been conducted. Two-dimensional numerical simulations were run using the computational fluid dynamics code PAB3D with two-equation turbulence closure and linear Reynolds stress modeling. For validation, computational results were compared to experimental data obtained at the NASA Langley Jet Exit Test Facility. In general, computational results were in good agreement with experimental performance data, indicating that efficient thrust vectoring can be obtained with low secondary flow requirements (less than 1% of the primary flow). An examination of the computational flowfield has revealed new details about the generation of a countercurrent shear layer, its relation to secondary suction, and its role in thrust vectoring. In addition to providing new information about the physics of counterflow thrust vectoring, this work appears to be the first documented attempt to simulate the counterflow thrust vectoring problem using computational fluid dynamics.

Hunter, Craig A.↗

High Reynolds Number Investigation of a Flush-Mounted, S-Duct Inlet With Large Amounts of Boundary Layer Ingestion

An experimental investigation of a flush-mounted, S-duct inlet with large amounts of boundary layer ingestion has been conducted at Reynolds numbers up to full scale. The study was conducted in the NASA Langley Research Center 0.3-Meter Transonic Cryogenic Tunnel. In addition, a supplemental computational study on one of the inlet configurations was conducted using the Navier-Stokes flow solver, OVERFLOW. Tests were conducted at Mach numbers from 0.25 to 0.83, Reynolds numbers (based on aerodynamic interface plane diameter) from 5.1 million to 13.9 million (full-scale value), and inlet mass-flow ratios from 0.29 to 1.22, depending on Mach number. Results of the study indicated that increasing Mach number, increasing boundary layer thickness (relative to inlet height) or ingesting a boundary layer with a distorted profile decreased inlet performance. At Mach numbers above 0.4, increasing inlet airflow increased inlet pressure recovery but also increased distortion. Finally, inlet distortion was found to be relatively insensitive to Reynolds number, but pressure recovery increased slightly with increasing Reynolds number.

Berrier, Bobby L.↗

High Reynolds Number Investigation of a Flush Mounted, S-Duct Inlet With Large Amounts of Boundary Layer Ingestion

An experimental investigation of a flush-mounted, S-duct inlet with large amounts of boundary layer ingestion has been conducted at Reynolds numbers up to full scale. The study was conducted in the NASA Langley Research Center 0.3-Meter Transonic Cryogenic Tunnel. In addition, a supplemental computational study on one of the inlet configurations was conducted using the Navier-Stokes flow solver, OVERFLOW. Tests were conducted at Mach numbers from 0.25 to 0.83, Reynolds numbers (based on aerodynamic interface plane diameter) from 5.1 million to 13.9 million (full-scale value), and inlet mass-flow ratios from 0.29 to 1.22, depending on Mach number. Results of the study indicated that increasing Mach number, increasing boundary layer thickness (relative to inlet height) or ingesting a boundary layer with a distorted profile decreased inlet performance. At Mach numbers above 0.4, increasing inlet airflow increased inlet pressure recovery but also increased distortion. Finally, inlet distortion was found to be relatively insensitive to Reynolds number, but pressure recovery increased slightly with increasing Reynolds number.This CD-ROM supplement contains inlet data including: Boundary layer data, Duct static pressure data, performance-AIP (fan face) data, Photos, Tunnel wall P-PTO data and definitions.

Berrier, Bobby L.↗

Transport models of the turbulent velocity-temperature products for computations of recirculating flows

Performance tests of the third-order turbulence closure for predictions of separating and recirculating flows in backward-facing steps were studied. Computations of the momentum and temperature fields in the flow domain being considered entail the solution of time-averaged transport equations containing the second-order turbulent fluctuating products. The triple products, which are responsible for the diffusive transport of the second-order products, attain greater significance in separating and reattaching flows. The computations are compared with several algebraic models and with the experimental data. The prediction was improved considerably, particularly in the separated shear layer. Computations are further made for the temperature-velocity double products and triple products. Finally, several advantages were observed in the usage of the transport equations for the evaluation of the turbulence triple products; one of the most important features is that the transport model can always take the effects of convection and diffusion into account in strong convective shear flows such as reattaching separated layers while conventional algebraic models cannot account for these effects in the evaluation of turbulence variables.

Amano, R. S.↗

Aerothermodynamics research at NASA Ames Research Center

Research activity in the aerothermodynamics branch at the NASA Ames Research Center is reviewed. Advanced concepts and mission studies relating to the next generation aerospace transportation systems are summarized and directions for continued research identified. Theoretical and computational studies directed at determining flow fields and radiative and convective heating loads in real gases are described. Included are Navier-Stokes codes for equilibrium and thermochemical nonequilibrium air. Experimental studies in the 3.5-ft hypersonic wind tunnel, the ballistic ranges, and the electric arc driven shock tube are described. Tested configurations include generic hypersonic aerospace plane configurations, aeroassisted orbital transfer vehicle shapes and Galileo probe models.

Deiwert, George S.↗