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At least 793 records · Page 44

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Kinetics Modeling for Design of Continuous Enzymatic Hydrolysis

Enzymatic hydrolysis of cellulose to monomeric sugars continues to be a limiting step in cost-effectively producing sugar and fermentation-based biofuels from biomass. In particular, the high cost of enzymes coupled with the long time-scale of reaction pose challenges to economic viability. Performing enzymatic hydrolysis in a continuous mode with enzyme recycle may provide a path towards substantially reduced costs for sugar production, but design and analysis are complicated by a lack of suitable kinetics models. Computationally attainable models, such as fractal-based models, require knowledge of the reaction-history of the biomass, and are thus only suitable for describing the batch reactions from which they are derived. Fundamental models, while potentially more generalizable, are often too computationally intensive to use in process or reactor modeling. In this work, a phenomenological rate model is proposed based on a two-phase substrate representation. Good agreement is seen between batch and continuous enzymatic hydrolysis (CEH) experiment data, which validates the model and enables us to solve for reactor design parameters, such as CEH reactor size and stream flow rates, based on process variables like yield. This model is integrated with techno-economic analysis software to explore economic sensitivities. Important design optimizations and tradeoffs are identified and quantified, including the relative cost imposed by rate slowdown from sugar inhibition versus the cost to remove and concentrate sugars at a lower concentration. It also identifies, high-leverage avenues for further exploration, such as increasing the maximum feasible solids concentration, and sustaining high membrane flux and reliability.

09 BIOMASS FUELS↗

DOE OSTI2020

High-Performance Computing for Earth System Modeling

High-performance computing (HPC) plays an important role during the development of Earth system models. This chapter reviews HPC efforts related to Earth system models, including community Earth system models and energy exascale Earth system models. Specifically, this chapter evaluates computational and software design issues, analyzes several current HPC-related model developments, and provides an outlook for some promising areas within Earth system modeling in the era of exascale computing.

Wang, Dali↗

NASA NTRS2015

Digital Astronaut Project Biomechanical Models: Biomechanical Modeling of Squat, Single-Leg Squat and Heel Raise Exercises on the Hybrid Ultimate Lifting Kit (HULK)

The NASA Digital Astronaut Project (DAP) implements well-vetted computational models to predict and assess spaceflight health and performance risks, and to enhance countermeasure development. The DAP Musculoskeletal Modeling effort is developing computational models to inform exercise countermeasure development and to predict physical performance capabilities after a length of time in space. For example, integrated exercise device-biomechanical models can determine localized loading, which will be used as input to muscle and bone adaptation models to estimate the effectiveness of the exercise countermeasure. In addition, simulations of mission tasks can be used to estimate the astronaut's ability to perform the task after exposure to microgravity and after using various exercise countermeasures. The software package OpenSim (Stanford University, Palo Alto, CA) (Ref. 1) is being used to create the DAP biomechanical models and its built-in muscle model is the starting point for the DAP muscle model. During Exploration missions, such as those to asteroids and Mars, astronauts will be exposed to reduced gravity for extended periods. Therefore, the crew must have access to exercise countermeasures that can maintain their musculoskeletal and aerobic health. Exploration vehicles may have very limited volume and power available to accommodate such capabilities, even more so than the International Space Station (ISS). The exercise devices flown on Exploration missions must be designed to provide sufficient load during the performance of various resistance and aerobic/anaerobic exercises while meeting potential additional requirements of limited mass, volume and power. Given that it is not practical to manufacture and test (ground, analog and/or flight) all candidate devices, nor is it always possible to obtain data such as localized muscle and bone loading empirically, computational modeling can estimate the localized loading during various exercise modalities performed on a given device to help formulate exercise prescriptions and other operational considerations. With this in mind, NASA's Digital Astronaut Project (DAP) is supporting the Advanced Exercise Concepts (AEC) Project, Exercise Physiology and Countermeasures (ExPC) laboratory and NSBRI-funded researchers by developing and implementing well-validated computational models of exercises with advanced exercise device concepts. This report focuses specifically on lower-body resistance exercises performed with the Hybrid Ultimate Lifting Kit (HULK) device as a deliverable to the AEC Project.

health↗

DOE OSTI2023

Plug-and-Play Methods for Integrating Physical and Learned Models in Computational Imaging: Theory, algorithms, and applications

Plug-and-play (PnP) priors constitute one of the most widely used frameworks for solving computational imaging problems through the integration of physical models and learned models. PnP leverages high-fidelity physical sensor models and powerful machine learning methods for prior modeling of data to provide state-of-the-art reconstruction algorithms. PnP algorithms alternate between minimizing a data fidelity term to promote data consistency and imposing a learned regularizer in the form of an image denoiser. Recent highly successful applications of PnP algorithms include biomicroscopy, computerized tomography (CT), magnetic resonance imaging (MRI), and joint ptychotomography. This article presents a unified and principled review of PnP by tracing its roots, describing its major variations, summarizing main results, and discussing applications in computational imaging. Additionally, we also point the way toward further developments by discussing recent results on equilibrium equations that formulate the problem associated with PnP algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Generating a debris model for a structure

A computer generates a computer model based on the output data of a finite element analysis (FEA) performed on a structure that has experienced a break up event. The output data is processed to generate a debris model. The debris model comprises data defining the structure, as well as any fragments or pieces of debris caused by forces exerted on the structure during the break up event. The debris model can then be utilized as input data to generate other computer models.

Laverty, Richard Rion↗

NASA NTRS1984

Computer Aided Modeling and Post Processing with NASTRAN Analysis

Computer aided engineering systems are invaluable tools in performing NASTRAN finite element analysis. These techniques are implemented in both the pre-processing and post-processing phases of the NASTRAN analysis. The finite element model development, or pre-processing phase, was automated with a computer aided modeling program called Supertabl, and the review and interpretation of the results of the NASTRAN analysis, or post-processing phase, was automated with a computer aided plotting program called Output Display. An intermediate program, Nasplot, which was developed in-house, has also helped to cut down on the model checkout time and reduce errors in the model. An interface has been established between the finite element computer aided engineering system and the Learjet computer aided design system whereby data can be transferred back and forth between the two. These systems have significantly improved productivity and the ability to perform NASTRAN analysis in response to product development requests.

Boroughs, R. R.↗

NASA NTRS1989

A computationally efficient modelling of laminar separation bubbles

The goal is to accurately predict the characteristics of the laminar separation bubble and its effects on airfoil performance. Toward this end, a computational model of the separation bubble was developed and incorporated into the Eppler and Somers airfoil design and analysis program. Thus far, the focus of the research was limited to the development of a model which can accurately predict situations in which the interaction between the bubble and the inviscid velocity distribution is weak, the so-called short bubble. A summary of the research performed in the past nine months is presented. The bubble model in its present form is then described. Lastly, the performance of this model in predicting bubble characteristics is shown for a few cases.

Dini, Paolo↗

DOE OSTI2024

A Method for Producing Hierarchical and Statistically Calibrated Predictions of Nuclear Material Properties from Existing Models

Computer vision-based analysis of micrographs of nuclear materials is an emerging technique for property prediction, synthetic route identification, and other material analysis tasks. These analysis tasks play a pivotal role in many material characterization applications such as signature development for treaty verification, process optimization, etc. The backbone in many of the recent computer vision-based techniques is a deep learning model, which takes a fixed-size set of pixels and provides a class prediction for that set of pixels. For example, previous work developed a deep convolutional neural network (CNN) to predict the synthetic route from a 256 px x 256 px patch taken from a larger image of uranium ore concentrates. In this work, we present several methods for first calibrating these models in a manner that they can provide accurate probabilities of their predictions’ veracity, and several methods of combining these probabilities. Overall, the combination of these two steps into a pipeline allows for full-image and even full-sample (where a sample has many images) predictions with associated confidence values. Finally, we show that one can also use the patch predictions and confidence to produce a visualization to map predicted constituents through the image. Results and examples for predicting and mapping uranium ore concentrates’ synthetic process from imagery will be presented.

artificial intelligence↗

NASA NTRS1994

A comparison of turbulence models in computing multi-element airfoil flows

Four different turbulence models are used to compute the flow over a three-element airfoil configuration. These models are the one-equation Baldwin-Barth model, the one-equation Spalart-Allmaras model, a two-equation k-omega model, and a new one-equation Durbin-Mansour model. The flow is computed using the INS2D two-dimensional incompressible Navier-Stokes solver. An overset Chimera grid approach is utilized. Grid resolution tests are presented, and manual solution-adaptation of the grid was performed. The performance of each of the models is evaluated for test cases involving different angles-of-attack, Reynolds numbers, and flap riggings. The resulting surface pressure coefficients, skin friction, velocity profiles, and lift, drag, and moment coefficients are compared with experimental data. The models produce very similar results in most cases. Excellent agreement between computational and experimental surface pressures was observed, but only moderately good agreement was seen in the velocity profile data. In general, the difference between the predictions of the different models was less than the difference between the computational and experimental data.

Rogers, Stuart E.↗

NASA NTRS1974

A multiprocessor computer simulation model employing a feedback scheduler/allocator for memory space and bandwidth matching and TMR processing

A computer simulation model for a multiprocessor computer is developed that is useful for studying the problem of matching multiprocessor's memory space, memory bandwidth and numbers and speeds of processors with aggregate job set characteristics. The model assumes an input work load of a set of recurrent jobs. The model includes a feedback scheduler/allocator which attempts to improve system performance through higher memory bandwidth utilization by matching individual job requirements for space and bandwidth with space availability and estimates of bandwidth availability at the times of memory allocation. The simulation model includes provisions for specifying precedence relations among the jobs in a job set, and provisions for specifying precedence execution of TMR (Triple Modular Redundant and SIMPLEX (non redundant) jobs.

Bradley, D. B.↗

NASA NTRS1983

The structure of boron in boron fibres

The structure of noncrystalline, chemically vapour-deposited boron fibres was investigated by computer modelling the experimentally obtained X-ray diffraction patterns. The diffraction patterns from the models were computed using the Debye scattering equation. The modelling was done utilizing the minimum nearest-neighbour distance, the density of the model, and the broadening and relative intensity of the various peaks as boundary conditions. The results suggest that the fibres consist of a continuous network of randomly oriented regions of local atomic order, about 2 nm in diameter, containing boron atoms arranged in icosahedra. Approximately half of these regions have a tetragonal structure and the remaining half a distorted rhombohedral structure. The model also indicates the presence of many partial icosahedra and loose atoms not associated with any icosahedra. The partial icosahedra and loose atoms indicated in the present model are in agreement with the relaxing sub-units which have been suggested to explain the anelastic behavior of fibre boron and the loosely bound boron atoms which have been postulated to explain the strengthening mechanism in boron fibres during thermal treatment.

Bhardwaj, J.↗

DOE OSTI2023

A reacting multiphase computational flow model for 2,3-butanediol synthesis in industrial-scale bioreactors

The microbe, Zymomonas mobilis, can efficiently convert sugars to 2,3 butanediol (BDO), an important intermediate for downstream chemical products, only in a well-controlled microaerated environment. However, controlling oxygen distribution in industrial-scale bioreactors is challenging, and at-scale BDO production is hard to optimize using traditional engineering methods. This study takes a step towards addressing this problem through a computational model for reacting multiphase flows in large-scale bioreactors. A phenomenological metabolic model was first developed and validated against experiments, and then it was coupled to a multiphase computational fluid dynamics (CFD) solver using a subcycling algorithm for simulating long conversion times (~30 hours). Large-scale (~500 m 3 ) bubble column simulations using this coupled approach demonstrated a 25% improvement in BDO yield with low sparging rates (0.002 m/s) and low height-to-diameter ratio (0.875) compared to a baseline bubble column (35 m height, 5 m diameter) with a superficial gas velocity of 0.06 m/s.

09 BIOMASS FUELS↗

NASA NTRS2004

Discharge Chamber Primary Electron Modeling Activities in Three-Dimensions

Designing discharge chambers for ion thrusters involves many geometric configuration decisions. Various decisions will impact discharge chamber performance with respect to propellant utilization efficiency, ion production costs, and grid lifetime. These hardware design decisions can benefit from the assistance of computational modeling. Computational modeling for discharge chambers has been limited to two-dimensional codes that leveraged symmetry for interpretation into three-dimensional analysis. This paper presents model development activities towards a three-dimensional discharge chamber simulation to aid discharge chamber design decisions. Specifically, of the many geometric configuration decisions toward attainment of a worthy discharge chamber, this paper focuses on addressing magnetic circuit considerations with a three-dimensional discharge chamber simulation as a tool. With this tool, candidate discharge chamber magnetic circuit designs can be analyzed computationally to gain insight into factors that may influence discharge chamber performance such as: primary electron loss width in magnetic cusps, cathode tip position with respect to the low magnetic field volume, definition of a low magnetic field region, and maintenance of a low magnetic field region across the grid span. Corroborating experimental data will be obtained from mockup hardware tests. Initially, simulated candidate magnetic circuit designs will resemble previous successful thruster designs. To provide opportunity to improve beyond previous performance benchmarks, off-design modifications will be simulated and experimentally tested.

Steuber, Thomas J.↗

DOE OSTI2023

(Project 18-15502) Reducing Uncertainty in Radionuclide Transport Prediction Using Multiple Environmental Tracers (Final Report)

In order to successfully site and design a nuclear waste disposal facility, DOE scientists are required to show safe containment of the radioactive waste for up to 1 million years. A significant hurdle to accurately and convincingly demonstrating disposal safety is predicting the fate of radioactive elements once they enter the groundwater system surrounding the repository. These predictions are often made with computer models, which contain accurate physics of groundwater movement and chemical reactions that occur during groundwater flow. As computer power increases, the physics and chemistry of these computer simulators can become more and more realistic and the physically based error decreases. However, the ability of these computer models to provide accurate predictions in a specific place, over long time periods, requires the scientists and engineers to know the subsurface properties of the Earth that control groundwater movement. In particular, groundwater scientists and engineers need to know the groundwater fluid velocity, which can change over time and strongly vary with location within the groundwater system. Because the Earth’s subsurface cannot be directly seen, and can only be sampled at drilling locations, the properties of the groundwater system are never known completely, and computer models of groundwater transport will always have some amount of uncertainty. This project’s principal goal was to use chemicals and isotope “tracers”, which have been introduced to the groundwater system by natural processes over long time periods, to help inform computer models of the groundwater velocity and subsurface properties. The goal was to calculate how much better predictions of groundwater transport were when these “tracers” were used to inform the computer models.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Quantum-classical computation of Schwinger model dynamics using quantum computers

We present a quantum-classical algorithm to study the dynamics of the two-spatial-site Schwinger model on IBM's quantum computers. Using rotational symmetries, total charge, and parity, the number of qubits needed to perform computation is reduced by a factor of ~5, removing exponentially large unphysical sectors from the Hilbert space. Our work opens an avenue for exploration of other lattice quantum field theories, such as quantum chromodynamics, where classical computation is used to find symmetry sectors in which the quantum computer evaluates the dynamics of quantum fluctuations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Multiscale modeling and computation of optically manipulated nano devices

We present a multiscale modeling and computational scheme for optical-mechanical responses of nanostructures. The multi-physical nature of the problem is a result of the interaction between the electromagnetic (EM) field, the molecular motion, and the electronic excitation. To balance accuracy and complexity, we adopt the semi-classical approach that the EM field is described classically by the Maxwell equations, and the charged particles follow the Schrödinger equations quantum mechanically. To overcome the numerical challenge of solving the high dimensional multi-component many-body Schrödinger equations, we further simplify the model with the Ehrenfest molecular dynamics to determine the motion of the nuclei, and use the Time-Dependent Current Density Functional Theory (TD-CDFT) to calculate the excitation of the electrons. This leads to a system of coupled equations that computes the electromagnetic field, the nuclear positions, and the electronic current and charge densities simultaneously. In the regime of linear responses, the resonant frequencies initiating the out-of-equilibrium optical-mechanical responses can be formulated as an eigenvalue problem. A self-consistent multiscale method is designed to deal with the well separated space scales. The isomerization of azobenzene is presented as a numerical example.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Modeling betatron radiation using particle-in-cell codes for plasma wakefield accelerator diagnostics

The analysis of plasma wakefield acceleration experimental measurements, particularly in the characterization of photons emitted through the betatron radiation mechanism, requires the development of accurate numerical models. These computational models are crucial for supporting modern instrumentation designed to measure the single-shot, double-differential angular-energy radiation spectra resulting from interactions between beams and plasmas. Motivated by the needs of such applications, this paper presents detailed numerical models of betatron radiation generated in beam-plasma acceleration experiments. These models are based on the integration of the Liénard-Wiechert (LW) potentials, applied to computed particle trajectories. The particle trajectories are generated using three distinct methods: first, by tracking particles through idealized fields in the blowout regime of PWFA; second, by obtaining trajectories using the fast quasistatic particle-in-cell (PIC) code quickpic; and third, obtaining trajectories from the fully self-consistent PIC code osiris. To ensure the accuracy and reliability of these models, the paper includes various benchmark tests using analytical expressions, as well as employing the PIC code epoch, which takes an alternative approach by using a Monte Carlo quantum electrodynamics (QED)-based radiation model. Additionally, the paper presents simulations of the expected experimental betatron radiation spectra, taking into account parameters relevant to PWFA and plasma photocathode experiments at the SLAC FACET-II facility.

Yadav, M. [University of California, Los Angeles, ↗

NASA NTRS1979

Development of a Model and Computer Code to Describe Solar Grade Silicon Production Processes

The program aims at developing mathematical models and computer codes based on these models, which allow prediction of the product distribution in chemical reactors for converting gaseous silicon compounds to condensed-phase silicon. The major interest is in collecting silicon as a liquid on the reactor walls and other collection surfaces. Two reactor systems are of major interest, a SiCl4/Na reactor in which Si(l) is collected on the flow tube reactor walls and a reactor in which Si(l) droplets formed by the SiCl4/Na reaction are collected by a jet impingement method. During this quarter the following tasks were accomplished: (1) particle deposition routines were added to the boundary layer code; and (2) Si droplet sizes in SiCl4/Na reactors at temperatures below the dew point of Si are being calculated.

Srivastava, R.↗