Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “sparse solvers”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

At least 181 records · Page 10

Parallel Preconditioning for CFD Problems on the CM-5

Up to today, preconditioning methods on massively parallel systems have faced a major difficulty. The most successful preconditioning methods in terms of accelerating the convergence of the iterative solver such as incomplete LU factorizations are notoriously difficult to implement on parallel machines for two reasons: (1) the actual computation of the preconditioner is not very floating-point intensive, but requires a large amount of unstructured communication, and (2) the application of the preconditioning matrix in the iteration phase (i.e. triangular solves) are difficult to parallelize because of the recursive nature of the computation. Here we present a new approach to preconditioning for very large, sparse, unsymmetric, linear systems, which avoids both difficulties. We explicitly compute an approximate inverse to our original matrix. This new preconditioning matrix can be applied most efficiently for iterative methods on massively parallel machines, since the preconditioning phase involves only a matrix-vector multiplication, with possibly a dense matrix. Furthermore the actual computation of the preconditioning matrix has natural parallelism. For a problem of size n, the preconditioning matrix can be computed by solving n independent small least squares problems. The algorithm and its implementation on the Connection Machine CM-5 are discussed in detail and supported by extensive timings obtained from real problem data.

Simon, Horst D.↗

An incremental strategy for calculating consistent discrete CFD sensitivity derivatives

In this preliminary study involving advanced computational fluid dynamic (CFD) codes, an incremental formulation, also known as the 'delta' or 'correction' form, is presented for solving the very large sparse systems of linear equations which are associated with aerodynamic sensitivity analysis. For typical problems in 2D, a direct solution method can be applied to these linear equations which are associated with aerodynamic sensitivity analysis. For typical problems in 2D, a direct solution method can be applied to these linear equations in either the standard or the incremental form, in which case the two are equivalent. Iterative methods appear to be needed for future 3D applications; however, because direct solver methods require much more computer memory than is currently available. Iterative methods for solving these equations in the standard form result in certain difficulties, such as ill-conditioning of the coefficient matrix, which can be overcome when these equations are cast in the incremental form; these and other benefits are discussed. The methodology is successfully implemented and tested in 2D using an upwind, cell-centered, finite volume formulation applied to the thin-layer Navier-Stokes equations. Results are presented for two laminar sample problems: (1) transonic flow through a double-throat nozzle; and (2) flow over an isolated airfoil.

Korivi, Vamshi Mohan↗

A parallel and performance portable implementation of a full-field crystal plasticity model

We have developed a parallel implementation of an Elasto-Viscoplastic Fast Fourier Transform-based (EVPFFT) micromechanical solver to enable computationally efficient crystal plasticity modeling for polycrystalline materials. Our primary focus lies in achieving performance portability, allowing a single EVPFFT implementation to run optimally on various homogeneous architectures, including multi-core Central Processing Units (CPUs), as well as on heterogeneous computer architectures comprising multi-core CPUs and Graphics Processing Units (GPUs) from different vendors. To accomplish this goal, we have leveraged MATAR, a C++ software library that simplifies the creation and utilization of multidimensional dense or sparse matrix and array data structures. These data structures are designed to be portable across diverse architectures through the use of Kokkos, a performance-portable library. Additionally, we have employed the Message Passing Interface (MPI) to efficiently distribute the computational workload among processors. The heFFTe (Highly Efficient FFT for Exascale) library is used to facilitate the performance portability of the fast Fourier transforms (FFTs) computation. The computational performance of EVPFFT is evaluated and presented in terms of parallel scalability and simulation runtime on different high-performance computing (HPC) architectures. As a result, the utility of the developed framework to efficiently simulate the micro-mechanical fields in polycrystalline microstructures in engineering applications is discussed.

36 MATERIALS SCIENCE↗

Evidence for the 3D Radiative Effects of Boundary-Layer Clouds From Observations of Direct and Diffuse Surface Solar Fluxes

Numerical experiments have revealed the importance of horizontal transport of light in the presence of clouds (“3D effects”), with consequences for climate, weather, and solar resource availability predictions. Yet, analysis of 3D effects from observations remain sparse because of the difficulty to isolate the effect of horizontal transport in radiation measurements. In this study, we provide observational evidence for 3D effects based on the direct-diffuse partition of surface solar fluxes. It is compared to outputs from the ecRad radiative transfer scheme run on retrieved cloud profiles. Furthermore, the direct-beam calculation takes careful account of the field-of-view of the pyrheliometer to ensure consistency between observed and modeled direct fluxes. Only the solver that accounts for 3D effects is able to reproduce the observed mean direct-diffuse partition as a function of solar zenith angle and cloud cover, in particular at large solar zenith angles where cloud sides intercept most of the direct beam.

54 ENVIRONMENTAL SCIENCES↗

Real-space solution to the electronic structure problem for nearly a million electrons

We report a Kohn–Sham density functional theory calculation of a system with more than 200 000 atoms and 800 000 electrons using a real-space high-order finite-difference method to investigate the electronic structure of large spherical silicon nanoclusters. Our system of choice was a 20 nm large spherical nanocluster with 202 617 silicon atoms and 13 836 hydrogen atoms used to passivate the dangling surface bonds. To speed up the convergence of the eigenspace, we utilized Chebyshev-filtered subspace iteration, and for sparse matrix–vector multiplications, we used blockwise Hilbert space-filling curves, implemented in the PARSEC code. For this calculation, we also replaced our orthonormalization + Rayleigh–Ritz step with a generalized eigenvalue problem step. We utilized all of the 8192 nodes (458 752 processors) on the Frontera machine at the Texas Advanced Computing Center. We achieved two Chebyshev-filtered subspace iterations, yielding a good approximation of the electronic density of states. Our work pushes the limits on the capabilities of the current electronic structure solvers to nearly 106 electrons and demonstrates the potential of the real-space approach to efficiently parallelize large calculations on modern high-performance computing platforms.

Chemistry↗

Analog Systems for Edge Optimization

Over the past decade, analog computing has the subject of substantial research interest providing a path toward improved computational efficiency in the post-Dennard era. Analog matrix vector multiplication (MVM) accelerators provide a popular approach given the ubiquity of MVM operations in numerous applications. However, historically analog computing systems can struggle with applications requiring high precision due to the inherent susceptibility of these systems to analog non-idealities. Therefore, prior work on analog systems has focused either on applications known to be tolerant of limited precision (e.g., neural network inference), or using expensive techniques to emulate high-precision using many analog MVM operations. In this work, we propose an alternative approach. Motivated by recent advances in inexact nonlinear solvers and optimizers, we explore the potential of co-designing optimization algorithms which can take full advantage of the fundamentally inexact analog MVM operations. To enable these co-designed algorithms we also develop a general mathematical theory of the precision and energy efficiency of analog operations, and a new system architecture for tightly-coupled analog and digital computation. Finally, we examine the applicability of analog computing to a wider class of symmetric positive definite systems and find potential in using analog operations as a sparse approximate inverse preconditioner. With these core innovations, this project provides a path toward effectively implementing optimization algorithms on power-constrained autonomous and semi-autonomous systems.

97 MATHEMATICS AND COMPUTING↗

Development of a steady potential solver for use with linearized, unsteady aerodynamic analyses

A full potential steady flow solver (SFLOW) developed explicitly for use with an inviscid unsteady aerodynamic analysis (LINFLO) is described. The steady solver uses the nonconservative form of the nonlinear potential flow equations together with an implicit, least squares, finite difference approximation to solve for the steady flow field. The difference equations were developed on a composite mesh which consists of a C grid embedded in a rectilinear (H grid) cascade mesh. The composite mesh is capable of resolving blade to blade and far field phenomena on the H grid, while accurately resolving local phenomena on the C grid. The resulting system of algebraic equations is arranged in matrix form using a sparse matrix package and solved by Newton's method. Steady and unsteady results are presented for two cascade configurations: a high speed compressor and a turbine with high exit Mach number.

Hoyniak, Daniel↗

Implicit Formulation of Muscle Dynamics in OpenSim

Astronauts lose bone and muscle mass during spaceflight. Exercise countermeasure is the primary method for counteracting bone and muscle mass loss in space. New spacecraft exercise device concepts are currently being developed for the NASAs new crew exploration vehicle. The NASA Digital Astronaut Project (DAP) uses computational modeling to help determine if the new exercise devices will be effective as countermeasures. The NASA Digital Astronaut Project is developing the ability to utilize predictive simulation to provide insight into the change in kinematics and kinetics with a change in device and gravitational environment (1-g versus 0-g). For example, in space exercise the subject's body weight is applied in addition to the loads prescribed for musculoskeletal maintenance. How and where these loads are applied obviously directly impacts bone and tissue loads. Additionally, due to space vehicle structural requirements, exercise devices are often placed on vibration isolation systems. This changes the apparent impedance or stiffness of the device as seen by the user. Data collection under these conditions is often impractical and limited. Predictive modeling provides a means to have a virtual subject to test hypotheses. Predictive simulation provides a virtual subject for which we are able to perform studies such as sensitivity to device loading and vibration isolation without the need for laboratory kinematic or kinetic test data.Direct Collocation optimization provides an efficient means to perform task based optimization and predictive modeling. It is relatively straight forward to structure a physical exercise task in a Direct Collocation mathematical formulation: perform a motion such that you start at an initial pose, achieve a given amount of deflection i.e a squat, return to the initial pose, and minimize muscle activation cost. Direct Collocation is advantageous in that it does not require numerical integration to evaluate the objective function. Instead, the system dynamics are transformed to discrete time and the optimizer is constrained such that the solution is not considered to be a valid unless the dynamic equations are satisfied at all time points. The simulation and optimization are effectively done simultaneously. Due to the implicit integration, time steps can be more coarse than in a differential equation solver. In a gait scenario this means that that the model constraints and cost function are evaluated at 100 nodes in the gait cycle versus 10,000 integration steps in a variable-step forward dynamic simulation. Furthermore, no time is wasted on accurate simulations of movements that are far from the optimum. Constrained optimization algorithms require a Jacobian matrix that contains the partial derivatives of each of the dynamic constraints with respect to of each of the state and control variables at all time points. This is a large but sparse matrix. An implicit dynamics formulation requires computation of the dynamic residuals f as a function of the states x and their derivatives, and controls u:f(x, dxdt, u) 0If the dynamics of musculoskeletal system are formulated implicitly, the Jacobian elements are often available analytically, eliminating the need for numerical differentiation; this is obviously computationally advantageous. Additionally, implicit formulation of musculoskeletal dynamics do not suffer from singularities from low mass bodies, zero muscle activation, or other stiff system or

physical exercise↗

Sparse Linear Algebra Toolkit for Computational Aerodynamics

Finding solutions to sparse linear systems of equations is an essential step in Computational Engineering applications of interest to NASA. Linear systems of equations are composed and solved in almost every computational engineering application. The characteristics of linear systems vary greatly from one application to another. Accordingly, there are a wide variety of methods for the solution of linear systems of equations. The operations and methods prepared by the authors are focused on linear systems of interest to NASA, primarily those associated with Computational Fluid Dynamics (CFD), Aeroelasticity, and Aeroacoustics. The Sparse Linear Algebra Toolkit (SLAT) is a coordinated collection of software featuring operations, methods, and data structures that are useful when solving sparse linear systems of equations on modern computer architectures. The implemented operations and methods are designed and tuned for parallelism in shared memory, in distributed memory, and across the hybrid combination of distributed-shared memory. The toolkit includes novel methods and implementations for modern architectures and facilitates development of new approaches for meeting NASA’s evolving computational engineering challenges using evolving computer architectures that are not available in vendor libraries. In this paper, significant features and interfaces within SLAT are presented and verified for simulations performed with NASA’s CFD solver, FUN3D. The runtime and scaling performance of the Generalized Minimum Residual (GMRES) method implemented in SLAT is analyzed for the linear subproblems within the solution of turbulent Navier-Stokes equations employed in the simulation of high-lift configurations. Prior to this work, the SPARSKIT GMRES implementation was the only Krylov subspace method available within FUN3D. A strong scaling study shows the SLAT GMRES implementation facilitates accurate Reynolds-averaged Navier-Stokes CFD solutions between 15% and 56% faster than the SPARSKIT GMRES implementation.

Stephen L Wood↗

Physics informed deep neural network embedded in a chemical transport model for the Amazon rainforest

Secondary organic aerosols (SOA) are fine particles in the atmosphere, which interact with clouds, radiation and affect the Earth’s energy budget. SOA formation involves chemistry in gas phase, aqueous aerosols, and clouds. Simulating these chemical processes involve solving a stiff set of differential equations, which are computationally expensive steps for three-dimensional chemical transport models. Deep neural networks (DNNs) are universal function approximators that could be used to represent the complex nonlinear changes in aerosol physical and chemical processes; however, key challenges such as generalizability to extended time periods, preservation of mass balance, simulating sparse model outputs, and maintaining physical constraints have limited their use in atmospheric chemistry. Here, we develop an approach of using a physics-informed DNN that overcomes previous such challenges and demonstrates its applicability for the chemical formation processes of isoprene epoxydiol SOA (IEPOX-SOA) over the Amazon rainforest. The DNN is trained with data generated by simulating IEPOX-SOA over the entire atmospheric column, using the Weather Research and Forecasting Model coupled with Chemistry (WRF-Chem). The trained DNN is then embedded within WRF-Chem to replace the computationally expensive default solver of IEPOX-SOA formation. The trained DNN predictions generalizes well with the default model simulation of the IEPOX-SOA mass concentrations and its size distribution (20 size bins) over several days of simulations in both dry and wet seasons. The embedded DNN reduces the computational expense of WRF-Chem by a factor of 2. Our approach shows promise in terms of application to other computationally expensive chemistry solvers in climate models.

54 ENVIRONMENTAL SCIENCES↗

Graph decomposition techniques for solving combinatorial optimization problems with variational quantum algorithms

The quantum approximate optimization algorithm (QAOA) has the potential to approximately solve complex combinatorial optimization problems in polynomial time. However, current noisy quantum devices cannot solve large problems due to hardware constraints. In this work, we develop an algorithm that decomposes the QAOA input problem graph into a smaller problem and solves MaxCut using QAOA on the reduced graph. The algorithm requires a subroutine that can be classical or quantum—in this work, we implement the algorithm twice on each graph. One implementation uses the classical solver Gurobi in the subroutine and the other uses QAOA. We solve these reduced problems with QAOA. On average, the reduced problems require only approximately 1/10 of the number of vertices than the original MaxCut instances. Furthermore, the average approximation ratio of the original MaxCut problems is 0.75, while the approximation ratios of the decomposed graphs are on average of 0.96 for both Gurobi and QAOA. With this decomposition, we are able to measure optimal solutions for ten 100-vertex graphs by running single-layer QAOA circuits on the Quantinuum trapped-ion quantum computer H1-1, sampling each circuit only 500 times. This approach is best suited for sparse, particularly k-regular graphs, as k-regular graphs on n vertices can be decomposed into a graph with at most $\frac{nk}{k+1}$ vertices in polynomial time. Further reductions can be obtained with a potential trade-off in computational time. In conclusion, while this paper applies the decomposition method to the MaxCut problem, it can be applied to more general classes of combinatorial optimization problems.

97 MATHEMATICS AND COMPUTING↗

Distributed memory compiler methods for irregular problems: Data copy reuse and runtime partitioning

Outlined here are two methods which we believe will play an important role in any distributed memory compiler able to handle sparse and unstructured problems. We describe how to link runtime partitioners to distributed memory compilers. In our scheme, programmers can implicitly specify how data and loop iterations are to be distributed between processors. This insulates users from having to deal explicitly with potentially complex algorithms that carry out work and data partitioning. We also describe a viable mechanism for tracking and reusing copies of off-processor data. In many programs, several loops access the same off-processor memory locations. As long as it can be verified that the values assigned to off-processor memory locations remain unmodified, we show that we can effectively reuse stored off-processor data. We present experimental data from a 3-D unstructured Euler solver run on iPSC/860 to demonstrate the usefulness of our methods.

Das, Raja↗

Polarized Bidirectional Reflectance of Optically Thick Sparse Particulate Layers: an Efficient Numerically Exact Radiative-Transfer Solution

We describe a simple yet efficient numerical algorithm for computing polarized bidirectional reflectance of an optically thick (semi-infinite), macroscopically flat layer composed of statistically isotropic and mirror symmetric random particles. The spatial distribution of the particles is assumed to be sparse, random, and statistically uniform. The 44 Stokes reflection matrix is calculated by iterating the Ambartsumian's vector nonlinear integral equation. The result is a numerically exact solution of the vector radiative transfer equation and as such fully satisfies the energy conservation law and the fundamental reciprocity relation. Since this technique bypasses the computation of the internal radiation field, it is very fast and highly accurate. The FORTRAN implementation of the technique is publicly available on the World Wide Web at http://www.giss.nasa.gov/staff/ mmishchenko/brf. It can be combined with several existing computer programs providing the requisite single-scattering properties of spherical or morphologically complex particles and applied to a wide range of optical characterization problems. Benchmark results obtained with this program can be used for testing alternative solvers of the vector radiative transfer equation.

radiative transfer↗

Investigating Low-Altitude Constellations of Ad-Hoc Lunar PNT System for Distributed Spacecraft Autonomy

In this study, we examine a low-altitude Lunar Position, Navigation, and Timing (LPNT) constellations and the localization performance of Centralized Extended Kalman Filter (CEKF) and Decentralized Extended Kalman Filter (DEKF) algorithms. The primary investigation involves a 100-node swarm operating at a 100 km altitude, in contrast to previous studies that examined a 21-node asset in a frozen-orbit at 5,500 km. The autonomous operation of large-scale swarm is based on two-way Inter-Satellite Link (ISL) measurements, which involve pseudoranges and relative velocities among swarm nodes. We perform a numerical assessment of the two filtering approaches, utilizing ‘fully sampled’ measurements from all available assets as well as ‘two ISL’ measurements where each spacecraft is restricted to only two antennas. This research includes an analysis of CEKF under 2-ISL constraints and evaluates the performance of DEKF in a 100-node swarm, which has not been explored in previous studies. In addition, we examine the impact of increasing the sampling frequency for DEKF, showing that the update cycle can be shortened from a 10-minute interval. A novel approach for ‘2-ISL limited’ DEKF will also be introduced, using a matching formulation that exhaustively enumerates all potential matches. This study provides valuable insights into large-scale distributed swarm operations, considering various filter configurations, sampling frequencies, matching strategies, and scalability of CEKF and DEKF for low-altitude LPNT applications. The Lunar PNT technology plays a key role in providing reliable and robust navigation services on the Moon's surface and the South pole, where the primary Lunar missions are planned. To support upcoming Lunar missions, including small satellites from NASA's Commercial Lunar Payload Services program, the Lunar PNT system must be adaptable to smaller platforms like CubeSats. Driven by the growing involvement of public and private exploration partnerships, the traditional low Earth orbit missions are shifting to beyond geosynchronous orbit [1]. These upcoming missions aim to foster a sustainable and innovative exploration program, in collaboration with commercial and international partners, to facilitate human expansion throughout the solar system and return new knowledge and opportunities to Earth [2]. As part of this trend, there are increasing efforts to utilize science missions in Lunar orbit to develop a non-dedicated and ad-hoc PNT network system. Two traditional approaches, the Deep Space Network (DSN) and the weak signal Global Positioning System (GPS), are established deep-space navigation technologies for missions beyond the geosynchronous orbit. Beginning in 1958, the DSN was developed to communicate with the Explorer 1 spacecraft based on the use of radiometric tracking in spacecraft navigation [3]. The DSN is capable of providing nearly unfettered coverage to spacecraft beyond low-Earth orbit (LEO), however, increased space mission volume has created concerns about future expectations of DSN usage for spacecraft navigation [4]. For cislunar mission applications, the position accuracy using DSN achieves 100 m (3σ) with at least three geometrically diverse ground stations when using radiometric tracking alone [5]. The DSN's dependence on Earth-based ground stations restricts its operational capabilities to periods of Earth visibility. This limitation, coupled with its poor localization performance, renders the DSN unsuitable for future lunar missions that demand continuous tracking and precise positioning. To satisfy the increasing requirements of DSN in Lunar applications, spacecrafts are also required to improve their onboard antenna power and efficiency of the transmission. However, there is an important aggregate cost trade between adding capabilities to every spacecraft and adding to a capacity on the ground that serves multiple spacecraft [6]. A weak GPS system can provide PNT service while the user spacecraft is bound to the Moon, leveraging a single, steerable high gain antenna with the relatively narrow beam which includes all the sources in its field of view [7]. However, the higher the altitude the receiver is above the GPS constellations, the poorer and the weaker are the relative geometry and the received signal powers, respectively, leading to a significant navigation accuracy reduction [8]. The transmitted power becomes weaker with increasing distance from the Earth as well as signals tracked from one of the side lobes of the GPS antenna pattern. As a results, the number of visible satellites and relative geometric condition of the GPS satellites at very high altitude drops dramatically and reduces the navigation solution accuracy. Therefore, the weak GPS system is also not an ideal way to provide PNT service to upcoming Lunar missions when considering its limited geometric condition and the recued navigation accuracy. Another navigation approach on the Moon is being developed, similar to the Global Navigation Satellite System (GNSS) on Earth, aiming to offer navigation service with continuous 24/7 coverage across the entire Lunar surface. For example, lunar communications relay and navigation systems (LCRNS) by NASA and Lunar navigation satellite systems (LNSS) by JAXA are designed to serve as dedicated Position, Navigation, and Timing (PNT) systems for the Moon. However, designing a dedicated LNSS and PNT service involves additional challenges, which are unique to the lunar environment, including limited payload capacity for the CubeSat platform, i.e., the size, weight, and power (SWaP) of the onboard clock, limited lunar ground monitoring stations, and limited financial investment as compared to the legacy Earth-GPS [9]. NASA’s focus on utilizing CubeSat platforms on the Moon leads to an alternative Lunar navigation platform that leverages the existing Lunar science and exploration assets. The small satellites used in Lunar missions can be used to create a low-cost, autonomous, ad-hoc, and on-demand mission-centric Lunar PNT swarm capable of providing PNT services to these low-cost lunar missions [10]. As upcoming Lunar missions will often operate at low-altitude about 30 km to 100 km for scientific observations and mapping purposes, the low-altitude orbital constellations could be employed to create an ad-hoc Lunar PNT system. However, several issues must be addressed, such as the instability of these orbits, which often require maintenance or are only suitable for short-duration missions, operating for fewer than 90 days. Additionally, at an altitude of 100 km, the satellites have a limited period during which they are above the horizon and capable of providing PNT service to users. The implementation of a non-dedicated, ad-hoc Lunar navigation constellation facilitates on-demand PNT services. A preliminary study of ad-hoc Lunar PNT system was conducted using 21 spacecraft in 5,5000 km altitude frozen orbits to test its feasibility and a basic performance of orbital asset localization among ad-hoc Lunar constellations in small satellites format [10]. These swarm assets are designed for autonomous localization with minimal Earth interaction, reducing dependency on bandwidth and ground resources. The design in [10] demonstrated the feasibility of a decentralized PNT approach, specifically employing a DEKF approach for state estimation, which helps minimize onboard operating costs. The DEKF method distributes computation across individual satellites, which lightens the computational load while maintaining accuracy in orbit ephemeris and clock offsets, similar to centralized systems [11]. In a follow-on study [12], each spacecraft was limited to 2 communications antennae, forcing the selection of measurements and scheduling spacecraft activities to perform the measurements. A matching algorithm is implemented to select the best measurements and schedule position estimation updates. The decentralized localization performance is also investigated with increasing levels of network degradation for swarm assets considering the impact of intermittent and permanent communication failure, to demonstrate the robustness and fidelity of the decentralized Lunar PNT service [13]. This study confirmed that the ad-hoc PNT constellations in frozen orbit are highly robust and resilient to communication failures. However, unlike frozen orbit swarm assets, the low-altitude satellites have a limited ground view at an altitude of 100 km, where the ad-hoc Lunar constellation consists of 98 low-altitude satellites, evenly distributed across seven circular polar orbital planes, alongside two satellites in a frozen orbit at an altitude of 5,500 km (Figure 1). Therefore, the number of satellites visible to ground users is significantly limited in low-altitude orbit constellations. As each visibility of a spacecraft remains intact for only a few ticks before it moves out of the field of view, the ground user encounters challenges in maintaining continuous navigation service, resulting in sparse availability and provision of Lunar PNT system. Consequently, service availability is primarily restricted to the Lunar South Pole region (Figure 2). Given these limitations and concerns, the localization performance of low-altitude swarm assets will be assessed in this study. We focus on the investigation of the localization performance of low-altitude swarm assets and ground users near the Lunar South Pole. The overall flow of the Lunar PNT simulation incorporates the DEKF approach of asset localization and the weighted least-squares approach in user localization (Figure 3). The autonomous Lunar PNT simulation is primarily implemented in MATLAB, where the DEKF based on the matching scheduler is implemented with Google’s OR-tools as a model builder and Gurobi optimization tool as a backend solver. The General Mission Analysis Tool (GMAT) is utilized to generate ephemeris data for swarm assets, and accounts for satellite orbital details, mass, and perturbations like solar radiation pressure and drag coefficients. Each ephemeris dataset is produced in the Moon International Celestial Reference Frame (ICRF) inertial coordinate system. For state estimation, the distributed swarm assets rely on two-way Inter-Satellite Link (ISL) measurements, which involve tracking pseudoranges and relative velocities between visible satellites and anchor nodes during each observation. Numerical evaluations of the decentralized localization process are conducted to demonstrate the feasibility of the low-altitude PNT system in providing reliable navigation services. The main approach involves using DEKF and CEKF to localize 100 satellites in low-altitude constellations, where the CEKF is implemented to serve as a baseline for comparing the performance of distributed algorithms. In both cases, we evaluate ‘fully sampled’ measurements from all available assets, and ‘two ISL’ measurements when spacecraft are constrained to have only two antennas. We test four estimation techniques: CEKF fully sampled, CEKF two ISL, DEKF fully sampled, and DEKF two ISL filters. As the DEKF update cycle is comprised of network setup, communication, and computations, a global broadcast network and 2-way ISL network setup will take from 4 to 6 minutes as maximum [12]. In this simulation, the DEKF update cycle is set to 10 minutes, including a 4-minute latency for obtaining and computing the actual measurement updates. We experiment an increased update cycle to demonstrate the feasibility and evaluate the impact on localization performance using various tuning values for measurement noise covariances (Figures 4 and 5). By comparing centralized and decentralized approaches using a matching algorithm, we analyze the influence of cross-correlation factors in the covariance matrix, assuming 100% reliability of all assets and measurements. The increased frequency and the adjustments of tuning parameters reveal distinct error patterns between the two scenarios. The localization accuracy of the swarm assets and ground users is assessed by taking the median error across 100 assets and one ground user (84.9°S, 137.5°E) over 7-day simulation period (Table 1). Since the user localization accuracy is significantly affected by the performance of the swarm assets, it is crucial to maintain high localization accuracy within the swarm. This study will continue to explore decentralized filtering for autonomous LPNT operations, with further investigation of an 'iterative' matching approach which enumerates every valid matching pair, planned for the following month.

Yeji Kim↗

GeoThermalCloud: Cloud Fusion of Big Data and Multi-Physics Models using Machine Learning for Discovery, Exploration, and Development of Hidden Geothermal Resources

The primary goals of this project are exploring hidden geothermal resources in the U.S.A. and designing profitable enhanced geothermal systems (EGS). Many processes and parameters control geothermal exploration and energy production from geothermal fields. Diverse datasets (e.g., geology, geochemistry, geophysics, satellite, airborne geophysics) are available to help characterize subsurface geothermal conditions. Sparse and multi-scale characteristics of these datasets prohibit properly leveraging these datasets for geothermal exploration and profitable EGS design. Recent advancements in machine learning (ML) promise to resolve these issues. The tremendous challenges and risks of geothermal exploration and production bring the demand for novel ML methods and tools that can (1) analyze large field datasets, (2) assimilate model simulations (large inputs and outputs), (3) process sparse datasets, (4) perform transfer learning (between sites with different exploratory levels), (5) extract hidden geothermal signatures in the field and simulation data, (6) label geothermal resources and processes, (7) identify high-value data acquisition targets, and (8) guide geothermal exploration and production by selecting optimal exploration, production, and drilling strategies. To address these necessities, ML-based geothermal resources exploration and enhanced geothermal systems (EGS) design tools have been developed. The exploration tool is called GeoThermalCloud and EGS design tool is called GeoDT-ML. GeoThermalCloud (https://github.com/SmartTensors/GeoThermalCloud.jl) utilizes a LANL unsupervised ML platform called SmartTensors (https://tensors.lanl.gov/) to automate data analyses and interpretations by extracting hidden signatures to identify geothermal prospects. Also, it enables the identification of critical measurements needed to identify geothermal resource signatures. Alternatively, GeoDT-ML (https://github.com/SmartTensors/GeoThermalCloud.jl/tree/master/EGS) is an ML-based alternative to GeoDT (https://github.com/GeoDesignTool/GeoDT.git), a fast, simplified multi-physics solver to evaluate EGS project designs in uncertain geologic systems. GeoDT-ML leverages recent advances in deep learning and high-performance computing. It is a faster and simpler version of GeoDT. To make this project a success, we used capabilities of LANL, PNNL, Google, Stanford, and Julia Computing. We analyzed eight datasets of the U.S.A. using GeothermalCloud and demonstrated potential highly prospective geothermal resources and identified key factors defining highly prospective sites. The first data set includes 44 locations in southwest New Mexico and 18 geological, hydrogeological, geophysical, geothermal, geochemical attributes. We defined low- and medium-temperature hydrothermal systems and discovered a new highly prospective site. The second data set analyzed 18 shallow water chemistry attributes at 14,342 locations in the Great Basin. It demarcated modestly, moderately, and highly prospective sites including key attributes for each type of prospectivity. The third data set analyzed Utah FORGE data including satellite (InSAR), geophysical (gravity, seismic), geochemical, and geothermal attributes. Here, we performed prospectivity analysis to identify future drilling locations using geological, geochemical, and geophysical attributes. Maps of temperature at depth and heat flow are constructed based on the available data. Prospectivity maps were generated, and drilling locations were proposed for future geothermal field exploration. The fourth data set analyzed 21 attributes at 120 locations in Tularosa Basin, New Mexico; data comes from past play fairway analyses in this region. ML analyses identified geothermal signatures associated with modestly, moderately, and highly hydrothermal systems. We also defined dominant attributes and spatial distribution of the geothermal signatures. The fifth, sixth, seventh, and eighth datasets include Tohatchi Springs, New Mexico, Hawaii, Brady site, Nevada, and EGS Collab, respectively. Moreover, we coupled GeothermalCloud and magnetotellurics data to pinpoint drilling locations for developing geothermal projects in the Tularosa Basin, New Mexico. GeothermalCloud found potential prospective locations for geothermal resources near White Sands Missile Range and McGregor Range at Fort Bliss. Magnetotellurics data determined the potential depth (~1800m) of geothermal prospects at McGregor Range based on apparent resistivity structures/layers in the subsurface. The McGregor Range consists of three resistivity layers and two resistivity structures. Magnetotellurics data also helps identify that the western portion of the McGregor Range has thick and low-resistivity earth materials. The low resistivity to the west is most likely for a fault system. Assuming temperature is consistent with a geothermal reservoir, the west-central part of the McGregor Range has the highest geothermal potential because of the increase in porosity and associated permeability attributed to the interpreted fault system. Also, we devised a coupling strategy between a process model and GeothermalCloud to characterize hydrogeological conditions and geothermal conditions, respectively. The process model characterizes hydrogeological and geothermal conditions on highly prospective geothermal sites provided by GeothermalCloud. We developed a physics-informed neural network (PINN) version of the Burns equation that can be easily coupled with GeothermalCloud. Furthermore, we performed an optimal design decision maximizing the economic value of an EGS power plant. This study optimized the range of well spacing between injection and production wells maximizing net present value in dollars (NPV). For this task, we used the GeoDT to simulate the Utah FORGE EGS development cycle from the initial well design to the end of production. Next, we accomplished another crucial task, which is predicting permeability of geothermal reservoirs. Predicting permeability of geothermal reservoirs is a non-trivial task because of huge computational runtime of simulation and lack of measurements. To avoid these limitations, we used easy-to-measure chemical concentrations in the subsurface as measurement data and convolutional neural network based ML model of a high-fidelity model. Next, we predicted permeability using Markov chain Monte Carlo simulation. We found that Markov chain Monte Carlo simulation predicts permeability with a high certainty if the prediction zone in the simulation area has chemical concentration data. Finally, we analyzed the DOE funded INGENIOUS and GeoDAWN projects data. For discovering hidden geothermal systems in the Great Basin, the INGENIOUS project accumulated old data, collected new data, and released them in 2022. The dataset includes a total of 24 geological, geophysical, and geochemical attributes. Data resolution and scale significantly vary prohibiting an appropriate usage. To avoid such limitations, we brought all data in the same resolution and scale by applying the inverse distance weighting interpolation technique for predicting data in unsampled locations. Subsequently, we analyzed LiDAR data of the GeoDAWN project. We received data in tiles format. The DOE’s overarching goal is to use ML on LiDAR data for finding favorable geological structures (e.g., step up faults in Brady, Nevada). To serve the purpose, we need to label favorable geologic structures that correspond to LiDAR data. We wrote an algorithm to label the LiDAR data with the favorable geologic structures.

15 GEOTHERMAL ENERGY↗

Uncertainty Quantification for Multiphase Computational Fluid Dynamics Closure Relations with a Physics-Informed Bayesian Approach

Multiphase Computational Fluid Dynamics (MCFD) based on the two-fluid model is considered a promising tool to model complex two-phase flow systems. MCFD simulation can predict local flow features without resolving interfacial information. As a result, the MCFD solver relies on closure relations to describe the interaction between the two phases. Those empirical or semi-mechanistic closure relations constitute a major source of uncertainty for MCFD predictions. In this paper, we leverage a physics-informed uncertainty quantification (UQ) approach to inversely quantify the closure relations’ model form uncertainty in a physically consistent manner. This proposed approach considers the model form uncertainty terms as stochastic fields that are additive to the closure relation outputs. Combining dimensionality reduction and Gaussian processes, the posterior distribution of the stochastic fields can be effectively quantified within the Bayesian framework with the support of experimental measurements. As this UQ approach is fully integrated into the MCFD solving process, the physical constraints of the system can be naturally preserved in the UQ results. Here, in a case study of adiabatic bubbly flow, we demonstrate that this UQ approach can quantify the model form uncertainty of the MCFD interfacial force closure relations, thus effectively improving the simulation results with relatively sparse data support.

42 ENGINEERING↗

Novel Solver Algorithms for Nearly Singular Linear Systems Arising in Combustion Modelling

Direct Numerical Simulations of realistic combustion devices are extremely challenging due to the wide separation of scales in the simulation, for example an internal combustion (IC) engine chamber, and the flame thickness of a high-pressure flame. The PeleLMeX solver uses adaptive mesh refinement (AMR) to evolve multi-species reacting flows in the low Mach number limit at the Exascale and relies on an embedded boundary (EB) approach to represent complex geometries. In that framework, the EB geometries often give rise to very small cut-cells along the boundary, which translate into extreme ill-conditioning of the pressure-projection, with eigenvalues that span 15-16 orders of magnitude. In this talk, we focus on the case of a typical IC piston bowl geometry for which we present on a novel approach towards solving these nearly singular linear systems with ILU-based, C-AMG smoothers on massively parallel architectures. In particular, we use scaling and equilibration algorithms to handle the non-normality of the upper triangular factors. This enables us to approximate the highly sequential triangular solve algorithm, embedded in the AMG smoothing-solve phase, with Jacobi iterations. This approximation can be written as a convergent Neumann series whose terms are composed of highly parallel sparse matrix vector multiplications. The result is an algorithm that substantially decreases setup and solve time, compared to state-of-the-art, for these challenging linear systems.

combustion modelling↗

Physics-Guided, Physics-Informed, and Physics-Encoded Neural Networks and Operators in Scientific Computing: Fluid and Solid Mechanics

Abstract Advancements in computing power have recently made it possible to utilize machine learning and deep learning to push scientific computing forward in a range of disciplines, such as fluid mechanics, solid mechanics, materials science, etc. The incorporation of neural networks is particularly crucial in this hybridization process. Due to their intrinsic architecture, conventional neural networks cannot be successfully trained and scoped when data are sparse, which is the case in many scientific and engineering domains. Nonetheless, neural networks provide a solid foundation to respect physics-driven or knowledge-based constraints during training. Generally speaking, there are three distinct neural network frameworks to enforce the underlying physics: (i) physics-guided neural networks (PgNNs), (ii) physics-informed neural networks (PiNNs), and (iii) physics-encoded neural networks (PeNNs). These methods provide distinct advantages for accelerating the numerical modeling of complex multiscale multiphysics phenomena. In addition, the recent developments in neural operators (NOs) add another dimension to these new simulation paradigms, especially when the real-time prediction of complex multiphysics systems is required. All these models also come with their own unique drawbacks and limitations that call for further fundamental research. This study aims to present a review of the four neural network frameworks (i.e., PgNNs, PiNNs, PeNNs, and NOs) used in scientific computing research. The state-of-the-art architectures and their applications are reviewed, limitations are discussed, and future research opportunities are presented in terms of improving algorithms, considering causalities, expanding applications, and coupling scientific and deep learning solvers.

Computer Science↗