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At least 1,765 records · Page 98

A fast mollified impulse method for biomolecular atomistic simulations

Classical integration methods for molecular dynamics are inherently limited due to resonance phenomena occurring at certain time-step sizes. The mollified impulse method can partially avoid this problem by using appropriate filters based on averaging or projection techniques. However, existing filters are computationally expensive and tedious in implementation since they require either analytical Hessians or they need to solve nonlinear systems from constraints. In this work we follow a different approach based on corotation for the construction of a new filter for (flexible) biomolecular simulations. The main advantages of the proposed filter are its excellent stability properties and ease of implementation in standard softwares without Hessians or solving constraint systems. By simulating multiple realistic examples such as peptide, protein, ice equilibrium and ice–ice friction, the new filter is shown to speed up the computations of long-range interactions by approximately 20%. The proposed filtered integrators allow step sizes as large as 10 fs while keeping the energy drift less than 1% on a 50 ps simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

OPTIMADE, an API for exchanging materials data

Abstract The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

A divergence-free constrained magnetic field interpolation method for scattered data

An interpolation method to evaluate magnetic fields, given its unstructured and scattered magnetic data, is presented. The method is based on the reconstruction of the global magnetic field using a superposition of orthogonal functions. The coefficients of the expansion are obtained by minimizing a cost function defined as the L2 norm of the difference between the ground truth and the reconstructed magnetic field evaluated on the training data. The divergence-free condition is incorporated as a constraint in the cost function, allowing the method to achieve arbitrarily small errors in the magnetic field divergence. An exponential decay of the approximation error is observed and compared with the less favorable algebraic decay of local splines. Compared to local methods involving computationally expensive search algorithms, the proposed method exhibits a significant reduction of the computational complexity of the field evaluation, while maintaining a small error in the divergence even in the presence of magnetic islands and stochasticity. Finally, applications to the computation of Poincaré sections using data obtained from numerical solutions of the magnetohydrodynamic equations in toroidal geometry are presented and compared with local methods currently in use.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Simulating plasma wave propagation on a superconducting quantum chip

Quantum computers may one day enable the efficient simulation of strongly coupled plasmas that lie beyond the reach of classical computation in regimes where quantum effects are important and the scale separation is large. Here, in this article, we take a first step toward efficient simulation of quantum plasmas by demonstrating linear plasma wave propagation on a superconducting quantum chip. Using high-fidelity and highly expressive device-native gates, combined with an error-mitigation technique, we simulate the scattering of laser pulses from inhomogeneous plasmas. Our approach is made feasible by the identification of a suitable local spin model whose excitations mimic plasma waves, and whose circuit implementation requires a lower gate count than other proposed approaches that would require a future fault-tolerant quantum computer. This work opens avenues to study more complicated phenomena that cannot be simulated efficiently on classical computers, such as nonlinear quantum dynamics when strongly coupled plasmas are driven out of equilibrium.

general physics↗

Computable and Operationally Meaningful Multipartite Entanglement Measures

Multipartite entanglement is an essential resource for quantum communication, quantum computing, quantum sensing, and quantum networks. The utility of a quantum state |ψ$\rangle$ for these applications is often directly related to the degree or type of entanglement present in |ψ$\rangle$. Therefore, efficiently quantifying and characterizing multipartite entanglement is of paramount importance. Here, in this work, we introduce a family of multipartite entanglement measures, called concentratable entanglements. Several well-known entanglement measures are recovered as special cases of our family of measures, and hence we provide a general framework for quantifying multipartite entanglement. We prove that the entire family does not increase, on average, under local operations and classical communications. We also provide an operational meaning for these measures in terms of probabilistic concentration of entanglement into Bell pairs. Finally, we show that these quantities can be efficiently estimated on a quantum computer by implementing a parallelized SWAP test, opening up a research direction for measuring multipartite entanglement on quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The ParFlow Sandtank: An interactive educational tool making invisible groundwater visible

Physical aquifer models are a highly effective teaching tool for hydrology education, however they come with inherent limitations that include the high cost to purchase, the static configuration of the model materials, the time required to visualize hydrogeological phenomena, and the effort to reset and clean them over time. To address these and other limitations, we have developed an interactive computer simulation of a physical aquifer model called the ParFlow Sandtank. In this gamified interface, users run the simulation using a familiar web-app like interface with sliders and buttons while learning real hydrologic concepts. Our user interface allows participants to dive into the world of hydrology, understanding assumptions about model parameters such as hydraulic conductivity, making decisions about inputs to groundwater aquifer systems such as pumping rates, visualizing outputs such as stream flow, transport, and saturation, and exploring various factors that impact real environmental systems such as climate change. The ParFlow Sandtank has already been used in a variety of educational settings with more than 9,000 users per year, and we feel this emerging educational tool can be used broadly in educational environments and can be scaled-up to provide greater accessibility for students and educators. Here we present the capabilities and workflow of the ParFlow Sandtank, two use cases, and additional tools and custom templates that have been developed to support and enhance the reach of the ParFlow Sandtank.

54 ENVIRONMENTAL SCIENCES↗

Further development of the dynamic gas temperature measurement system. Volume 2: Computer program user's manual

The Dynamic Gas Temperature Measurement System compensation software accepts digitized data from two different diameter thermocouples and computes a compensated frequency response spectrum for one of the thermocouples. Detailed discussions of the physical system, analytical model, and computer software are presented in this volume and in Volume 1 of this report under Task 3. Computer program software restrictions and test cases are also presented. Compensated and uncompensated data may be presented in either the time or frequency domain. Time domain data are presented as instantaneous temperature vs time. Frequency domain data may be presented in several forms such as power spectral density vs frequency.

Stocks, Dana R.↗

CSM research: Methods and application studies

Computational mechanics is that discipline of applied science and engineering devoted to the study of physical phenomena by means of computational methods based on mathematical modeling and simulation, utilizing digital computers. The discipline combines theoretical and applied mechanics, approximation theory, numerical analysis, and computer science. Computational mechanics has had a major impact on engineering analysis and design. When applied to structural mechanics, the discipline is referred to herein as computational structural mechanics. Complex structures being considered by NASA for the 1990's include composite primary aircraft structures and the space station. These structures will be much more difficult to analyze than today's structures and necessitate a major upgrade in computerized structural analysis technology. NASA has initiated a research activity in structural analysis called Computational Structural Mechanics (CSM). The broad objective of the CSM activity is to develop advanced structural analysis technology that will exploit modern and emerging computers, such as those with vector and/or parallel processing capabilities. Here, the current research directions for the Methods and Application Studies Team of the Langley CSM activity are described.

Knight, Norman F., Jr.↗

Cumulative reports and publications through December 31, 1989

A complete list of reports from the Institute for Computer Applications in Science and Engineering (ICASE) is presented. The major categories of the current ICASE research program are: numerical methods, with particular emphasis on the development and analysis of basic numerical algorithms; control and parameter identification problems, with emphasis on effectual numerical methods; computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, structural analysis, and chemistry; computer systems and software, especially vector and parallel computers, microcomputers, and data management. Since ICASE reports are intended to be preprints of articles that will appear in journals or conference proceedings, the published reference is included when it is available.

Source record↗

Review of Research into the Concept of the Microblowing Technique for Turbulent Skin Friction Reduction

A new technology for reducing turbulent skin friction, called the Microblowing Technique (MBT), is presented. Results from proof-of-concept experiments show that this technology could potentially reduce turbulent skin friction by more than 50% of the skin friction of a solid flat plate for subsonic and supersonic flow conditions. The primary purpose of this review paper is to provide readers with information on the turbulent skin friction reduction obtained from many experiments using the MBT. Although the MBT has a penalty for obtaining the microblowing air associated with it, some combinations of the MBT with suction boundary layer control methods are an attractive alternative for a real application. Several computational simulations to understand the flow physics of the MBT are also included. More experiments and computational fluid dynamics (CFD) computations are needed for the understanding of the unsteady flow nature of the MBT and the optimization of this new technology.

Source record↗

Progress on Optimizing Wind Farms and Rotor Designs Using Adjoints

Modern wind plants are increasingly tasked with multiple performance objectives. In addition to designing plants that maximize power output and minimize the levelized cost of energy (LCOE), the design and operation of wind plants is increasingly influenced by challenges regarding grid integration of variable generation renewables. This places a growing emphasis on making wind plants more controllable and predictable. WindSE is a Reynolds-averaged Navier-Stokes (RANS) model designed around analytical gradient and adjoint methods, with the ability to capture terrain-induced effects, as shown in Figure 1. The recent addition of an unsteady solver with an actuator line method (ALM) and ongoing work to enable massively parallel optimizations gives it a unique niche to explore coupled plant-level controls and design problems. This code is an open source python package built on the FEniCS framework that utilizes fast, parallel PETSc solvers to model fluid flow throughout wind-farm scale domains. Two recent studies performed using WindSE demonstrate the capability to optimize under a wide variety of flow conditions and objective functions. In the first, we present an optimization focused on modifying the layout of a wind farm with a fixed number of turbines for maximum total power output [1]. This study highlights the ability to quickly perform simulations using the steady Navier-Stokes solver combined with rotors represented as actuator disks while also stressing the importance of capturing terrain-induced effects. Gradient-based optimization using the RANS equations is viable due to the inclusion of efficiently computed adjoint derivatives. We interpret the physical results of the optimal layout and also discuss the computational cost of scaling to larger problems. In the second study, we present the capabilities of the unsteady Navier-Stokes solver, where rotor-blade profiles represented by actuator lines are optimized to enhance wake steering effects and overall power production [2]. We quantify the wind plant performance gains obtained from this type of simultaneous control co-design optimization as compared to optimizing the blade design and yaw independently. Figure 2 shows the differences between a baseline two-turbine system and an optimized system where we fine-tune the blade chord profile. Results and challenges from each study are quickly summarized and used to motivate the current development efforts within WindSE. Current and future work is focused on enabling higher-resolution studies with more degrees of freedom through parallelization of both the simulation and optimization algorithms. We present benchmarking results to show that WindSE performs well in both weak- and strong-scaling tests and further demonstrate that the optimizer obtains the same convergence rates in both shared- and distributed-memory environments. Using larger wind farms, we can study deep-array effects within an optimization context, allowing the use of objective functions that have been previously unstudied. As an example, we present ongoing work on a blockage metric which characterizes the loss of available kinetic energy due to wake effects from multiple upstream turbines.

adjoint optimization↗

Development of Waste Inventory for Probabilistic Performance Assessment Modeling - 19361

Estimation of radioactive waste inventory is a key initial step in the development of an environmental fate and transport model for performance assessment (PA) of radioactive waste sites. PA model output is often sensitive to parameters that represent inventory as a source term, yet estimation is a difficult problem. Inventory estimation for a probabilistic performance assessment (PPA) is related to, but distinct from, that performed for waste excavation, characterization, and offsite disposal. The latter appropriately focuses on obtaining the most detailed information possible on specific hazards and locations; however, these questions cannot be fully answered without intrusive site characterization efforts. This type of characterization is often not feasible when assembling information regarding a source term in a PPA model. Development of waste inventory for a PPA is one piece of a larger hierarchical model. The physical process model represented by Goldsim computer code represents one level of the hierarchy, and the second level of the hierarchy involves estimation of inputs such as inventory, transport, and risk parameters. The estimation of inputs is not a straightforward problem. The parameters of a computer model often do not have an equivalence to the physical quantities they describe, and estimation of the physical quantities themselves can be difficult due to limitations of available information. Inventory information for the West Valley Site in upstate New York is based on data from historical shipping and disposal forms. In the 1990's, the West Valley Demonstration Project (WVDP) compiled information from existing databases and historical waste records into one complete modern database. A conceptual model was then applied and used with recorded information to characterize the waste mass and radionuclide composition for each waste burial. Information was ultimately aggregated over all waste records to estimate the mass of each radionuclide within each trench, hole, or caisson. Three decades later, we revisit the master database, make updates with newly-identified information, and incorporate the conceptual model previously used for inventory estimation in the hierarchical modeling framework. We characterize uncertainty using probability distributions for waste mass and radionuclide composition at the individual shipment or individual burial level. Uncertainty incorporated at the lowest level of the hierarchy is ultimately carried through to uncertainty in PPA model endpoints. Sensitivity analysis of early model results is then applied to identify influential inputs and guide subsequent efforts towards parameters that drive risk. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Deep Learning-based Surrogate Model for Efficient Reservoir Simulation in Large-scale Geological Carbon Storage: Application in IBDP Dataset

This project introduces an advanced deep learning (DL)-based surrogate modeling approach to enhance the efficiency and accuracy of large-scale geological carbon storage (GCS) simulations. Using the Illinois Basin Decatur Project (IBDP) dataset as training data, the study employs a residual U-Net architecture to predict critical state variables such as pressure and CO₂ saturation, as well as CO₂ plume migration. By incorporating key geological parameters (e.g., porosity, permeability, and rock facies) and physics-informed inputs like the diffusive time of flight and time step, the DL model effectively reduces computational complexity while maintaining robust physical constraints. Compared to traditional simulators like Eclipse, the DL model achieves remarkable accuracy, with a root mean square error (RMSE) of 1.57 psi for pressure and 0.007 for saturation, and dramatically reduces computational time from hours to just 69.9 seconds for 50-step simulations. These results demonstrate the potential of innovative DL methodologies to improve the predictivity and operational efficiency of GCS simulations, providing a reliable foundation for decision-making in CCS operations. Supported by the SMART initiative, this project underscores the success of leveraging computational innovations to advance CCS technologies.

advanced deep learning↗

Ensemble of Thermostatically Controlled Loads: Statistical Physics Approach

Thermostatically Controlled Loads (TCL), e.g. air-conditioners and heaters, are by far the most wide-spread consumers of electricity. Normally the devices are calibrated to provide the so-called bang-bang control of temperature - changing from on to off , and vice versa, depending on temperature. Aggregation of a large group of similar devices into a statistical ensemble is considered, where the devices operate following the same dynamics subject to stochastic perturbations and randomized, Poisson on/off switching policy. We analyze, using theoretical and computational tools of statistical physics, how the ensemble relaxes to a stationary distribution and establish relation between the re- laxation and statistics of the probability flux, associated with devices' cycling in the mixed (discrete, switch on/off , and continuous, temperature) phase space. This allowed us to derive and analyze spec- trum of the non-equilibrium (detailed balance broken) statistical system. and uncover how switching policy affects oscillatory trend and speed of the relaxation. Relaxation of the ensemble is of a practical interest because it describes how the ensemble recovers from significant perturbations, e.g. forceful temporary switching o aimed at utilizing flexibility of the ensemble in providing "demand response" services relieving consumption temporarily to balance larger power grid. We discuss how the statistical analysis can guide further development of the emerging demand response technology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Parametric study of grid size, time step and turbulence modeling on Navier-Stokes computations over airfoils

An upwind-biased implicit approximate factorization algorithm is applied to several steady and unsteady turbulent flows. The thin layer form of the compressible Navier-Stokes equation is used. Both the flux vector splitting and flux difference splitting methods are used to determine fluxes, and the results are compared. Flux difference splitting predicts results more accurately than flux vector splitting on a given mesh size, but, in its present implementation, is more severely limited by the maximum CFL number for unsteady time accurate flows. Physical aspects of the computations are also examined. An equilibrium turbulent boundary layer model computes generally better steady and unsteady results than a nonequilibrium model when there is little to no boundary layer separation. Conversely, when a significant region of separation exists, the nonequilibrium model performs in better agreement with experiment.

Rumsey, Christopher L.↗

Holodeck Testbed Project

The main objective of the Holodeck Testbed is to create a cost effective, realistic, and highly immersive environment that can be used to train astronauts, carry out engineering analysis, develop procedures, and support various operations tasks. Currently, the Holodeck testbed allows to step into a simulated ISS (International Space Station) and interact with objects; as well as, perform Extra Vehicular Activities (EVA) on the surface of the Moon or Mars. The Holodeck Testbed is using the products being developed in the Hybrid Reality Lab (HRL). The HRL is combining technologies related to merging physical models with photo-realistic visuals to create a realistic and highly immersive environment. The lab also investigates technologies and concepts that are needed to allow it to be integrated with other testbeds; such as, the gravity offload capability provided by the Active Response Gravity Offload System (ARGOS). My main two duties were to develop and animate models for use in the HRL environments and work on a new way to interface with computers using Brain Computer Interface (BCI) technology. On my first task, I was able to create precise computer virtual tool models (accurate down to the thousandths or hundredths of an inch). To make these tools even more realistic, I produced animations for these tools so they would have the same mechanical features as the tools in real life. The computer models were also used to create 3D printed replicas that will be outfitted with tracking sensors. The sensor will allow the 3D printed models to align precisely with the computer models in the physical world and provide people with haptic/tactile feedback while wearing a VR (Virtual Reality) headset and interacting with the tools. Getting close to the end of my internship the lab bought a professional grade 3D Scanner. With this, I was able to replicate more intricate tools at a much more time-effective rate. The second task was to investigate the use of BCI to control objects inside the hybrid reality ISS environment. This task looked at using an Electroencephalogram (EEG) headset to collect brain state data that could be mapped to commands that a computer could execute. On this Task, I had a setback with the hardware, which stopped working and was returned to the vendor for repair. However, I was still able to collect some data, was able to process it, and started to create correlation algorithms between the electrical patterns in the brain and the commands we wanted the computer to carry out. I also carried out a test to investigate the comfort of the headset if it is worn for a long time. The knowledge gained will benefit me in my future career. I learned how to use various modeling and programming tools that included Blender, Maya, Substance Painter, Artec Studio, Github, and Unreal Engine 4. I learned how to use a professional grade 3D scanner and 3D printer. On the BCI Project I learned about data mining and how to create correlation algorithms. I also supported various demos including a live demo of the hybrid reality lab capabilities at ComicPalooza. This internship has given me a good look into engineering at NASA. I developed a more thorough understanding of engineering and my overall confidence has grown. I have also realized that any problem can be fixed, if you try hard enough, and as an engineer it is your job to not only fix problems but to embrace coming up with solutions to those problems.

Arias, Adriel↗

Information Power Grid: Distributed High-Performance Computing and Large-Scale Data Management for Science and Engineering

We use the term "Grid" to refer to distributed, high performance computing and data handling infrastructure that incorporates geographically and organizationally dispersed, heterogeneous resources that are persistent and supported. This infrastructure includes: (1) Tools for constructing collaborative, application oriented Problem Solving Environments / Frameworks (the primary user interfaces for Grids); (2) Programming environments, tools, and services providing various approaches for building applications that use aggregated computing and storage resources, and federated data sources; (3) Comprehensive and consistent set of location independent tools and services for accessing and managing dynamic collections of widely distributed resources: heterogeneous computing systems, storage systems, real-time data sources and instruments, human collaborators, and communications systems; (4) Operational infrastructure including management tools for distributed systems and distributed resources, user services, accounting and auditing, strong and location independent user authentication and authorization, and overall system security services The vision for NASA's Information Power Grid - a computing and data Grid - is that it will provide significant new capabilities to scientists and engineers by facilitating routine construction of information based problem solving environments / frameworks. Such Grids will knit together widely distributed computing, data, instrument, and human resources into just-in-time systems that can address complex and large-scale computing and data analysis problems. Examples of these problems include: (1) Coupled, multidisciplinary simulations too large for single systems (e.g., multi-component NPSS turbomachine simulation); (2) Use of widely distributed, federated data archives (e.g., simultaneous access to metrological, topological, aircraft performance, and flight path scheduling databases supporting a National Air Space Simulation systems}; (3) Coupling large-scale computing and data systems to scientific and engineering instruments (e.g., realtime interaction with experiments through real-time data analysis and interpretation presented to the experimentalist in ways that allow direct interaction with the experiment (instead of just with instrument control); (5) Highly interactive, augmented reality and virtual reality remote collaborations (e.g., Ames / Boeing Remote Help Desk providing field maintenance use of coupled video and NDI to a remote, on-line airframe structures expert who uses this data to index into detailed design databases, and returns 3D internal aircraft geometry to the field); (5) Single computational problems too large for any single system (e.g. the rotocraft reference calculation). Grids also have the potential to provide pools of resources that could be called on in extraordinary / rapid response situations (such as disaster response) because they can provide common interfaces and access mechanisms, standardized management, and uniform user authentication and authorization, for large collections of distributed resources (whether or not they normally function in concert). IPG development and deployment is addressing requirements obtained by analyzing a number of different application areas, in particular from the NASA Aero-Space Technology Enterprise. This analysis has focussed primarily on two types of users: the scientist / design engineer whose primary interest is problem solving (e.g. determining wing aerodynamic characteristics in many different operating environments), and whose primary interface to IPG will be through various sorts of problem solving frameworks. The second type of user is the tool designer: the computational scientists who convert physics and mathematics into code that can simulate the physical world. These are the two primary users of IPG, and they have rather different requirements. The results of the analysis of the needs of these two types of users provides a broad set of requirements that gives rise to a general set of required capabilities. The IPG project is intended to address all of these requirements. In some cases the required computing technology exists, and in some cases it must be researched and developed. The project is using available technology to provide a prototype set of capabilities in a persistent distributed computing testbed. Beyond this, there are required capabilities that are not immediately available, and whose development spans the range from near-term engineering development (one to two years) to much longer term R&D (three to six years). Additional information is contained in the original.

Johnston, William E.↗

Impact of ionizing radiation on superconducting qubit coherence

The practical viability of any qubit technology stands on long coherence times and high-fidelity operations, with the superconducting qubit modality being a leading example. However, superconducting qubit coherence is impacted by broken Cooper pairs, referred to as quasiparticles, with a density that is empirically observed to be orders of magnitude greater than the value predicted for thermal equilibrium by the Bardeen-Cooper-Schrieffer (BCS) theory of superconductivity. Previous work has shown that infrared photons significantly increase the quasiparticle density, yet even in the best isolated systems, it still remains higher than expected, suggesting that another generation mechanism exists. In this Letter, we provide evidence that ionizing radiation from environmental radioactive materials and cosmic rays contributes to this observed difference, leading to an elevated quasiparticle density that would ultimately limit superconducting qubits of the type measured here to coherence times in the millisecond regime. We further demonstrate that introducing radiation shielding reduces the flux of ionizing radiation and positively correlates with increased coherence time. Albeit a small effect for today’s qubits, reducing or otherwise mitigating the impact of ionizing radiation will be critical for realizing fault-tolerant superconducting quantum computers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗