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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.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Event Classifications on DNE2 Main Experiment Data using a Convolutional Neural Network Ensemble

The Dynamic Networks (DN) Experiment for FY24 (DNE2) is an experiment within DN with the goal of quantitatively evaluating the effectiveness of solutions developed so far by various researchers under the Low Yield Nuclear Monitoring (LYNM) program using a shared set of metrics and datasets. A key component of this experiment is the mimicking of a signature processing pipeline, and comparing currently accepted and standard-use processing methods to more state-of-the-art processes developed under DN. In this work, we focus specifically on the Event Characterization (EC) Focus Area (FA) of the pipeline, where a seismic event’s magnitude, yield and class are identified. We use Deep Learning (DL) to classify the type of events being processed as either earthquakes (EQs) or explosions (EXs) for three iterations of experiment datasets. The model is noticeably more confident and accurate in classifying explosions than earthquakes, reflecting a known shortcoming of the model, that being of a bias towards predicting explosions over earthquakes in the west coast due to training data biases.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1990

Moist convection and the vertical structure and water abundance of Jupiter's atmosphere

The cumulative effects of an ensemble of moist convective plumes on a conditionally unstable atmosphere are predicted by a model of moist convection on Jupiter in which the heating/cooling and drying/moistening of the environment occur through (1) compensating subsidence, (2) detrainment of updraft air at cloud tops, and (3) the evaporation and melting of falling condensate. Parahydrogen is transported as a passive tracer. Pure moist convective, mixed moist-dry convective, and primarily dry convective regimes are possible, depending on the assumed deep-water abundance, efficiency of condensate evaporation, and initial temperature profile.

Del Genio, Anthony D.↗
NASA NTRSDate not supplied

The Impact of Pixel Size on the Characterization of Deep Convective Clouds for Calibration

The NASA CERES project provides the scientific community the observed TOA SW and LW fluxes for climate monitoring and climate model validation. CERES utilizes hourly geostationary imager derived broadband fluxes, which rely on the channel radiances and associated cloud retrievals, are used to estimate the broadband fluxes between CERES observations. This requires stable and consistent cross-platform imager visible channel calibration. The CERES project utilizes deep convective clouds (DCC) as an invariant Earth target to both monitor the stability of sensors and for radiometric scaling. GSICS, an international collaboration, is also evaluating and implementing the DCC invariant target calibration methodology to provide consistent calibration coefficients across geostationary imagers anchored to the AquaMODIS or the NOAA-20 VIIRS calibration reference. Tropical DCC are the brightest, coldest, most Lambertian, top of the atmosphere Earth targets. The DCC invariant target calibration methodology relies on a large ensemble of tropical D CC-identified pixel-level reflectances, which are aggregated as probability density functions (PDF). By assuming the monthly PDF shape is otherwise consistent in time excepting shifts in reflectance caused by changes in the sensor calibration, the imager stability is monitored. Radiometric scaling is accomplished by ratioing the sensor pair DCC PDF reflectance values. The success of the DCC methodology relies on consistent PDF distributions. The goal of this study is to determine the impact of pixel resolution on the DCC reflectance distribution. Single SNPP-VIIRS 750-m and Landsat 8 OLI 30-m granules are aggregated to degrade the pixel resolution from the native level. The DCC pixels are identified using a BT threshold. Most of the brightest DCC pixels are also the coldest, although there are exceptions. It was found that increasing the BT threshold exponentially increased the number of darker pixels. The pixel resolution did not seem to impact the DCC reflectance PDF distribution for pixel resolutions less than 3 km, which suggests that imagers of varying pixel resolutions may be radiometrically scaled to each other using DCC targets.

DCC↗
DOE OSTI2022

Statistical characterization of experimental magnetized liner inertial fusion stagnation images using deep-learning-based fuel–background segmentation

Significant variety is observed in spherical crystal x-ray imager (SCXI) data for the stagnated fuel–liner system created in Magnetized Liner Inertial Fusion (MagLIF) experiments conducted at the Sandia National Laboratories Z-facility. As a result, image analysis tasks involving, e.g., region-of-interest selection (i.e. segmentation), background subtraction and image registration have generally required tedious manual treatment leading to increased risk of irreproducibility, lack of uncertainty quantification and smaller-scale studies using only a fraction of available data. We present a convolutional neural network (CNN)-based pipeline to automate much of the image processing workflow. This tool enabled batch preprocessing of an ensemble of N scans = 139 SCXI images across N exp = 67 different experiments for subsequent study. The pipeline begins by segmenting images into the stagnated fuel and background using a CNN trained on synthetic images generated from a geometric model of a physical three-dimensional plasma. The resulting segmentation allows for a rules-based registration. Our approach flexibly handles rarely occurring artifacts through minimal user input and avoids the need for extensive hand labelling and augmentation of our experimental dataset that would be needed to train an end-to-end pipeline. Here we also fit background pixels using low-degree polynomials, and perform a statistical assessment of the background and noise properties over the entire image database. Our results provide a guide for choices made in statistical inference models using stagnation image data and can be applied in the generation of synthetic datasets with realistic choices of noise statistics and background models used for machine learning tasks in MagLIF data analysis. We anticipate that the method may be readily extended to automate other MagLIF stagnation imaging applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

DiffESM: Conditional Emulation of Temperature and Precipitation in Earth System Models With 3D Diffusion Models

Earth system models (ESMs) are essential for understanding the interaction between human activities and the Earth's climate. However, the computational demands of ESMs often limit the number of simulations that can be run, hindering the robust analysis of risks associated with extreme weather events. While low-cost climate emulators have emerged as an alternative to emulate ESMs and enable rapid analysis of future climate, many of these emulators only provide output on at most a monthly frequency. This temporal resolution is insufficient for analyzing events that require daily characterization, such as heat waves or heavy precipitation. We propose using diffusion models, a class of generative deep learning models, to effectively downscale ESM output from a monthly to a daily frequency. Trained on a handful of ESM realizations, reflecting a wide range of radiative forcings, our DiffESM model takes monthly mean precipitation or temperature as input, and is capable of producing daily values with statistical characteristics close to ESM output. Combined with a low-cost emulator providing monthly means, this approach requires only a small fraction of the computational resources needed to run a large ensemble. We evaluate model behavior using a number of extreme metrics, showing that DiffESM closely matches the spatio-temporal behavior of the ESM output it emulates in terms of the frequency and spatial characteristics of phenomena such as heat waves, dry spells, or rainfall intensity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Early-time measure in eternal inflation

In a situation like eternal inflation, where our data is replicated at infinitely-many other space-time events, it is necessary to make a prior assumption about our location to extract predictions. The principle of mediocrity entails that we live at asymptotic late times, when the occupational probabilities of vacua has settled to a near-equilibrium distribution. In this paper we further develop the idea that we instead exist during the approach to equilibrium, much earlier than the exponentially-long mixing time. In this case we are most likely to reside in vacua that are easily accessed dynamically. Using first-passage statistics, we prove that vacua that maximize their space-time volume at early times have: 1. maximal ever-hitting probability; 2. minimal mean first-passage time; and 3. minimal decay rate. These requirements are succinctly captured by an early-time measure. The idea that we live at early times is a predictive guiding principle, with many phenomenological implications. First, our vacuum should lie deep in a funneled region, akin to folding energy landscapes of proteins. Second, optimal landscape regions are characterized by relatively short-lived vacua, with lifetime of order the de Sitter Page time. For our vacuum, this lifetime is ~ 10 130 years, which is consistent with the Standard Model estimate due to Higgs metastability. Third, the measure favors vacua with small, positive vacuum energy. This can address the cosmological constant problem, provided there are sufficiently many vacua in the entire ensemble of funnels. As a concrete example, we study the Bousso-Polchinski lattice of flux vacua, and find that the early-time measure favors lattices with the fewest number of flux dimensions. This favors compactifications with a large hierarchy between the lightest modulus and all other Kähler and complex structure moduli.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2003

Spectral Retrieval of Latent Heating Profiles from TRMM PR Data: Comparison of Look-Up Tables

The primary goal of the Tropical Rainfall Measuring Mission (TRMM) is to use the information about distributions of precipitation to determine the four dimensional (i.e., temporal and spatial) patterns of latent heating over the whole tropical region. The Spectral Latent Heating (SLH) algorithm has been developed to estimate latent heating profiles for the TRMM Precipitation Radar (PR) with a cloud- resolving model (CRM). The method uses CRM- generated heating profile look-up tables for the three rain types; convective, shallow stratiform, and anvil rain (deep stratiform with a melting level). For convective and shallow stratiform regions, the look-up table refers to the precipitation top height (PTH). For anvil region, on the other hand, the look- up table refers to the precipitation rate at the melting level instead of PTH. For global applications, it is necessary to examine the universality of the look-up table. In this paper, we compare the look-up tables produced from the numerical simulations of cloud ensembles forced with the Tropical Ocean Global Atmosphere (TOGA) Coupled Atmosphere-Ocean Response Experiment (COARE) data and the GARP Atlantic Tropical Experiment (GATE) data. There are some notable differences between the TOGA-COARE table and the GATE table, especially for the convective heating. First, there is larger number of deepest convective profiles in the TOGA-COARE table than in the GATE table, mainly due to the differences in SST. Second, shallow convective heating is stronger in the TOGA COARE table than in the GATE table. This might be attributable to the difference in the strength of the low-level inversions. Third, altitudes of convective heating maxima are larger in the TOGA COARE table than in the GATE table. Levels of convective heating maxima are located just below the melting level, because warm-rain processes are prevalent in tropical oceanic convective systems. Differences in levels of convective heating maxima probably reflect differences in melting layer heights. We are now extending our study to simulations of other field experiments (e.g. SCSMEX and ARM) in order to examine the universality of the look-up table. The impact of look-up tables on the retrieved latent heating profiles will also be assessed.

Shige, Shoichi↗
DOE OSTI2025

Enhancing Automotive Intrusion Detection Through Multi-Modal Fusion: A CAN FD-LiDAR Approach

As vehicles become smarter and more autonomous, they increasingly depend on advanced sensors and communication technologies to operate securely. However, such growing dependence on technology—whether it’s CAN (Controller Area Network) for internal communication or LiDAR (Light Detection and Ranging) for sensing the world around them—also expands the attack surface for the types of cyber attacks. Traditional intrusion detection systems (IDS) typically monitor these systems in isolation, limiting their ability to detect sophisticated, crosssystem attacks. To address this, we propose a multi-modal fusion approach that combines real-world CAN FD signals (from the HCRL dataset) with LiDAR features (from the nuScenes dataset) to enhance attack detection. Our method employs a twostage ensemble approach. Calibrated XGBoost and LightGBM models initially process CAN FD (Fuzzing Data) and LiDAR data independently, detecting timing anomalies and space abnormalities. They are subsequently logarithmically combined with a logistic regression meta-model along with 17 engineered features capturing cross-modal behavior, prediction conflicts, and nonlinear interactions. This approach achieves an AUC of 0.87 and an F1-score of 0.82, surpassing single-modality baselines and early fusion methods, at merely 2 ms inference latency. Compared with deep learning competitors, it is 3 times more efficient, providing a lightweight, interpretable, and real time solution to automotive cybersecurity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Deep Learning Provides Substantial Improvements to County‐Level Fire Weather Forecasting Over the Western United States

Abstract The recent wildfires in the western United States during 2018 and 2020 caused record‐breaking fire damage and casualties. Despite remarkable advances in fire modeling and weather forecasting, it remains challenging to anticipate catastrophic wildfire events and associated damage. One key missing component is a fire weather prediction system with sufficiently long lead time capable of providing useful regional details. Here, we develop a hybrid prediction model of wildfire danger called CFS with super resolution (CFS‐SR) as a proof of concept to fill that void. The CFS‐SR model is constructed by integrating the Climate Forecast System version 2 with a deep learning (DL) technique from Single Image Super Resolution, a method widely used in enhancing image resolution. We show that for the 2018–2019 fire season, the CFS‐SR model significantly improves accuracy in forecasting fire weather at lead times of up to 7 days with an enhanced spatial resolution up to 4 km. This level of high resolution provides county‐level fire weather forecast, making it more practical for allocating resources to mitigate wildfire danger. Our study demonstrates that a proper combination of ensemble climate predictions with DL techniques can boost predictability at finer spatial scales, increasing the utility of fire weather forecasts for practical applications.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2008

NASA Tech Briefs, October 2008

Topics covered include: Control Architecture for Robotic Agent Command and Sensing; Algorithm for Wavefront Sensing Using an Extended Scene; CO2 Sensors Based on Nanocrystalline SnO2 Doped with CuO; Improved Airborne System for Sensing Wildfires; VHF Wide-Band, Dual-Polarization Microstrip-Patch Antenna; Onboard Data Processor for Change-Detection Radar Imaging; Using LDPC Code Constraints to Aid Recovery of Symbol Timing; System for Measuring Flexing of a Large Spaceborne Structure; Integrated Formation Optical Communication and Estimation System; Making Superconducting Welds between Superconducting Wires; Method for Thermal Spraying of Coatings Using Resonant-Pulsed Combustion; Coating Reduces Ice Adhesion; Hybrid Multifoil Aerogel Thermal Insulation; SHINE Virtual Machine Model for In-flight Updates of Critical Mission Software; Mars Image Collection Mosaic Builder; Providing Internet Access to High-Resolution Mars Images; Providing Internet Access to High-Resolution Lunar Images; Expressions Module for the Satellite Orbit Analysis Program Virtual Satellite; Small-Body Extensions for the Satellite Orbit Analysis Program (SOAP); Scripting Module for the Satellite Orbit Analysis Program (SOAP); XML-Based SHINE Knowledge Base Interchange Language; Core Technical Capability Laboratory Management System; MRO SOW Daily Script; Tool for Inspecting Alignment of Twinaxial Connectors; An ATP System for Deep-Space Optical Communication; Polar Traverse Rover Instrument; Expert System Control of Plant Growth in an Enclosed Space; Detecting Phycocyanin-Pigmented Microbes in Reflected Light; DMAC and NMP as Electrolyte Additives for Li-Ion Cells; Mass Spectrometer Containing Multiple Fixed Collectors; Waveguide Harmonic Generator for the SIM; Whispering Gallery Mode Resonator with Orthogonally Reconfigurable Filter Function; Stable Calibration of Raman Lidar Water-Vapor Measurements; Bimaterial Thermal Compensators for WGM Resonators; Root Source Analysis/ValuStream[Trade Mark] - A Methodology for Identifying and Managing Risks; Ensemble: an Architecture for Mission-Operations Software; Object Recognition Using Feature-and Color-Based Methods; On-Orbit Multi-Field Wavefront Control with a Kalman Filter; and The Interplanetary Overlay Networking Protocol Accelerator.

Source record↗
DOE OSTI2022

Deep Learning for Simultaneous Inference of Hydraulic and Transport Properties

Abstract Identification of a heterogeneous conductivity field and reconstruction of a contaminant release history are key aspects of subsurface remediation. These two goals are achieved by combining model predictions with sparse and noisy hydraulic head and concentration measurements. Solution of this inverse problem is notoriously difficult due to, in part, high dimensionality of the parameter space and high computational cost of repeated forward solves. We use a convolutional adversarial autoencoder (CAAE) to parameterize a heterogeneous non‐Gaussian conductivity field via a low‐dimensional latent representation. A three‐dimensional dense convolutional encoder‐decoder (DenseED) network serves as a forward surrogate of the flow and transport model. The CAAE‐DenseED surrogate is fed into the ensemble smoother with multiple data assimilation (ESMDA) algorithm to sample from the Bayesian posterior distribution of the unknown parameters, forming a CAAE‐DenseED‐ESMDA inversion framework. The resulting CAAE‐DenseED‐ESMDA inversion strategy is used to identify a three‐dimensional contaminant source and conductivity field. A comparison of the inversion results from CAAE‐ESMDA with physical flow and transport simulator and from CAAE‐DenseED‐ESMDA shows that the latter yields accurate reconstruction results at the fraction of the computational cost of the former.

Zhou, Zitong↗
DOE OSTI2020

Filament-Free Bulk Resistive Memory Enables Deterministic Analogue Switching

Digital computing is nearing its physical limits as computing needs and energy consumption rapidly increase. Analogue-memory-based neuromorphic computing can be orders of magnitude more energy efficient at data-intensive tasks like deep neural networks, but has been limited by the inaccurate and unpredictable switching of analogue resistive memory. Filamentary resistive random access memory (RRAM) suffers from stochastic switching due to the random kinetic motion of discrete defects in the nanometer-sized filament. Here, this stochasticity is overcome by incorporating a solid electrolyte interlayer, in this case, yttria-stabilized zirconia (YSZ), toward eliminating filaments. Filament-free, bulk-RRAM cells instead store analogue states using the bulk point defect concentration, yielding predictable switching because the statistical ensemble behavior of oxygen vacancy defects is deterministic even when individual defects are stochastic. Both experiments and modeling show bulk-RRAM devices using TiO2-X switching layers and YSZ electrolytes yield deterministic and linear analogue switching for efficient inference and training. Bulk-RRAM solves many outstanding issues with memristor unpredictability that have inhibited commercialization, and can, therefore, enable unprecedented new applications for energy-efficient neuromorphic computing. Beyond RRAM, this work shows how harnessing bulk point defects in ionic materials can be used to engineer deterministic nanoelectronic materials and devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Deep learning of accurate force field of ferroelectric HfO 2

The discovery of ferroelectricity in HfO 2 -based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density nonvolatile memories. The functional performances of ferroelectrics are intimately related to their dynamic responses to external stimuli such as electric fields at finite temperatures. Molecular dynamics is an ideal technique for investigating dynamical processes on large length and time scales, though its applications to new materials are often hindered by the limited availability and accuracy of classical force fields. Here we present a deep neural network–based interatomic force field of HfO 2 learned from ab initio data using a concurrent learning procedure. The model potential is able to predict structural properties such as elastic constants, equation of states, phonon dispersion relationships, and phase transition barriers of various hafnia polymorphs with accuracy comparable with density functional theory calculations. Here, the validity of this model potential is further confirmed by the reproduction of experimental sequences of temperature-driven ferroelectric-paraelectric phase transitions of HfO 2 with isobaric-isothermal ensemble molecular dynamics simulations. We suggest a general approach to extend the model potential of HfO 2 to related material systems including dopants and defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2010

Reactive Sequencing for Autonomous Navigation Evolving from Phoenix Entry, Descent, and Landing

Virtual Machine Language (VML) is an award-winning advanced procedural sequencing language in use on NASA deep-space missions since 1997, and was used for the successful entry, descent, and landing (EDL) of the Phoenix spacecraft onto the surface of Mars. Phoenix EDL utilized a state-oriented operations architecture which executed within the constraints of the existing VML 2.0 flight capability, compatible with the linear "land or die" nature of the mission. The intricacies of Phoenix EDL included the planned discarding of portions of the vehicle, the complex communications management for relay through on-orbit assets, the presence of temporally indeterminate physical events, and the need to rapidly catch up four days of sequencing should a reboot of the spacecraft flight computer occur shortly before atmospheric entry. These formidable operational challenges led to new techniques for packaging and coordinating reusable sequences called blocks using one-way synchronization via VML sequencing global variable events. The coordinated blocks acted as an ensemble to land the spacecraft, while individually managing various elements in as simple a fashion as possible. This paper outlines prototype VML 2.1 flight capabilities that have evolved from the one-way synchronization techniques in order to implement even more ambitious autonomous mission capabilities. Target missions for these new capabilities include autonomous touch-and-go sampling of cometary and asteroidal bodies, lunar landing of robotic missions, and ultimately landing of crewed lunar vehicles. Close proximity guidance, navigation, and control operations, on-orbit rendezvous, and descent and landing events featured in these missions require elaborate abort capability, manifesting highly non-linear scenarios that are so complex as to overtax traditional sequencing, or even the sort of one-way coordinated sequencing used during EDL. Foreseeing advanced command and control needs for small body and lunar landing guidance, navigation and control scenarios, work began three years ago on substantial upgrades to VML that are now being exercised in scenarios for lunar landing and comet/asteroid rendezvous. The advanced state-based approach includes coordinated state transition machines with distributed decision-making logic. These state machines are not merely sequences - they are reactive logic constructs capable of autonomous decision making within a well-defined domain. Combined with the JPL's AutoNav software used on Deep Space 1 and Deep Impact, the system allows spacecraft to autonomously navigate to an unmapped surface, soft-contact, and either land or ascend. The state machine architecture enabled by VML 2.1 has successfully performed sampling missions and lunar descent missions in a simulated environment, and is progressing toward flight capability. The authors are also investigating using the VML 2.1 flight director architecture to perform autonomous activities like rendezvous with a passive hypothetical Mars sample return capsule. The approach being pursued is similar to the touch-and-go sampling state machines, with the added complications associated with the search for, physical capture of, and securing of a separate spacecraft. Complications include optically finding and tracking the Orbiting Sample Capsule (OSC), keeping the OSC illuminated, making orbital adjustments, and physically capturing the OSC. Other applications could include autonomous science collection and fault compensation.

asteroid↗
DOE OSTI2024

A novel conditional generative model for efficient ensemble forecasts of state variables in large-scale geological carbon storage

Integrating monitoring data to efficiently update reservoir pressure and CO 2 plume distribution forecasts presents a significant challenge in geological carbon storage (GCS) applications. Inverse modeling techniques are commonly used to fuse observational data and refine reservoir model parameters, thereby improving state variable forecasts. However, these techniques often rely on linear or Gaussian assumptions, which can limit their effectiveness in accurately predicting state variables. Moreover, simulating large-scale three-dimensional (3D) GCS problems is computationally expensive, making iterative runs in inverse problems prohibitive. To address these challenges, we propose a conditional generative model utilizing the score-based diffusion method for real-time 3D pressure and saturation field distribution predictions. Our approach involves solving the score function with a mini-batch-based Monte Carlo estimator to generate labeled data. This data is subsequently employed to train a fully connected neural network, enabling it to learn the conditional sample generator within a supervised learning framework. This method enables the rapid generation of a large ensemble of predictions, facilitating comprehensive uncertainty quantification of state variables. Here we applied our method to forecast the dynamic 3D distributions of pressure and saturation fields over a 30-year injection period. The statistical assessment with low root mean square error (RMSE) values demonstrates that our method can accurately predict the spatiotemporal distributions of both pressure and saturation fields. Moreover, the developed conditional generative model shows high computational efficiency by generating 100 ensemble forecasts of 3D state variables in less than 10 min. The consistency between ensemble averages and ground truth values further illustrates the model’s capability to capture state variable dynamics during the CO 2 plume injection process. Notably, the ground truth values fall within the ensemble forecasts, indicating that our uncertainty quantification effectively captures variability and potential noise in the observations. Thus, the developed conditional generative model proves to be a more efficient, accurate, and practical tool for GCS applications, facilitating timely risk analysis and informed decision-making.

58 GEOSCIENCES↗
DOE OSTI2023

Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning

Machine learning (ML) offers an attractive method for making predictions about molecular systems while circumventing the need to run expensive electronic structure calculations. Once trained on ab initio data, the promise of ML is to deliver accurate predictions of molecular properties that were previously computationally infeasible. In this work, we develop and train a graph neural network model to correct the basis set incompleteness error (BSIE) between a small and large basis set at the RHF and B3LYP levels of theory. Our results show that, when compared to fitting to the total potential, an ML model fitted to correct the BSIE is better at generalizing to systems not seen during training. We test this ability by training on single molecules while evaluating on molecular complexes. We also show that ensemble models yield better behaved potentials in situations where the training data is insufficient. However, even when only fitting to the BSIE, acceptable performance is only achieved when the training data sufficiently resemble the systems one wants to make predictions on. As a result, the test error of the final model trained to predict the difference between the cc-pVDZ and cc-pV5Z potential is 0.184 kcal/mol for the B3LYP density functional, and the ensemble model accurately reproduces the large basis set interaction energy curves on the S66x8 dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

The Role of Aerosols on Precipitation Processes: Cloud Resolving Model Simulations

Cloud microphysics is inevitably affected by the smoke particle (CCN, cloud condensation nuclei) size distributions below the clouds. Therefore, size distributions parameterized as spectral bin microphysics are needed to explicitly study the effects of atmospheric aerosol concentration on cloud development, rainfall production, and rainfall rates for convective clouds. Recently, a detailed spectral-bin microphysical scheme was implemented into the Goddard Cumulus Ensemble (GCE) model. The formulation for the explicit spectral bin microphysical processes is based on solving stochastic kinetic equations for the size distribution functions of water droplets (i.e., cloud droplets and raindrops), and several types of ice particles [i.e. pristine ice crystals (columnar and plate-like), snow (dendrites and aggregates), graupel and frozen drops/hail]. Each type is described by a special size distribution function containing many categories (i.e., 33 bins). Atmospheric aerosols are also described using number density size-distribution functions. The model is tested by studying the evolution of deep cloud systems in the west Pacific warm pool region, the sub-tropics (Florida) and midlatitudes using identical thermodynamic conditions but with different concentrations of CCN: a low "clean" concentration and a high "dirty" concentration. Results indicate that the low CCN concentration case produces rainfall at the surface sooner than the high CeN case but has less cloud water mass aloft. Because the spectral-bin model explicitly calculates and allows for the examination of both the mass and number concentration of species in each size category, a detailed analysis of the instantaneous size spectrum can be obtained for these cases. It is shown that since the low (CN case produces fewer droplets, larger sizes develop due to greater condensational and collection growth, leading to a broader size spectrum in comparison to the high CCN case. Sensitivity tests were performed to identify the impact of ice processes, radiation and large-scale influence on cloud-aerosol interactive processes, especially regarding surface rainfall amounts and characteristics (i.e., heavy or convective versus light or stratiform types). In addition, an inert tracer was included to follow the vertical redistribution of aerosols by cloud processes. We will also give a brief review from observational evidence on the role of aerosol on precipitation processes.

Tao, Wei-Kuo↗
DOE OSTI2021

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary computational speed and energy efficiency but with the caveat that they were designed for tensor contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Despite this perceived limitation, we demonstrate how tensor cores can be applied with high efficiency to the challenging and numerically sensitive problem of quantum-based Born–Oppenheimer molecular dynamics, which requires highly accurate electronic structure optimizations and conservative force evaluations. The interatomic forces are calculated on-the-fly from an electronic structure that is obtained from a generalized deep neural network, where the computational structure naturally takes advantage of the exceptional processing power of the tensor cores and allows for high performance in excess of 100 Tflops on a single Nvidia A100 GPU. Stable molecular dynamics trajectories are generated using the framework of extended Lagrangian Born–Oppenheimer molecular dynamics, which combines computational efficiency with long-term stability, even when using approximate charge relaxations and force evaluations that are limited in accuracy by the numerically noisy conditions caused by the low-precision tensor core floating-point operations. A canonical ensemble simulation scheme is also presented, where the additional numerical noise in the calculated forces is absorbed into a Langevin-like dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗