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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 OSTI2021

A synthetic building operation dataset

Abstract This paper presents a synthetic building operation dataset which includes HVAC, lighting, miscellaneous electric loads (MELs) system operating conditions, occupant counts, environmental parameters, end-use and whole-building energy consumptions at 10-minute intervals. The data is created with 1395 annual simulations using the U.S. DOE detailed medium-sized reference office building, and 30 years’ historical weather data in three typical climates including Miami, San Francisco, and Chicago. Three energy efficiency levels of the building and systems are considered. Assumptions regarding occupant movements, occupants’ diverse temperature preferences, lighting, and MELs are adopted to reflect realistic building operations. A semantic building metadata schema - BRICK, is used to store the building metadata. The dataset is saved in a 1.2 TB of compressed HDF5 file. This dataset can be used in various applications, including building energy and load shape benchmarking, energy model calibration, evaluation of occupant and weather variability and their influences on building performance, algorithm development and testing for thermal and energy load prediction, model predictive control, policy development for reinforcement learning based building controls.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Open-source generation of sigma profiles: impact of quantum chemistry and solvation treatment on machine learning performance

The combination of machine learning (ML) models with chemistry-related tasks requires the description of molecular structures in a machine-readable way. The nature of these so-called molecular descriptors has a direct and major impact on the performance of ML models and remains an open problem in the field. Structural descriptors like SMILES strings or molecular graphs lack size-independence and can be memory intensive. Machine-learned descriptors can be of low dimensionality and constant size but lack physical significance and human interpretability. Sigma profiles, which are unnormalized histograms of the surface charge distributions of solvated molecules, combine physical significance with low dimensionality and size-independence, making them a suitable candidate for a universal molecular descriptor. However, their widespread adoption in ML applications requires open access to sigma profile generation, which is currently not available. This work details the development of OpenSPGen – an open-source tool for generating sigma profiles. Also presented are studies on the effect of different settings on the efficacy of the generated sigma profiles at predicting thermophysical material properties when used as inputs to a Gaussian process as a simple surrogate ML model. We find that a higher level of theory does not translate to more accurate results. We also provide further recommendations for sigma profile calculation and use in ML models.

Salih, Fathya Y. M. [University of Notre Dame, IN ↗
DOE OSTI2023

Convolutional Neural Network–Aided Temperature Field Reconstruction: An Innovative Method for Advanced Reactor Monitoring

In this study, the capabilities of a physics-informed convolutional neural network (CNN) for reconstructing the temperature field from a limited set of measurements taken at the boundaries of internal flows are demonstrated. Such an approach enables the development of less invasive monitoring methods for real-time plant diagnostics. As a test case, a Molten Salt Fast Reactor (MSFR) design was selected. This circulating fuel reactor has received interest from both scientific and industrial communities due to its intrinsic safety and sustainability. Molten salt flows in such reactors, however, can present highly localized temperature peaks that can induce significant thermal stresses onto the vessel walls. At these local maxima, the salt temperature may exceed a thousand kelvins, which makes a direct measurement challenging or even unfeasible. The proposed CNN algorithm allows one to detect indirectly such discontinuities through an accurate, albeit indirect, temperature measurement method during reactor operation. The datasets employed to train and test the machine learning models in the present work were generated with Nek5000, a computational fluid dynamics (CFD) code developed at Argonne National Laboratory. The CNN algorithm is trained with CFD results that span a set of MSFR operational power and flow ranges. Here, to demonstrate the efficacy of the algorithm, predictions are made for test cases contained within the training range but for which the CFD data were not used when training. Results demonstrate that the proposed technique properly characterizes temperature peaks and distributions within the domain for a broad range of scenarios.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

A practical and efficient approach for Bayesian quantum state estimation

Bayesian inference is a powerful paradigm for quantum state tomography, treating uncertainty in meaningful and informative ways. Yet the numerical challenges associated with sampling from complex probability distributions hampers Bayesian tomography in practical settings. In this article, we introduce an improved, self-contained approach for Bayesian quantum state estimation. Leveraging advances in machine learning and statistics, our formulation relies on highly efficient preconditioned Crank–Nicolson sampling and a pseudo-likelihood. We theoretically analyze the computational cost, and provide explicit examples of inference for both actual and simulated datasets, illustrating improved performance with respect to existing approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Regulatory Innovations Platforms for Public Utilities

This paper is about the design, functions, and implementation of regulatory innovations platforms for public utility. Such platforms are intended to enable the rapid testing of new technologies and business models, incorporating at least some regulatory flexibility as necessary to facilitate testing, while managing and limiting exposure to associated risks. The platforms are also designed to ensure rapid learning for all participating parties, including innovators, utility companies, and utility regulators.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Tour of the World’s Largest 3D Printed Polymer Structure on Display at IBS 2016

ORNL’s Johney Green guides a Periscope tour of the 3D printed house and vehicle demonstration called AMIE (Additive Manufacturing Integrated Energy) during the International Builders’ Show 2016 in Las Vegas. See the world’s largest 3D printed polymer structure – made with carbon fiber reinforced ABS plastic, insulated with next-generation vacuum insulation panels, and outfitted with a micro-kitchen by GE Appliances – that was designed to be powered by a 3D printed utility vehicle using bidirectional wireless power technology. Learn more about AMIE at https://www.youtube.com/watch?v=RCkQB... and http://www.ornl.gov/amie.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Technical Advances for Sustainable Remediation: In Situ Monitoring and Climate Resiliency - 18436

Recent advances in sustainable remediation techniques show promise as solutions for contaminant removal in soil and groundwater media. Although passive remediation (or natural attenuation) has gained momentum as an acceptable technique, there are still challenges in regulatory frameworks as well as in public acceptance. Leaving contaminants in subsurface requires increased burden of proof to show that plumes are stable and residual contaminants do not pose a significant health risk. Climate changes and frequent extreme climate events contribute another level of complexity and make it difficult to demonstrate system stability and predict future plume conditions. In this study, we show two coupled approaches to tackle this challenge: (1) in situ groundwater monitoring based on advanced sensor and data analytics technologies (i.e., Big Data), and (2) state-of-art modeling for optimizing monitoring and site closure strategies. In the new monitoring approach, in situ sensors are used to continuously measure the key variables that control contaminant plume mobility and its spatial and temporal distribution (such as pH, redox potential, electrical conductivity, and groundwater level). Coupled with a limited number of groundwater sampling, the data analytics methods - data mining and machine learning - allow us to estimate contaminant concentrations, and also to detect any significant changes associated with the plume mobility. In parallel, the state-of-art numerical flow and reactive transport model - ASCEM software under DOE Office of Environmental Management - provides a physical and mechanistic understanding of the system behavior, and predicts the long-term plume migration for optimizing the monitoring and closure strategies. In particular, we focus on the effects of extreme precipitation or drought on the site closure as well as monitoring strategies. We demonstrate this approach at the Savannah River Site (SRS) F-Area, where groundwater is contaminated by various radionuclides, including uranium, tritium and technetium. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Examining Constituent Redistribution in U-19Pu-10Zr Fuel as it Evolves with Local Burnup

While constituent redistribution is a known irradiation behavior in U-Pu-Zr fuel, new data have shown it is more complex than our current understanding and predictive capabilities. The size and composition of redistributed rings evolve as a function of pin composition, burnup, geometry, and irradiation temperature. In this work, we extract microstructural information from optical microscopy conducted on U-19Pu-10Zr pins (irradiated between 1.9 at. % and 11.6 at. % peak burnup). Both manual image analysis techniques and machine learning-assisted segmentation are used to quantify the thicknesses of the cladding, fuel-cladding interaction layers, and rings of fuel constituent redistribution in addition to pore distribution. These microstructural features and individual redistributed regions affect local thermomechanical properties, and identifying the relationship between burnup and constituent redistribution will improve accurate prediction of advanced reactor fuel performance.

Constituent Redistribution↗
DOE OSTI2022

Online Learning and Pricing for Service Systems with Reusable Resources

We consider a price-based revenue management problem with finite reusable resources over a finite time horizon T. Customers arrive following a price-dependent Poisson process, and each customer requests one unit of c homogeneous reusable resources. If there is an available unit, the customer gets served within a price-dependent exponentially distributed service time; otherwise, the customer waits in a queue until the next available unit. In this paper, we assume that the firm does not know how the arrival and service rates depend on posted prices, and thus it makes adaptive pricing decisions in each period based only on past observations to maximize the cumulative revenue. Given a discrete price set with cardinality P, we propose two online learning algorithms, termed batch upper confidence bound (BUCB) and batch Thompson sampling (BTS), and prove that the cumulative regret upper bound is O˜(√PT) , which matches the regret lower bound. In establishing the regret, we bound the transient system performance upon price changes via a novel coupling argument, and also generalize bandits to accommodate subexponential rewards. Here, we also extend our approach to models with balking and reneging customers and discuss a continuous price setting. Our numerical experiments demonstrate the efficacy of the proposed BUCB and BTS algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Integrating multi-modal remote sensing, deep learning, and attention mechanisms for yield prediction in plant breeding experiments

In both plant breeding and crop management, interpretability plays a crucial role in instilling trust in AI-driven approaches and enabling the provision of actionable insights. The primary objective of this research is to explore and evaluate the potential contributions of deep learning network architectures that employ stacked LSTM for end-of-season maize grain yield prediction. A secondary aim is to expand the capabilities of these networks by adapting them to better accommodate and leverage the multi-modality properties of remote sensing data. In this study, a multi-modal deep learning architecture that assimilates inputs from heterogeneous data streams, including high-resolution hyperspectral imagery, LiDAR point clouds, and environmental data, is proposed to forecast maize crop yields. The architecture includes attention mechanisms that assign varying levels of importance to different modalities and temporal features that, reflect the dynamics of plant growth and environmental interactions. The interpretability of the attention weights is investigated in multi-modal networks that seek to both improve predictions and attribute crop yield outcomes to genetic and environmental variables. This approach also contributes to increased interpretability of the model's predictions. The temporal attention weight distributions highlighted relevant factors and critical growth stages that contribute to the predictions. The results of this study affirm that the attention weights are consistent with recognized biological growth stages, thereby substantiating the network's capability to learn biologically interpretable features. Accuracies of the model's predictions of yield ranged from 0.82-0.93 R 2 ref in this genetics-focused study, further highlighting the potential of attention-based models. Further, this research facilitates understanding of how multi-modality remote sensing aligns with the physiological stages of maize. The proposed architecture shows promise in improving predictions and offering interpretable insights into the factors affecting maize crop yields, while demonstrating the impact of data collection by different modalities through the growing season. By identifying relevant factors and critical growth stages, the model's attention weights provide valuable information that can be used in both plant breeding and crop management. The consistency of attention weights with biological growth stages reinforces the potential of deep learning networks in agricultural applications, particularly in leveraging remote sensing data for yield prediction. To the best of our knowledge, this is the first study that investigates the use of hyperspectral and LiDAR UAV time series data for explaining/interpreting plant growth stages within deep learning networks and forecasting plot-level maize grain yield using late fusion modalities with attention mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Adaptive Load Shedding for Grid Emergency Control via Deep Reinforcement Learning

Emergency control, typically such as under-voltage load shedding (UVLS), is broadly used to grapple with low voltage and voltage instability issues in real-world power systems under contingencies. However, existing emergency control schemes are rule-based and cannot be adaptively applied to uncertain and floating operating conditions. Here, we propose an adaptive UVLS algorithm for emergency control via deep reinforcement learning (DRL) and expert systems. We first construct dynamic components for picturing the power system operation as the environment. The transient voltage recovery criteria, which poses time-varying requirements to UVLS, is integrated into the states and reward function to advise the learning of deep neural networks. The proposed method has no tuning issue of coefficients in reward functions, and this issue was regarded as a deficiency in the existing DRL-based algorithms. Case studies illustrate that the proposed method outperforms the traditional UVLS relay in both the timeliness and efficacy for emergency control.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Vehicle energy consumption estimation using large scale simulations and machine learning methods

Vehicle energy consumption and powertrain operations for future vehicle powertrain technologies are predicted through full-vehicle simulations using Autonomie, a simulation tool developed at Argonne National Laboratory. Over 1 million vehicles, with different powertrain types (conventional and numerous electrified powertrains) and component technologies (advanced engines, batteries, electrical machines, light weighting) are simulated for outputs including vehicle fuel economy and cost. Despite the ability of Autonomic to predict fuel economy given various combination of vehicle inputs, the full-vehicle simulation is very time-consuming. It takes approximately 84 h to simulate for 33,060 vehicles even using distributed computing on a cluster of 128 worker nodes. Moreover, Autonomic is unable to populate a continuous output space through simulation since it only yields outputs with discrete values instead of an input-output relation. This paper proposes a novel large-scale learning and prediction process (LSLPP) via machine learning approaches to answer the need for a continuous space of vehicle fuel economy and a more efficient simulation process. By learning in a supervised fashion to discover structures in data, the machine learning approaches seek to train a model that can explain the data with which we can perform prediction over unseen data. As such, we are able to accomplish analytic continuation on the current discrete space of simulation results. In addition, we present a random sampling -based numerosity reduction algorithm incorporated in LSLPP that reduces simulation runs and improves efficiency of data procurement. We analytically derive a theoretical bound in order to guarantee the effectiveness of our algorithm. We also compare random sampling to stratified sampling and suggest sampling strategies. A user-friendly tool is developed to support the process. Our experimental results confirm that the proposed LSLPP is able to greatly accelerate prediction and analysis of vehicle fuel economy. The output of this study is used by the US government to evaluate the impact of its R&D funding on energy security and CO 2 emission as well as for the setting of Corporate Average Fuel Economy (CAFE) standards.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Generative Ensemble Regression: Learning Particle Dynamics from Observations of Ensembles with Physics-informed Deep Generative Models

Here, we propose a new method for inferring the governing stochastic ordinary differential equations (SODEs) by observing particle ensembles at discrete and sparse time instants, i.e., multiple “snapshots.” Particle coordinates at a single time instant, possibly noisy or truncated, are recorded in each snapshot but are unpaired across the snapshots. By training a physics-informed generative model that generates “fake” sample paths, we aim to fit the observed particle ensemble distributions with a curve in the probability measure space, which is induced from the inferred particle dynamics. We employ different metrics to quantify the differences between distributions, e.g., the sliced Wasserstein distances and the adversarial losses in generative adversarial networks. We refer to this method as generative “ensemble-regression” (GER), in analogy to the classic “point-regression,” where we infer the dynamics by performing regression in the Euclidean space. We illustrate the GER by learning the drift and diffusion terms of particle ensembles governed by SODEs with Brownian motions and Lévy processes up to 100 dimensions. We also discuss how to treat cases with noisy or truncated observations. Apart from systems consisting of independent particles, we also tackle nonlocal interacting particle systems with unknown interaction potential parameters by constructing a physics-informed loss function. Finally, we investigate scenarios of paired observations and discuss how to reduce the dimensionality in such cases by proving a convergence theorem that provides theoretical support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Cyber risk assessment and investment optimization using game theory and ML-based anomaly detection and mitigation for wide-area control in smart grids

The electric power grid is increasingly becoming susceptible to cyber attacks that exploit vulnerabilities in the smart grid control, information, and physical layers. Successful cyber attacks can have catastrophic impacts on the social and economic well-being of any nation all over the globe. It has, thus, become imperative to secure the smart grid against such adversarial actions to ensure stable, secure, and reliable operation of the grid. The existing research and industry practices prove to be inadequate in terms of providing pragmatic and effective defense methodologies and measures for long-term cybersecurity planning and real-time cybersecurity for grid operation. For example, existing works lack models that incorporate uncertain behavior of cyber-attackers and pragmatic defense measures for cyber risk assessment and cybersecurity investment optimization which often provide unreliable and strictly qualitative solutions to these problems. At the same time, with the growing number of cyber incidents in the grid, there still exists a need to develop attack-resilient algorithms for wide-area monitoring, protection, and control (WAMPAC) applications like the wide-area voltage control systems (WAVCS) for Flexible AC Transmissions Systems (FACTS) that lack in scalable and feasible solutions from the cybersecurity perspective. This dissertation proposes novel models and methodologies for: (1) Cybersecurity planning, and (2) Cybersecurity for system operation. The cybersecurity planning is achieved through cyber risk assessment and cybersecurity resource investment optimization for long-term cybersecurity of the grid using game theory and attack-defense trees. Cybersecurity for system operation consists of development of cyber anomaly detection and mitigation algorithms for flexible AC transmission system (FACTS) controller-based wide-area voltage control systems (WAVCS) using machine learning (ML), and software defined networking-based moving target defense network routing for achieving real-time cyber-physical security for grid operations. This is followed by hardware-in-the-loop (HIL) implementation and evaluation of these attack prevention, detection, and mitigation algorithms and methodologies showcasing their feasibility in a close to real-world environment. For cybersecurity planning, a novel approach involving a combination of game theory and attack defense trees (ADT) for optimal cybersecurity resource allocation in the smart grid is proposed. This methodology involves modeling of the cyber-physical smart grid substations as ADTs, defining attacker costs, defense costs, and attack probabilities for attack access points. Using game theoretical formulation, optimal defense strategies for the defender of the system to invest cybersecurity resources in the grid are obtained. Additionally, a game-theoretic framework is developed for quantitative cyber-physical risk assessment of the grid under a dynamically changing cyber threat space and uncertain behavior of cyber attackers which is further used to optimize investments in the smart grid's cybersecurity resources. The attacker, defender, and the smart grid system are modeled while incorporating attacker-stochasticity and federal guidelines for smart grid cybersecurity. This allows quantification of threat, vulnerabilities, and attack impact of the grid for quantitative risk assessment. The defender's budget to invest in the security resources in the grid is optimized based on the strategies leading to minimum system risk. The evaluation of the proposed solutions highlight the feasibility for practical implementation of these methodologies and algorithms in the smart grid, while taking the federal requirements and guidelines for smart grid security into consideration. For achieving cybersecurity for system operation, attack prevention, detection, and mitigation algorithms and methodologies are developed specifically for FACTS-based WAVCS. Anomaly detection and mitigation in the WAVCS are achieved using algorithms based on machine learning which involves offline training and testing of ML models with CPS datasets incorporating physics-based features that allow accurate distinction between system faults and cyber attacks. For attack prevention, a methodology based on software defined network (SDN)-based moving target defense (MTD) network routing is proposed that enables prevention of Denial of Service (DoS) type attacks on the smart grid communication system. Subsequently, these methodologies and algorithms are implemented and evaluated on an HIL testbed that allows for real-time attack prevention, detection, and mitigation of emulated cyber attacks on the WAVCS in a close to real-world environment. The results show highly accurate and efficient performance of the implemented algorithms and methodologies with the smart grid system operating within the NERC's system operation limits even in the presence of DoS and data integrity cyber attacks. This work opens up future research opportunities in other directions such as (1) Expanding cybersecurity planning methodologies to real-time cyber contingency analysis with different game formulations; and (2) Applying the cybersecurity for system operation algorithms to broader categories of wide-area control applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

TU-EF-207-03: Advances in Stationary Breast Tomosynthesis Using Distributed X-Ray Sources

Breast imaging technology is advancing on several fronts. In digital mammography, the major technological trend has been on optimization of approaches for performing combined mammography and tomosynthesis using the same system. In parallel, photon-counting slot-scan mammography is now in clinical use and more efforts are directed towards further development of this approach for spectral imaging. Spectral imaging refers to simultaneous acquisition of two or more energy-windowed images. Depending on the detector and associated electronics, there are a number of ways this can be accomplished. Spectral mammography using photon-counting detectors can suppress electronic noise and importantly, it enables decomposition of the image into various material compositions of interest facilitating quantitative imaging. Spectral imaging can be particularly important in intravenously injected contrast mammography and eventually tomosynthesis. The various approaches and applications of spectral mammography are discussed. Digital breast tomosynthesis relies on the mechanical movement of the x-ray tube to acquire a number of projections in a predefined arc, typically from 9 to 25 projections over a scan angle of +/−7.5 to 25 degrees depending on the particular system. The mechanical x-ray tube motion requires relatively long acquisition time, typically between 3.7 to 25 seconds depending on the system. Moreover, mechanical scanning may have an effect on the spatial resolution due to internal x-ray filament or external mechanical vibrations. New x-ray source arrays have been developed and they are aimed at replacing the scanned x-ray tube for improved acquisition time and potentially for higher spatial resolution. The potential advantages and challenges of this approach are described. Combination of digital mammography and tomosynthesis in a single system places increased demands on certain functional aspects of the detector and overall performance, particularly in the tomosynthesis mode due to lower photon fluence per projection. This may require fast-frame acquisition and symmetric or asymmetric pixel binning in some systems. Recent studies investigated the performance of increased conversion layer thickness for contrast-enhanced imaging of the breast in dual-energy acquisition mode. In other direct conversion detectors operating in the avalanche mode, sensitivities close to the single photon response are also explored for mammography and breast tomosynthesis. The potential advantages and challenges of this approach are described. Dedicated breast CT brings x-ray imaging of the breast to true tomographic 3D imaging. It can eliminate the tissue superposition problem and does not require physical compression of the breast. Using cone beam geometry and a flat-panel detector, several hundred projections are acquired and reconstructed to near isotropic voxels. Multiplanar reconstruction facilitates viewing the breast volume in any desired orientation. Ongoing clinical studies, the current state-of-the art, and research to advance the technology are described. Learning Objectives: To understand the ongoing developments in x-ray imaging of the breast To understand the approaches and applications of spectral mammography To understand the potential advantages of distributed x-ray source arrays for digital breast tomosynthesis To understand the ongoing developments in detector technology for digital mammography and breast tomosynthesis To understand the current state-of-the-art for dedicated cone-beam breast CT and research to advance the technology. Research collaboration with Koning Corporation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Uncertainty propagation and sensitivity analysis for constrained optimization of nuclear waste vitrification

Abstract The vitrification of high‐level waste (HLW) by heating a mixture of glass‐forming chemicals (GFCs) with the waste can be improved using a constrained optimization problem. This study explores how different uncertainty propagation (UP) methods implemented with the optimization process can affect the glass formulation of nuclear waste glasses. UP is the effort of propagating uncertain inputs through a system to understand and quantify output distributions. Uncertainty intervals are crafted from output distributions to inform the optimization algorithm. UP is often implemented with Monte Carlo (MC) sampling for large nonlinear systems, which can be difficult to implement within a constrained optimization algorithm that requires derivative information. Other UP methods often used for optimization under uncertainty (OUU) can be designed to work within an established constrained optimization framework. Methods of UP are evaluated in this study including iterative sampling approaches, first‐order approximations, and surrogate modeling with machine learning (ML). A method of dimensional reduction based on global sensitivity analysis is introduced to support the UP methods for the large dimensionality of the problem. Analytical UP methods able to achieve similar optimums 10 times faster than the baseline MC approach, and produce 93.9% similar output distributions are reported.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Toward nanoscale molecular mass spectrometry imaging via physically constrained machine learning on co-registered multimodal data

Mass spectrometry imaging (MSI) plays a pivotal role in investigating the chemical nature of complex systems that underly our understanding in biology and medicine. Multiple fields of life science such as proteomics, lipidomics and metabolomics benefit from the ability to simultaneously identify molecules and pinpoint their distribution across a sample. However, achieving the necessary submicron spatial resolution to distinguish chemical differences between individual cells and generating intact molecular spectra is still a challenge with any single imaging approach. Here, we developed an approach that combines two MSI techniques, matrix-assisted laser desorption/ionization (MALDI) and time-of-flight secondary ion mass spectrometry (ToF-SIMS), one with low spatial resolution but intact molecular spectra and the other with nanometer spatial resolution but fragmented molecular signatures, to predict molecular MSI spectra with submicron spatial resolution. The known relationships between the two MSI channels of information are enforced via a physically constrained machine-learning approach and directly incorporated in the data processing. We demonstrate the robustness of this method by generating intact molecular MALDI-type spectra and chemical maps at ToF-SIMS resolution when imaging mouse brain thin tissue sections. This approach can be readily adopted for other types of bioimaging where physical relationships between methods have to be considered to boost the confidence in the reconstruction product.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗