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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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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Land-based wind turbines with flexible rail-transportable blades – Part 2: 3D finite element design optimization of the rotor blades

Abstract. Increasing growth in land-based wind turbine blades to enable higher machine capacities and capacity factors is creating challenges in design, manufacturing, logistics, and operation. Enabling further blade growth will require technology innovation. An emerging solution to overcome logistics constraints is to segment the blades spanwise and chordwise, which is effective, but the additional field-assembled joints result in added mass and loads, as well as increased reliability concerns in operation. An alternative to this methodology is to design slender flexible blades that can be shipped on rail lines by flexing during transport. However, the increased flexibility is challenging to accommodate with a typical glass-fiber, upwind design. In a two-part paper series, several design options are evaluated to enable slender flexible blades: downwind machines, optimized carbon fiber, and active aerodynamic controls. Part 1 presents the system-level optimization of the rotor variants as compared to conventional and segmented baselines, with a low-fidelity representation of the blades. The present work, Part 2, supplements the system-level optimization in Part 1 with high-fidelity blade structural optimization to ensure that the designs are at feasible optima with respect to material strength and fatigue limits, as well as global stability and structural dynamics constraints. To accommodate the requirements of the design process, a new version of the Numerical Manufacturing And Design (NuMAD) code has been developed and released. The code now supports laminate-level blade optimization and an interface to the International Energy Agency Wind Task 37 blade ontology. Transporting long, flexible blades via controlled flapwise bending is found to be a viable approach for blades of up to 100 m. The results confirm that blade mass can be substantially reduced by going either to a downwind design or to a highly coned and tilted upwind design. A discussion of active and inactive constraints consisting of material rupture, fatigue damage, buckling, deflection, and resonant frequencies is presented. An analysis of driving load cases revealed that the downwind designs are dominated by loads from sudden, abrupt events like gusts rather than fatigue. Finally, an analysis of carbon fiber spar caps for downwind machines finds that, compared to typical carbon fibers, the use of a new heavy-tow carbon fiber in the spar caps is found to yield between 9 % and 13 % cost savings.

17 WIND ENERGY↗
DOE OSTI2022

Development of Surface Sampling Techniques for the Canister Deposition Field Demonstration (FY22 Update)

This report describes the proposed surface sampling techniques and plan for the multi-year Canister Deposition Field Demonstration (CDFD). The CDFD is primarily a dust deposition test that will use three commercial 32PTH2 NUHOMS welded stainless steel storage canisters in Advanced Horizontal Storage Modules, with planned exposure testing for up to 10 years at an operating ISFSI site. One canister will be left at ambient condition, unheated; the other two will have heaters to achieve canister surface temperatures that match, to the degree possible, spent nuclear fuel (SNF) loaded canisters with heat loads of 10 kW and 40 kW. Surface sampling campaigns for dust analysis will take place on a yearly or bi-yearly basis. The goal of the planned dust sampling and analysis is to determine important environmental parameters that impact the potential occurrence of stress corrosion cracking on SNF dry storage canisters. Specifically, measured dust deposition rates and deposited particle sizes will improve parameterization of dust deposition models employed to predict the potential occurrence and timing of stress corrosion cracks on the stainless steel SNF canisters. The size, morphology, and composition of the deposited dust and salt particles will be quantified, as well as the soluble salt load per unit area and the rate of deposition, as a function of canister surface temperature, location, time, and orientation. Previously, a preliminary sampling plan was developed, identifying possible sampling locations on the canister surfaces and sampling intervals; possible sampling methods were also described. Further development of the sampling plan has commenced through three different tasks. First, canister surface roughness, a potentially important parameter for air flow and dust deposition, was characterized at several locations on one of the test canisters. Second, corrosion testing to evaluate the potential lifetime and aging of thermocouple wires, spot welds, and attachments was initiated. Third, hand sampling protocols were developed, and initial testing was carried out. The results of those efforts are presented in this report. The information obtained from the CDFD will be critical for ongoing efforts to develop a detailed understanding of the potential for stress corrosion cracking of SNF dry storage canisters.

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

Technology Development for Dry Storage of Aluminum-Clad Spent Nuclear Fuel - 20490

A candidate disposition pathway for the > 13 MTHM of aluminum-clad spent nuclear fuel (ASNF), owned and managed by the U.S. Department of Energy, is the drying and placement of the SNF into sealed-canister dry storage, with the ASNF-in- canisters 'road-ready' for transportation to and final direct disposal in a repository waste package. Technical information gaps in fuel drying, and fuel dry storage behavior, have previously challenged the declaration of technology readiness for drying and placement of this fuel into the DOE Standard Canister design for > 50 years of safe dry storage. The principal technical information gaps included: i) characterization and thermal dehydration behavior of aluminum (oxy)hydroxide films attendant on the cladding due to film formation during reactor operation and during post-discharge up to long-term wet storage histories; and ii) G-value data to enable estimation of the radiolytic gas generation from the cladding with its (oxy)hydroxide films. Thus, the oxide films on the ASNF challenged the safety of a sealed storage canister with thermal and radiolytic decomposition of the waters on the films that can lead to corrosion, pressurization, and flammability issues. These gaps in the technical information base have largely been closed. This paper discusses the investigations at the Idaho National Laboratory (INL) and the Savannah River National laboratory (SRNL), and outlines the pending technology development work for input to an engineering design to enable a road-ready dry storage system for ASNF. The ASNF inventory considered for road-ready dry storage is stored at the Savannah River Site (SRS) and at the Idaho Nuclear Technology and Engineering Center (INTEC) at the INL. The ASNF inventory in the SRS L Basin is from foreign and domestic research reactors (FRR and DRR), and is diverse in terms of design, irradiation, and post-reactor-discharge storage conditions; these factors yield a range of characteristics of cladding oxide films on ASNF. Mixed aluminum (oxy)hydroxide (boehmite and bayerite/gibbsite) films, non-uniform in thicknesses up to a maximum local thickness bounded by 25 μm, were observed on ASNF materials removed from wet storage in the L Basin and in non-sealed dry storage at the SRS following reactor service and a long-term (up to 40+ years) interim storage history. The ASNF inventory at INTEC, in both wet and vented dry storage, is predominantly from the Advanced Test Reactor (ATR), but it also includes DRR and FRR fuel. To address a profound behavior of these films, radiolysis testing of aluminum specimens with mixed type boehmite/bayerite oxide films was performed to develop basic data on G-values for production of radiolytic hydrogen under dry storage conditions with nominal relative humidity, temperature, and cover gas. Modeling and simulation of canister internal environments with postulated inventories of oxide films provides estimation of the evolution of the conditions of the canister loaded with ASNF. Simultaneous Thermal Analysis (TGA/DSC) of hydrated oxide powders, and laboratory-scale aluminum specimens with a bayerite film (∼10 μm) using TGA methods, inform drying time/temperature conditions to be used for the ASNF. A demonstration project is recommended for Verification and Validation of the drying and storage of the ASNF. Remaining major tasks leading up to the hot demonstration include scale-up radiolysis testing and scale-up drying testing. Engineering design with the information from the technology program will establish the safety basis and enable long-term (> 50 years) dry storage compatibility with ASNF in the DOE Standard Canister pending its transportation to and disposal in a repository. This full capability would show the ASNF-in-canister storage system to be road-ready. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Enhanced Oblique Decision Tree Enabled Policy Extraction for Deep Reinforcement Learning in Power System Emergency Control

Deep reinforcement learning (DRL) algorithms have successfully solved many challenging problems in various power system control scenarios. However, their decision-making process is usually regarded as black-boxes. Furthermore, how DRL models interact with human intelligence remains an open problem. Thus, this paper proposes a policy extraction framework to extract a complex DRL model into an explainable policy. This framework includes three parts: 1) DRL training and data generation. We train an agent for a specific control task and generate data, which contains the control policy of the agent. 2) Policy extraction. We propose an information gain rate based weighted oblique decision tree (IGR-WODT) for DRL policy extraction. 3) Policy evaluation. We define three metrics to evaluate the performance of the proposed approach. A case study for the under-voltage load shedding problem shows that the IGR-WODT presents a performance enhancement compared with DRL, weighted oblique decision tree, and univariate decision tree. The proposed policy extraction method could provide an intuitive explanation of the neural network decision-making process to the dispatchers when making final decisions on power grid operation. Also, the resulted rule-based controller could replace the deep neural network-based controller in many field edge devices with limited computing resources, providing comparable performance.

deep reinforcement learning↗
DOE OSTI2023

A Review of the Mechanical Properties of Materials Used in Nb 3 Sn Magnets for Particle Accelerators

Superconducting magnets experience significant thermo-mechanical loads throughout their life cycle. These are introduced by the electro-magnetic forces during powering, but also by the prestress applied in many magnet designs. Further to this, the large thermal excursion that components of different materials experience can generate significant internal forces. The loads are also experienced by the superconducting coils, whose critical current can decrease as a consequence of the applied strain. It is then crucial to predict the overall mechanical behavior and conservatively design a magnet, avoiding failure of the mechanical components and of the superconducting coils. Finite Element Analysis (FEA) is generally used to perform these tasks, but its results rely heavily on the material properties and models used. This is in particular true for the coil composite, which is simplified to allow reasonable model sizes in full magnet models. Here we present the state-of-art knowledge of the mechanical properties of the materials mostly used in superconducting magnet construction. We review elastic and plastic properties at room and cryogenic temperature, thermal contraction, and summarize the state-of-art failure criteria for these materials. Finally, the paper summarizes the present understanding of the mechanical behavior and limits of Nb3Sn coils. For the first time, an orthotropic failure criteria is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

IEA Wind Task 32 and Task 37: Optimizing Wind Turbines with Lidar-Assisted Control Using Systems Engineering

Lidar-assisted control is a promising technology for reducing the levelized cost of energy from wind turbines, but quantifying its impact at the overall system level requires sophisticated systems engineering analysis and optimization frameworks. The joint workshop on Optimizing Wind Turbines with Lidar-Assisted Control Using Systems Engineering was held by the International Energy Agency Wind Task 32 (Lidar) and Task 37 (Systems Engineering) in October 2019 to address this challenge. This paper summarizes the outcome of the workshop and presents a road map for further research. The most promising applications of lidar-assisted control identified at the workshop and discussed here include 1) increasing annual energy production, 2) decreasing capital expenditure costs by reducing design loads, 3) extending turbine lifetime by reducing operating loads, and 4) enabling wind turbine class upgrades. For each application, we review the state of the art and highlight remaining research needs. Finally, we discuss strategies for addressing these research needs by conducting high-fidelity systems engineering optimizations.

17 WIND ENERGY↗
DOE OSTI2023

Progress in the validation of rotor aerodynamic codes using field data

Within the framework of the fourth phase of the International Energy Agency (IEA) Wind Task 29, a large comparison exercise between measurements and aeroelastic simulations has been carried out featuring three simulation cases in axial, sheared and yawed inflow conditions. Results were obtained from more than 19 simulation tools originating from 12 institutes, ranging in fidelity from blade element momentum (BEM) to computational fluid dynamics (CFDs) and compared to state-of-the-art field measurements from the 2 MW DanAero turbine. More than 15 different variable types ranging from lifting-line variables to blade surface pressures, loads and velocities have been compared for the different conditions, resulting in over 250 comparison plots. The result is a unique insight into the current status and accuracy of rotor aerodynamic modeling. For axial flow conditions, a good agreement was found between the various code types, where a dedicated grid sensitivity study was necessary for the CFD simulations. However, compared to wind tunnel experiments on rotors featuring controlled conditions, it remains a challenge to achieve good agreement of absolute levels between simulations and measurements in the field. For sheared inflow conditions, uncertainties due to rotational and unsteady effects on airfoil data result in the CFD predictions standing out above the codes that need input of sectional airfoil data. However, it was demonstrated that using CFD-synthesized airfoil data is an effective means to bypass this shortcoming. For yawed flow conditions, it was observed that modeling of the skewed wake effect is still problematic for BEM codes where CFD and free vortex wake codes inherently model the underlying physics correctly. The next step is a comparison in turbulent inflow conditions, which is featured in IEA Wind Task 47. Doing this analysis in cooperation under the auspices of the IEA Wind Technology Collaboration Program (TCP) has led to many mutual benefits for the participants. The large size of the consortium brought ample manpower for the analysis where the learning process by combining several complementary experiences and modeling techniques gave valuable insights that could not be found when the analysis is carried out individually.

17 WIND ENERGY↗
DOE OSTI2021

Charting a Path for Research and Development of Reliability and Resilience in South Asia's Power Sector

The power sector in South Asia faces several trends with the potential to impact its reliability and resilience. Rapidly increasing demand, coupled with an increasing reliance on variable renewable resources and the circular linkages with climate change points to an increasing need to understand the extent of climate impacts on both the electricity load and the electricity generation. These larger shifts are also coupled with opportunities near the grid edge that could have a large impact on system planning and operations, such as electrification of the transport sector, increased reliance on buildings to serve a broader set of loads and be flexible resources for utilities, more efficient use of industrial and agricultural loads, and growth in distributed energy resources such as rooftop solar and batteries. It is critical that as this transformation takes place that expectations for reliability and resilience of the grid continue to increase in the region. The South Asia Group for Energy (SAGE), composed of USAID, the US Department of Energy, and three national laboratories, has been tasked with providing an overview of the research and development resources necessary to understand the upcoming challenges for the power system as it pertains to reliability and resilience. This discussion paper identifies some of the key trends and connections that are important for power sector reliability and resilience and provides a starting point for eliciting feedback from power sector stakeholders about their experiences and needs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Validation Exercise of a Coarse Finite Element Model of Laser Welds

The objective of this project is to validate low-fidelity models of 304L to 304L stainless steel partial-penetration laser welds for thin sheets. Low-fidelity means that the weld is represented by coarsely meshed element blocks. Here, the hexahedral element size is approx imately half the weld penetration depth. The material behavior of the block is represented by a J2 plasticity model with a Voce hardening function. The source of the data used in this work is an extensive experimental study conducted by Sharlotte Kramer (1528) and published in 2015. Figure 1 shows a cross-section of the weld of interest. The nominal thickness of the sheets is 0.063 in. while the target penetration depth of the weld is in the range of 0.028 to 0.032 in., extending about half the sheet thickness. Uniaxial tension tests provided data for calibration of base material and weld models. Results of two validation geometries were also provided. The principal validation geometry is shown in Fig. 2. It consists of a plate specimen with in-plane dimensions 6 in × 2.875 in loaded in tension. A circular plug with a 1.5 in. diameter was cut from the center of the plate and then welded in place. The details of the welding schedule are given. An important assumption is that the welds in the calibration and validation specimens have similar geometric and material properties as those in the validation tests. The task was to first calibrate models for the base material and the welds and then simulate the validation tests until the point of weld first failure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

FY24 Development of Improved Grout Waste Forms for Alternative Low Activity Waste Treatment

Since the WTP Low Activity Waste (LAW) Vitrification Facility was not designed to process the entire inventory of Hanford LAW, up to half of the retrieved Hanford LAW will require supplemental immobilization. Immobilizing LAW in a cementitious waste form known as Cast Stone has been investigated as a possible candidate supplemental immobilization technology. In FY21, Washington River Protection Solutions, LLC (WRPS) tasked Atkins and the Vitreous State Laboratory (VSL) of The Catholic University of America (CUA) to perform testing to evaluate methods for reducing the release of COCs, particularly nitrate, 99Tc, and 129I, from cementitious waste forms made from aqueous LAW derived from Hanford Tank Waste. FY22 work built on the FY21 results and further developed formulations while targeting higher waste loadings. The objective of this work was to perform laboratory-scale testing to further refine the most promising formulation(s) that were identified in the FY23 work. The goal of the refinement was to further reduce the release rates for 99Tc, Cr, 129I, and nitrate while maintaining workability of the fresh grout, and to increase waste loading.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Recurrent neural network-based multiaxial plasticity model with regularization for physics-informed constraints

We report a recurrent neural network (RNN) based model is developed as a surrogate to predict nonlinear plastic response under multiaxial loading. The RNN-based model is trained and tested on stress versus strain curves generated using a numerical solution based on the classical radial return method. Besides simply learning the basic constitutive relationship, a novel approach is taken to enforce certain physical conditions. Specifically, regularization is employed to maintain non-negative plastic power density throughout the loading history thereby ensuring monotonically increasing plastic work and thermodynamic consistency. Enforcing physics in this manner permits coupling of the data-driven RNN approach with physics-based knowledge and laws. This has the effect of reducing the necessary amount of data and ensuring known physical laws are not violated. Since, once trained, the model need not perform the expensive task of solving nonlinear equations, its efficiency is orders of magnitude greater than its numerical counterpart. The RNN-based model has been trained on varied sets of data and the accuracy on test datasets validated. The developed model is general and robust and has widespread application such as in the simulation of metal forming, large scale plasticity, and part life prediction.

42 ENGINEERING↗
DOE OSTI2022

VERA Enhancements for Cross Section Shielding and Geometry Capabilities

Two tasks were undertaken in FY22 that focus on VERA enhancements. The first task involved improvements to the new cross section shielding capability that was added to VERA in FY21. This cell-based capability solves the slowing down problem for each pin cell using Dancoff factors calculated from the whole-core problem. The Dancoff factors are determined for each subgroup level for important sets of materials such as fuel rods, control rods, fuel rods loaded with gad, etc. The cross-section shielding is then performed for each cell using a 1D cylindrical collision probabilities (CP) calculation to obtain the equivalence cross sections required for the core transport calculations. The advantage of this method over the whole-core subgroup calculations is efficiency, since far fewer sweeps of the entire core are required.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Results of FY 2023 Alloy 617 and Alloy 709 High-Temperature Crack-Growth Testing

This report summarizes the work performed at Idaho National Laboratory under the “Creep, fatigue and creep-fatigue crack growth tests” task of the “Long-Term VHTR Material Qualification – INL” work package. Work was performed this year to validate the crack growth monitoring setup used with the test frames against both continuous crack length monitoring using an optical camera, as well as post-mortem analysis of marker bands on the fracture surface. Delays prevented the use of a gauge to measure load-line displacement for early tests, and so the creep-fatigue crack growth setup was evaluated using the actuator displacement for a load-line displacement setup. While not ideal, this allowed examination of the shortcomings with the current software setup that was originally designed for performing stress corrosion crack growth rate studies. The method for data collection was modified to link the crack growth monitoring software with Instron’s Wave Matrix software. Once the load-line displacement gauge arrived, the crack growth equipment was successfully modified to permit continuous monitoring of both load-line displacement and crack length. This is critical for creep-fatigue and creep crack growth rate studies for ductile material, as it permits the C* and Ct analyses. Test results are shown for Alloy 617 fatigue and creep-fatigue (without the gauge for load-line displacement measurements), as well as creep-fatigue of Alloy 709, which was performed with the completed test setup, allowing for crack length and load-line displacement monitoring.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Components of aircraft life support systems interact with each other and the user

The life support system in a tactical aircraft provides necessary supplemental oxygen to the aircrew. However, interactions among its various components may generate unexpected breathing loads. We focus here on the interactions between a regulator and breathing mask commonly used together in the U.S. Navy, the CRU-103 regulator and MBU 23/P mask, and some effects of the interactions on the user. The data reported were collected during a larger research effort examining potential physiological and cognitive effects of low regulator inlet pressures. Seventeen participants completed a series of tasks under mild exercise while breathing 40% O 2 (balance N 2 ) from an MBU-23/P mask supplied by a CRU-103 regulator with supply pressures 10, 6, 4, and 2 psig (CRU-103 specifications are for inlet pressures from 5 to 120 psig). Variables measured included flow to the mask and pressures at the regulator supply, in the hose to the mask, and in the mask. In addition to restricting inspiratory flow, low inlet pressure to the CRU-103 caused a counterintuitive overshoot in gas delivery pressure at end-inspiration, a mean increase of 1.5 cm H 2 O between the 10- and 2 psig conditions. The added pressure to the exhalation valve increased the expiratory threshold, the pressure to start expiratory flow, by approximately 2 cm H 2 O, increasing the effort needed to exhale.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Performance Profile of Transformer Fine-Tuning in Multi-GPU Cloud Environments

The study presented here focuses on performance characteristics and trade-offs associated with running machine-learning tasks in multi-GPU environments on both on-site cloud computing resources and commercial cloud services (Azure). Specifically, this study examines these tradeoffs by examining the performance of training and fine-tuning of transformer-based deep-learning (DL) networks on clinical notes and data, a task of critical importance in the medical domain. To this end, we perform DL-related experiments on the widely deployed NVIDIA V100 GPUs and on the newer A100 GPUs connected via NVLink or PCIe. This study analyzes the execution time of major operations to train DL models and investigate popular options to optimize each of them. We examine and present the findings on the impacts that various operations (e.g. data loading into GPUs, training, fine-tuning), optimizations, and system configurations (single vs. multi-GPU, NVLink vs. PCIe) have on the overall training performance.

Begoli, Edmon↗
DOE OSTI2025

HydraGNN v4.0

The new version of HydraGNN v4.0 provides additional core capabilities, such as: Inclusion of multi-body atomistic cluster expansion MACE, polarizable atom interaction neural network PAINN, and equivariant principal neighborhood aggregation (PNAEq) among the message passing layers supported -Inclusion of graph transformers to directly model long-range interactions between nodes that are distant in the graph topology Integration of graph transformers with message passing layers by combining the graph embedding generated by the two mechanisms, which allows for an improved expressivity of the HydraGNN architecture Improved re-implementation of multi-task learning (MTL) to allow its use for stabilized training across imbalanced, multi-source, multi-fidelity data Introduction of multi-task parallelism, a newly proposed type of model parallelism specifically for MTL architectures, which allows to dispatch different output decoding heads to different GPU devices Integration of multi-task parallelism with pre-existing distributed data parallelism to enable a 2D parallelization for distributed training Improved portability of the distributed training across Intel GPUs, which has been testes on ALCF exascale supercomputer Aurora Inclusion of 2-level fine-grained energy profilers portable across NVIDIA, AMD, and Intel GPUs to monitor the power and energy consumption associated with different functions executed by the HydraGNN code during data pre-load and training Restructuring of previous examples and inclusion of new sets of examples to illustrate the download, preprocess, and training of HydraGNN models on new large-scale open-source datasets for atomistic materials modeling (e.g., Alexandria, Transition1x, OMat24, OMol25)

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
DOE OSTI2025

GSplit: Scaling Graph Neural Network Training on Large Graphs via Split-Parallelism

Graph neural networks (GNNs), an emerging class of machine learning models for graphs, have gained popularity for their superior performance in various graph analytical tasks. Mini-batch training is commonly used to train GNNs on large graphs, and data parallelism is the standard approach to scale mini-batch training across multiple GPUs. Data parallel approaches contain redundant work as subgraphs sampled by different GPUs contain significant overlap. To address this issue, we introduce a hybrid parallel mini-batch training paradigm called Split parallelism. Split parallelism avoids redundant work by splitting the sampling, loading, and training of each mini-batch across multiple GPUs. Split parallelism, however, introduces communication overheads that can be more than the savings from removing redundant work. We further present a lightweight partitioning algorithm that probabilistically minimizes these overheads. We implement spllit parllelism in GSplit and show that it outperforms state-of-the-art mini-batch training systems like DGL, Quiver, and P3.

Lim, Seung-Hwan [ORNL] (ORCID:0000000194616866)↗
DOE OSTI2023

Towards a unified nonlocal, peridynamics framework for the coarse-graining of molecular dynamics data with fractures

Molecular dynamics (MD) has served as a powerful tool for designing materials with reduced reliance on laboratory testing. However, the use of MD directly to treat the deformation and failure of materials at the mesoscale is still largely beyond reach. In this work, we propose a learning framework to extract a peridynamics model as a mesoscale continuum surrogate from MD simulated material fracture data sets. Firstly, we develop a novel coarse-graining method, to automatically handle the material fracture and its corresponding discontinuities in the MD displacement data sets. Inspired by the weighted essentially non-oscillatory (WENO) scheme, the key idea lies at an adaptive procedure to automatically choose the locally smoothest stencil, then reconstruct the coarse-grained material displacement field as the piecewise smooth solutions containing discontinuities. Then, based on the coarse-grained MD data, a two-phase optimization-based learning approach is proposed to infer the optimal peridynamics model with damage criterion. In the first phase, we identify the optimal nonlocal kernel function from the data sets without material damage to capture the material stiffness properties. Then, in the second phase, the material damage criterion is learnt as a smoothed step function from the data with fractures. As a result, a peridynamics surrogate is obtained. As a continuum model, our peridynamics surrogate model can be employed in further prediction tasks with different grid resolutions from training, and hence allows for substantial reductions in computational cost compared with MD. We illustrate the efficacy of the proposed approach with several numerical tests for the dynamic crack propagation problem in a single-layer graphene. Our tests show that the proposed data-driven model is robust and generalizable, in the sense that it is capable of modeling the initialization and growth of fractures under discretization and loading settings that are different from the ones used during training.

97 MATHEMATICS AND COMPUTING↗