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DOE OSTI2024

Thermo-Fluid Modeling Framework for Supercomputer Digital Twins: Part 1, Demonstration at Exascale

A thermo-fluid modeling framework is being developed for ExaDigiT---an open-source framework for developing comprehensive digital twins of liquid-cooled supercomputers. The work is being conducted in two parts, and discussion is divided into two companion papers. The work documented in this paper focuses on the development of a cooling system library in Dymola for the Frontier supercomputer at Oak Ridge National Laboratory. The second part, outlined in a companion paper, focuses on a templating structure called Auto-CSM for easily creating model-agnostic, physics-based thermo-fluid cooling system models for liquid-cooled supercomputers using a text-based schema. The cooling model is being developed using primarily the open-source Transient Simulation Framework of Reconfigurable Models (TRANSFORM) library. The library follows the templating architecture developed within the TRANSFORM library for modeling subsystems. A full-system validation was performed to validate a very simple model that is integrated with the system controls, and the results are presented herein.

Kumar, Vineet↗

DOE OSTI2023

Defects in MX2 Phases (DMX) Dataset: STEM Digital Twins

DFT is used to optimize defects in monolayer MX2 phases. We calculate ~600 optimized defect structures, then use multislice simulations in abTEM to generate STEM digital twins, which can be used to train experimental ML. The reference paper for procedures and demonstration of their utility is https://arxiv.org/abs/2305.02917, and the images here correspond with the discussed Messy dataset.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Defects in MX2 (DMX) 2.0: STEM Digital Twins

36 MATERIALS SCIENCE↗

DOE OSTI2025

Artificial Intelligence–Enabled Digital Twin for U.S. Cities

Over 50 participants—including national laboratory researchers, academic scholars, industry representatives, and stakeholders from the City of Chicago—convened in person and online to assess the readiness and potential of an Artificial Intelligence–Enabled Digital Twin (AIDT) for urban systems, with the Greater Chicago area serving as the benchmark location. The workshop underscored that the Chicago Urban Integrated Field Laboratory provides an unparalleled testbed for developing and validating urban DTs—combining dense, multiscale observations, advanced physics-based and AI modeling capabilities, and strong stakeholder and industry engagement. Discussions highlighted available datasets, AI architectures for high resolution, multipurpose urban DTs, key applications, and near- and long-term priorities for scaling this framework within Chicago and to other U.S. and global cities.

AIDT↗

DOE OSTI2025

Digital Twin for Chemical Science: a case study on water interactions on the Ag(111) surface

Directly visualizing chemical trajectories offers insights into catalysis, gas-phase reactions and photoinduced dynamics. Tracking the transformation of chemical species is best achieved by coupling theory and experiment. Here we developed Digital Twin for Chemical Science (DTCS) v.01, which integrates theory, experiment and their bidirectional feedback loops into a unified platform for chemical characterization. DTCS addresses a core question: given a set of experimental conditions, what is the expected outcome and why? It consists of a forward solver that takes a chemical reaction network and predicts spectra under experimental conditions, and an inverse solver that infers kinetics from measured spectra. We applied DTCS to ambient-pressure X-ray photoelectron spectroscopy measurements of the Ag–H2O interface as an example. This approach enables real-time knowledge extraction and guides experiments until a stopping condition is met based on accuracy and degeneracy. As a step toward autonomous chemical characterization, DTCS provides mechanistic knowledge in a verified, standardized manner.

Chemistry↗

DOE OSTI2024

Image-Based Digital Twin for Assessing the Coupled Electro-Chemo-Mechanical Behavior of Li-Ion Batteries

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. In this work, a digital twin is created to investigate the performance of a Li-ion battery cathode and simulate degradation accumulation. Pixel-based model construction is used to represent the complex material geometries from microstructural images supplied by the National Renewable Energy Laboratory (NREL). Because of the expected large deformation and crack opening, the reproducing kernel particle method (RKPM), a meshfree method with discretization at the image pixels, is used to approximate the field variables: electrostatic potential, concentration, and displacement. An interface modified reproducing kernel (IM-RK) is constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The discrete nature of the images' pixel points is employed throughout the model and approximation construction. The mechanical model is verified using an image-based microstructure under tensile loading. A transient electro-chemo-mechanical coupled simulation is performed to evaluate the potential micro-cracking induced degradation of the battery cathode material subjected to charge/discharge cycling.

battery degradation↗

DOE OSTI2025

Digital Twin Framework for PIP-II Linac: AI-Driven Multi-Scale Modeling from Ion Source to 800 MeV

The PIP-II linac will enable >1.2 MW beam power for DUNE, requiring unprecedented operational reliability across its warm front-end (RFQ, MEBT) and five distinct SRF sections operating at 162.5/325/650 MHz. We present a comprehensive digital twin framework uniquely combining a fully differentiable fast beam transport code with neural network surrogates trained on high-fidelity PIC simulations, capturing space charge and nonlinear dynamics beyond traditional envelope codes while achieving 10⁴ speedup at <1% accuracy. End-to-end differentiability enables gradient-based optimization across 500+ parameters simultaneously previously impossible with conventional tools while the model incorporates static/dynamic errors and serves as a virtual commissioning platform for diverse hardware integration. The framework facilitates reinforcement learning for pulsed/CW mode transitions, predictive maintenance through anomaly detection, and autonomous tuning algorithm development with real-time execution capability. Validation against physics simulations shows excellent agreement for the front-end, with initial results demonstrating potential for 30% commissioning time reduction and proactive fault mitigation, providing a scalable blueprint for operating next-generation high-intensity accelerators.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗

DOE OSTI2025

Digital Twin Framework for PIP-II Linac: AI-Driven Multi-Scale Modeling from Ion Source to 800 MeV

The PIP-II linac will enable >1.2 MW beam power for DUNE, requiring unprecedented operational reliability across its warm front-end (RFQ, MEBT) and five distinct SRF sections operating at 162.5/325/650 MHz. We present a comprehensive digital twin framework uniquely combining a fully differentiable fast beam transport code with neural network surrogates trained on high-fidelity PIC simulations, capturing space charge and nonlinear dynamics beyond traditional envelope codes while achieving 10⁴× speedup at <1% accuracy. End-to-end differentiability enables gradient-based optimization across 500+ parameters simultaneously—previously impossible with conventional tools—while the model incorporates static/dynamic errors and serves as a virtual commissioning platform for diverse hardware integration. The framework facilitates reinforcement learning for pulsed/CW mode transitions, predictive maintenance through anomaly detection, and autonomous tuning algorithm development with real-time execution capability. Validation against physics simulations shows excellent agreement for the front-end, with initial results demonstrating potential for 30% commissioning time reduction and proactive fault mitigation, providing a scalable blueprint for operating next-generation high-intensity accelerators.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗

DOE OSTI2025

Unified differentiable digital twin for the IOTA/FAST facility

As the design complexity of modern accelerators grows, there is more interest in using advanced simulations that have fast execution time or produce insights about accelerator state. One notable example of additional information are gradients of physical observables with respect to design parameters produced by differentiable simulations. The IOTA/FAST facility has recently begun a program to implement and experimentally validate a unified start-to-end differentiable digital twin to serve as a virtual accelerator test stand, allowing for rapid prototyping of new software and experiments with minimal beam time costs. In this contribution we will discuss our plans and progress. Specifically, we will cover the selection and benchmarking of both physics and ML codes, the development of generic interfaces between device models and surrogate or physics-based sections, and the export of the parameters through either a deterministic event loop or a fully asynchronous EPICS soft input/output controller. We will also discuss challenges in model calibration and uncertainty quantification, as well as future plans to support larger proton accelerators like PIPII and Booster.

Kuklev, Nikita [Fermilab]↗

DOE OSTI2025

End-to-end differentiable digital twin for the IOTA/FAST facility

As the design complexity of modern accelerators grows, there is more interest in using controllable-fidelity simulations that have fast execution time or can yield additional insights about accelerator state. One notable example of additional information are gradients of physical observables with respect to design parameters produced by differentiable simulations. The IOTA/FAST facility has recently begun a program to implement and experimentally validate an end-to-end digital twin to serve as a virtual accelerator test stand, allowing for rapid prototyping of new software and experiments with minimal beam time costs. In this contribution we will discuss our plans and progress. Specifically, we will cover the selection and benchmarking of both physics and ML codes for linac and ring simulation, the development of generic interfaces between surrogate and physics-based sections, and presenting the control interface as either a deterministic event loop or a fully asynchronous EPICS soft input/output controller. We will also discuss challenges in model calibration and uncertainty quantification, as well as future plans to implement larger proton accelerators like PIPII and Booster.

Kuklev, N. [Fermilab]↗

DOE OSTI2020

Augmented Kalman filter with a reduced mechanical model to estimate tower loads on a land-based wind turbine: a step towards digital-twin simulations

This article presents an application of the Kalman filtering technique to estimate loads on a wind turbine. The approach combines a mechanical model and a set of measurements to estimate signals that are not available in the measurements, such as wind speed, thrust, tower position, and tower loads. The model is severalfold faster than real time and is intended to be run online, for instance, to evaluate real-time fatigue life consumption of a field turbine using a digital twin, perform condition monitoring, or assess loads for dedicated control strategies. The mechanical model is built using a Rayleigh–Ritz approach and a set of joint coordinates. We present a general method and illustrate it using a 2-degrees-of-freedom (DOF) model of a wind turbine and using rotor speed, generator torque, pitch, and tower-top acceleration as measurement signals. The different components of the model are tested individually. The overall method is evaluated by computing the errors in estimated tower-bottom-equivalent moment from a set of simulations. From this preliminary study, it appears that the tower-bottom-equivalent moment is obtained with about 10 % accuracy. The limitation of the model and the required steps forward are discussed.

17 WIND ENERGY↗

DOE OSTI2026

Virtual Inspection of Advanced Manufacturing via Process-Scale Digital Twins (Abbreviated Report)

Inspection and certification comprise the most significant bottlenecks in advanced manufacturing for NNSA applications, often requiring far more time and resources than the fabrication of the parts themselves. Traditional methods, such as manual review and X-ray computed tomography, are not only slow and costly, but also struggle to provide a clear connection between manufacturing instructions and the final performance of critical components. This gap limits both the agility and assurance needed to support the modernization and safety of the United States nuclear stockpile. In response, our Strategic Initiative established a digital twin framework that integrates realtime process monitoring, automated data analysis, and immersive virtual reality collaboration into a unified inspection pipeline. By leveraging data from sensors, machine instructions, and imaging, we created high-fidelity virtual models of manufactured parts that could be rapidly analyzed and certified. This approach was first demonstrated with Direct Ink Write, and then extended to other manufacturing settings, including conventional (or “subtractive”) manufacturing and to predict the end of life performance of parts per the aging and lifetimes programs. The result is a transformational capability: inspection times have been reduced by a factor of 120,000 without loss of accuracy and while simultaneously improving traceability and confidence in part quality. This framework not only streamlines certification for critical applications, but also positions the national security enterprise to respond more flexibly to emerging challenges, supporting agile manufacturing and digital engineering practices across a broad range of mission-relevant domains.

42 ENGINEERING↗

DOE OSTI2024

A nuclear power plant digital twin for developing robot navigation and interaction

As robot technologies are rapidly improving, an increasing number of new ideas on utilizing robots for automated operation and maintenance tasks in nuclear power plants (NPPs) are being studied. However, due to safety concerns, researchers hardly found opportunities to test their new robot solutions on physical NPPs. In that sense, an efficient and realistic simulation environment plays a vital role in the development of automation systems for an NPP. In this paper, we propose the design of a 3D digital twin system capable of simulating NPP in real-time. This system obtains the data from a full-scope NPP simulator to reproduce the operating conditions of the plant. In addition, a scenario of a team of robots performing inspection tasks like temperature and pressure measurements will highlight its usability. This system enables development of intelligent robot swarms to deploy for inspection and maintenance purposes. It will positively impact autonomous control and operations for many types of reactors by reducing uncertainty in autonomous control and providing the tools necessary for remote intervention.

Energy & Fuels↗

DOE OSTI2024

Digital Twin for Chemical Science (DTCS) v0.01

Directly visualizing the trajectories of chemistry can unravel novel insights into the behavior of catalysts, gas phase reactions, photo-induced dynamics, and building blocks for quantum information processing. The ability of explicitly identifying, tracking, and tagging the exchange of matter, hence the annihilation and creation of new chemical species, can be best realized through a close coupling of theory and experiment. While the synchrotron-based characterization facilities propelled rapidly in its hardware, providing higher brightness, better resolution, and more precision, the software infrastructure is lagging. We developed DTCS (Digital Twin for Chemical Science) v.01, a central platform that faithfully mimics advanced instrumentations in Scientific User Facilities, by solving a variety of technical challenges in data acquisition, analysis, and model-driven interpretation. Rooted in physics and accelerated by AI, we validated this concept by direct comparison with precise experimental X-ray Photoelectron Spectroscopy (XPS) observations using a ubiquitous metal-water interfacial scenario, i.e., Ag/H2O as our main narrative. The DTCS v.01 input mirrors how the bench chemists work, with the output directly linked to the end station computer, thereby providing a user-friendly, knowledge-driven, and accessible user experience with mechanistic insights standardized in a way that are ready to be published, versioned, and transferred flexibly.

Qian, Jin↗

DOE OSTI2022

Self Configuring Digital Twin for Optimizing E-Waste Recycling

Electronic waste recycling industry needs a decision support tool for optimizing their processes to become cost competitive. We developed a software called CMAT, Comprehensive Manufacturing Assessment Tool. The aim of CMAT is to provide the e-waste recycling companies with a fully customizable decision support framework that analyzes the optimal supply chain configurations. The software optimizes the logistics operations, helps to identify the best recycling process configuration, and generates valuable insights regarding the economic performance of different categories of e-waste. The ultimate purpose of the tool is to assist the users developing a digital twin of their processes and to provide insights on questions pertinent to the e-waste recycling industry including how to increase efficiency and reduce costs, energy consumption, and greenhouse gas emissions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Development of Emergency Vehicle Preemption Strategies on Smart Corridors in a Digital Twin Environment

Emergency Response Vehicles (ERVs), such as firetrucks, ambulances, etc. operate with the purpose of saving lives and mitigating property damage. As such, ERV travel-time reductions may result in significant benefits to the community. A common strategy to improve travel times is Emergency Vehicle Preemption (EVP). EVP seeks to reduce ERV delays by providing the right-of-way to ERVs as they approach an intersection. This study proposes a new Dynamic Preemption strategy that determines the need for preemption prior to the ERV reaching the vicinity of the intersection, utilizing real-time data streams. This paper evaluates the effectiveness of some existing and proposed preempt control strategies using a digital twin testbed consisting of a series of signalized intersections on an urban arterial in Georgia. The best EVP strategy maximizes the improvement in ERV travel time while minimizing the adverse effect of preemption on the traffic in conflicting directions. Therefore, this study evaluates both the positive impact of EVP on the ERV as well as the adverse impact on the cross-street traffic. The study found that the potential exists for significant improvements in ERV travel time with the proposed Dynamic Preemption strategy, with minimal impact to the conflicting traffic. For the simulation corridor there was a 20% reduction in the ERV travel times with the implementation of the Dynamic Preemption strategy, compared to traditional EVP practices.

Roy, Somdut [Georgia Institute of Technology]↗

DOE OSTI2026

Machine Tool Data Analytics for Digital Twin and Machine Predictive Maintenance

The primary objective of this project is to improve machining process performance using in-process machining data from the machine tool controller and external sensors. Advances in the Industrial Internet of Things (IIoT) enable monitoring of machines using controller data. Examples of the data provided by a controller include execution status of the controller, part count, block of code being executed, door status, tool position, the spindle and axis load, etc. MTConnect and OPC-UA are the two common protocols for capturing machine information. In this collaboration, methods for retrieving the machine controller data from selected machine tool controls and making these data accessible in different subsystems (such as digital twins and machine maintenance portals, etc.) will be developed and tested. In addition, analytics to improve machining process performance (by increasing productivity and reducing downtime) will be developed.

42 ENGINEERING↗

DOE OSTI2025

Raman Digital Twin of Monolayer Janus Transition Metal Dichalcogenides

Monolayer transition metal dichalcogenides (TMDs) are a key class of two-dimensional (2D) materials with broad technological potential. Their Janus counterparts exhibit unique properties due to broken out-of-plane symmetry and further enrich the functionalities of TMDs. However, experimental synthesis and identification of Janus TMDs remain challenging. It is thus highly desirable to have a rapid, simple, and in situ characterization technique to monitor, in real time, the conversion process from the parent to Janus structure. Raman spectroscopy stands out for such a task as it is a powerful, nondestructive, and very commonly used tool to characterize 2D materials both in situ and ex situ. To realize the full potential of Raman spectroscopy on rapid characterization of Janus TMDs, we present a computational “Raman digital twin” library for various monolayer Janus TMDs in both 2H and Td phases. We focus on group-6 TMDs: MoS 2 , WS 2 , MoSe 2 , WSe 2 , MoTe 2 , WTe 2 and their Janus variants: MoSSe, MoSTe, MoSeTe, WSSe, WSTe, and WSeTe. Using first-principles density functional theory (DFT), we calculate their vibrational properties and predict distinct Raman fingerprints. These phonon and Raman signatures reflect each material’s structural symmetry and atomic composition, enabling clear identification via Raman spectroscopy. Our theoretical work supports experimental efforts by providing benchmarks for material identification, structural analysis, and quality control. In conclusion, the computational library expedites the discovery and development of Janus 2D materials, facilitating tighter integration between theoretical predictions and experimental validation.

Chalcogenides↗