The framework enables the study of "what-if" scenarios, system optimizations, and virtual prototyping of future systems. Using Frontier as a case study, we demonstrate the framework's capabilities by replaying six months of system telemetry for systematic verification and validation. Such a comprehensive analysis of a liquid-cooled ex-ascale supercomputer is the first of its kind. ExaDigiT elucidates complex transient cooling system dynamics, runs synthetic or real workloads, and predicts energy losses due to rectification and voltage conversion. Throughout our paper, we present lessons learned to benefit HPC practitioners developing similar digital twins. We envision the digital twin will be a key enabler for sustainable, energy-efficient supercomputing.

In Computational Fluid Dynamics (CFD), coarse mesh simulations offer computational efficiency but often lack precision. Applying conventional super-resolution to these simulations poses a significant challenge due to the fundamental contrast between downsampling high-resolution images and authentically emulating low-resolution physics. The former method conserves more of the underlying physics, surpassing the usual constraints of real-world scenarios. We propose a novel definition of super-resolution tailored for PDE-based problems. Instead of simply downsampling from a high-resolution dataset, we use coarse-grid simulated data as our input and predict fine-grid simulated outcomes. Employing a physics-infused UNet upscaling method, we demonstrate its efficacy across various 2D-CFD problems such as discontinuity detection in Burger's equation, Methane combustion, and fouling in Industrial heat exchangers. Our method enables the generation of fine-mesh solutions bypassing traditional simulation, ensuring considerable computational saving and fidelity to the original ground truth outcomes. Through diverse boundary conditions during training, we further establish the robustness of our method, paving the way for its broad applications in engineering and scientific CFD solvers.

Gray-box models offer significant benefit over black-box approaches for equipment emulator development for equipment since their integration of physics provides more confidence in the model outside of the training domain. However, challenges such as model nonlinearity, unmodeled dynamics, and local minima introduce uncertainties into grey-box creation that contemporary approaches have failed to overcome, leading to their under-performance compared with black-box models. This paper seeks to address these uncertainties by injecting noise into the training dataset. This noise injection enriches the dataset and provides a measure of robustness against such uncertainties. A dynamic model for a water-to-water heat exchanger has been used as a demonstration case for this approach and tested using a pair of real devices with live data streaming. Compared to the unprocessed signal data, the application of noise injection resulted in a significant reduction in modeling error (root mean square error), decreasing from 0.68 to 0.27{\deg}C. This improvement amounts to a 60% enhancement when assessed on the training set, and improvements of 50% and 45% when validated against the test and validation sets, respectively.

Process design is a creative task that is currently performed manually by engineers. Artificial intelligence provides new potential to facilitate process design. Specifically, reinforcement learning (RL) has shown some success in automating process design by integrating data-driven models that learn to build process flowsheets with process simulation in an iterative design process. However, one major challenge in the learning process is that the RL agent demands numerous process simulations in rigorous process simulators, thereby requiring long simulation times and expensive computational power. Therefore, typically short-cut simulation methods are employed to accelerate the learning process. Short-cut methods can, however, lead to inaccurate results. We thus propose to utilize transfer learning for process design with RL in combination with rigorous simulation methods. Transfer learning is an established approach from machine learning that stores knowledge gained while solving one problem and reuses this information on a different target domain. We integrate transfer learning in our RL framework for process design and apply it to an illustrative case study comprising equilibrium reactions, azeotropic separation, and recycles, our method can design economically feasible flowsheets with stable interaction with DWSIM. Our results show that transfer learning enables RL to economically design feasible flowsheets with DWSIM, resulting in a flowsheet with an 8% higher revenue. And the learning time can be reduced by a factor of 2.

We demonstrate a Physics-informed Neural Network (PINN) based model for real-time health monitoring of a heat exchanger, that plays a critical role in improving energy efficiency of thermal power plants. A hypernetwork based approach is used to enable the domain-decomposed PINN learn the thermal behavior of the heat exchanger in response to dynamic boundary conditions, eliminating the need to re-train. As a result, we achieve orders of magnitude reduction in inference time in comparison to existing PINNs, while maintaining the accuracy on par with the physics-based simulations. This makes the approach very attractive for predictive maintenance of the heat exchanger in digital twin environments.

Building performance has been shown to degrade significantly after commissioning, resulting in increased energy consumption and associated greenhouse gas emissions. Continuous Commissioning using existing sensor networks and IoT devices has the potential to minimize this waste by continually identifying system degradation and re-tuning control strategies to adapt to real building performance. Due to its significant contribution to greenhouse gas emissions, the performance of gas boiler systems for building heating is critical. A review of boiler performance studies has been used to develop a set of common faults and degraded performance conditions, which have been integrated into a MATLAB/Simulink emulator. This resulted in a labeled dataset with approximately 10,000 simulations of steady-state performance for each of 14 non-condensing boilers. The collected data is used for training and testing fault classification using K-nearest neighbour, Decision tree, Random Forest, and Support Vector Machines. The results show that the Support Vector Machines method gave the best prediction accuracy, consistently exceeding 90%, and generalization across multiple boilers is not possible due to low classification accuracy.

SFILES is a text-based notation for chemical process flowsheets. It was originally proposed by d'Anterroches (2006) who was inspired by the text-based SMILES notation for molecules. The text-based format has several advantages compared to flowsheet images regarding the storage format, computational accessibility, and eventually for data analysis and processing. However, the original SFILES version cannot describe essential flowsheet configurations unambiguously, such as the distinction between top and bottom products. Neither is it capable of describing the control structure required for the safe and reliable operation of chemical processes. Also, there is no publicly available software for decoding or encoding chemical process topologies to SFILES. We propose the SFILES 2.0 with a complete description of the extended notation and naming conventions. Additionally, we provide open-source software for the automated conversion between flowsheet graphs and SFILES 2.0 strings. This way, we hope to encourage researchers and engineers to publish their flowsheet topologies as SFILES 2.0 strings. The ultimate goal is to set the standards for creating a FAIR database of chemical process flowsheets, which would be of great value for future data analysis and processing.

Depending on climate conditions, the availability of renewables and other factors, immersion cooling can make a profound difference in both energy consumption and costs.

In the 2015 film "Creed," aged boxing legend Rocky Balboa stares up at the sky in confusion after his young protege tells him a smartphone picture has been saved in the cloud. Rocky might feel even more befuddled if he heard about Microsoft's experiment in putting the cloud's computer servers under the sea. As crzay as it sounds, the underwater data center initiative, called Project Natick, could revolutionize the way companies Internet services such as streaming video, music, or games. Microsoft's first underwater test involved a car-sized capsule that weighs more than 17,236 kilograms and has a computing power equivalent to 300 desktop computers. That's tiny compared with existing data centers.