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Creators/Authors contains: "Ji, Yi"

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  1. Free, publicly-accessible full text available June 30, 2025
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  5. For energy-assisted compression ignition (EACI) engine propulsion at high-altitude operating conditions using sustainable jet fuels with varying cetane numbers, it is essential to develop an efficient engine control system for robust and optimal operation. Control systems are typically trained using experimental data, which can be costly and time consuming to generate due to setup time of experiments, unforeseen delays/issues with manufacturing, mishaps/engine failures and the consequent repairs (which can take weeks), and errors in measurements. Computational fluid dynamics (CFD) simulations can overcome such burdens by complementing experiments with simulated data for control system training. Such simulations, however, can be computationally expensive. Existing data-driven machine learning (ML) models have shown promise for emulating the expensive CFD simulator, but encounter key limitations here due to the expensive nature of the training data and the range of differing combustion behaviors (e.g. misfires and partial/delayed ignition) observed at such broad operating conditions. We thus develop a novel physics-integrated emulator, called the Misfire-Integrated GP (MInt-GP), which integrates important auxiliary information on engine misfires within a Gaussian process surrogate model. With limited CFD training data, we show the MInt-GP model can yield reliable predictions of in-cylinder pressure evolution profiles and subsequent heat release profiles and engine CA50 predictions at a broad range of input conditions. We further demonstrate much better prediction capabilities of the MInt-GP at different combustion behaviors compared to existing data-driven ML models such as kriging and neural networks, while also observing up to 80 times computational speed-up over CFD, thus establishing its effectiveness as a tool to assist CFD for fast data generation in control system training.

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  6. In photosynthesis, absorbed light energy transfers through a network of antenna proteins with near-unity quantum efficiency to reach the reaction center, which initiates the downstream biochemical reactions. While the energy transfer dynamics within individual antenna proteins have been extensively studied over the past decades, the dynamics between the proteins are poorly understood due to the heterogeneous organization of the network. Previously reported timescales averaged over such heterogeneity, obscuring individual interprotein energy transfer steps. Here, we isolated and interrogated interprotein energy transfer by embedding two variants of the primary antenna protein from purple bacteria, light-harvesting complex 2 (LH2), together into a near-native membrane disc, known as a nanodisc. We integrated ultrafast transient absorption spectroscopy, quantum dynamics simulations, and cryogenic electron microscopy to determine interprotein energy transfer timescales. By varying the diameter of the nanodiscs, we replicated a range of distances between the proteins. The closest distance possible between neighboring LH2, which is the most common in native membranes, is 25 Å and resulted in a timescale of 5.7 ps. Larger distances of 28 to 31 Å resulted in timescales of 10 to 14 ps. Corresponding simulations showed that the fast energy transfer steps between closely spaced LH2 increase transport distances by ∼15%. Overall, our results introduce a framework for well-controlled studies of interprotein energy transfer dynamics and suggest that protein pairs serve as the primary pathway for the efficient transport of solar energy. 
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