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At least 145 records · Page 8

Coupling to rotational manifolds to improve gas-phase pump–probe spectroscopic models

The physical picture of gas-phase optical transitions is normally presented as an isolated two-level system balanced by upward and downward processes. Isolated models assume a phenomenological treatment of collisional dephasing but do not strictly account for collisional population exchange with the rotational baths. While this assumption is valid under low-intensity conditions, where excitation is rate-limiting, isolated models can deviate from Beer’s Law at sufficient pressures and monochromatic intensities when both collisional broadening and power broadening are comparable to (or greater than) lifetime broadening, which are not uncommon conditions for cavity enhanced spectroscopies in the mid-IR spectral range. Although this problem has been addressed by rate-equation models for linear absorption measurements, a general treatment for multi-level quantum mechanical models suitable for non-linear absorption measurements (two-photon/two-color/pump–probe) is lacking. Isolated models require physical parameter inputs that disagree with expected values by at least an order of magnitude. These non-physical models undermine the ability to predict non-linear signal strengths under untested conditions and thereby limit the potential to optimize the sensitivity of non-linear spectroscopies and to expand their analytical applications (e.g., new analytes and/or buffer gases, changes in cavity free-spectral-range, changes in intracavity powers or wavelengths, and accurate investigation of physical phenomena). In this study, we derive bath-coupled models for gaseous pump–probe spectroscopy by application of the quantum Lindblad equation and detailed balance. Bath-coupled models are shown to fit data consistently across variations in intensity and agree with all physically expected values.

Cavity ring-down spectroscopy

Uncertainty Quantification and Sensitivity Analysis of Low-Dimensional Manifold via Co-Kurtosis PCA in Combustion Modeling

For multi-scale multi-physics applications e.g., the turbulent combustion code Pele, robust and accurate dimensionality reduction is crucial to solving problems at exascale and beyond. A recently developed technique, Co-Kurtosis based Principal Component Analysis (CoK-PCA) which leverages principal vectors of co-kurtosis, is a promising alternative to traditional PCA for complex chemical systems. To improve the effectiveness of this approach, we employ Artificial Neural Networks for reconstructing thermo-chemical scalars, species production rates, and overall heat release rates corresponding to the full state space. Our focus is on bolstering confidence in this deep learning based non-linear reconstruction through Uncertainty Quantification (UQ) and Sensitivity Analysis (SA). UQ involves quantifying uncertainties in inputs and outputs, while SA identifies influential inputs. One of the noteworthy challenges is the computational expense inherent in both endeavors. To address this, we employ the Monte Carlo methods to effectively quantify and propagate uncertainties in our reduced spaces while managing computational demands. Our research carries profound implications not only for the realm of combustion modeling but also for a broader audience in UQ. By showcasing the reliability and robustness of CoK-PCA in dimensionality reduction and deep learning predictions, we empower researchers and decision-makers to navigate complex combustion systems with greater confidence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Invertible Design Manifolds for Heat Transfer Surfaces (INVERT) (Final Technical Report)

This final report briefly reviews the main technical accomplishments of the INVERT award, summarizes existing or planned publications or transitions from the effort, and lastly reviews T2M strategies resulting from the program. Specifically, under the award, our team studied three main technical areas and performed one preliminary T2M study on the cost-benefit analysis of Inverse Design Methods and one major software release (the Maryland Inverse Design Benchmark Suite).

97 MATHEMATICS AND COMPUTING

A multidomain and multidimensional numerical analysis of flow in fuelside preburner, high pressure turbine, hot gas manifold and main injector assembly of the Space Shuttle main engine

The Space Shuttle Main Engine (SSME) consists of a large number of critical components each serving a special purpose. Any design change in one of these components not only alters its performance but also the performance of the ones in the upstream and in the downstream. To evaluate the effects of such a design change on the flow fields and on SSME's overall performance a multidomain and multidimensional analytical procedure has been developed and applied here to the series of components on the fuel side of the SSME. The results obtained from the multidomain analysis and their comparison with the single-domain solution when the SSME is operating at Full Power Load indicates that the multidomain model shows greater realism. It is concluded that this modeling technique would assist the designer significantly to achieve still higher performance levels of the SSME.

Mukerjee, T.

A new way to interpret the DIRAC equation in a non-Riemannian manifold

The idea of internal mass terms introduced in ref. (1), is shown not to be an appropriate hypothesis when it is placed in connection with the components of the generalized (matrix) vierbeins being proportional to the Riemannian (gravitational) vierbeins. It would result in an undesirable canceling of the Electromagnetic and the Yang-Mills components in the generalized metric. Another hypothesis is introduced where the wave function psi is Taylor expanded in a small parameter p.

Marques-Bonham, Sirley