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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Accessing the triplet manifold of naphthalene benzimidazole–phenanthroline in rhenium(i) bichromophores

In this work, the steady-state and ultrafast to supra-nanosecond excited state dynamics of fac-[Re(NBI-phen)(CO) 3 (L)](PF 6 ) (NBI-phen = 16H-benzo[4',5']isoquinolino[2',1':1,2]imidazo[4,5-f][1,10]phenanthrolin-16-one) as well as their respective models of the general molecular formula [Re(phen)(CO) 3 (L)](PF 6 ) (L = PPh 3 and CH 3 CN) has been investigated using transient absorption and time-gated photoluminescence spectroscopy. The NBI-phen containing molecules exhibited enhanced visible light absorption with respect to their models and a rapid formation (<6 ns) of the triplet ligand-centred (LC) excited state of the organic ligand, NBI-phen. These triplet states exhibit an extended excited state lifetime that enable the energized molecules to readily engage in triplet–triplet annihilation photochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High-resolution infrared spectroscopy of jet cooled CH 2 Br radicals: The symmetric CH stretch manifold and absence of nuclear spin cooling

Direct laser absorption of a slit supersonic discharge expansion provides the first high-resolution spectroscopic results on the symmetric CH stretch excitation (ν 1 ) of the bromomethyl (CH 2 Br) radical in the ground electronic state. Narrowband (<1 MHz) mid-infrared radiation is produced by difference-frequency generation of two visible laser beams, with the open shell halohydrocarbon radical generated by electron dissociative attachment of CH 2 Br 2 in a discharge and rapidly cooled to T rot = 18 ± 1 K in the subsequent slit-jet supersonic expansion. A rovibrational structure in the radical spectrum is fully resolved, as well as additional splittings due to spin-rotation effects and 79 Br/ 81 Br isotopologues in natural abundance. Spectroscopic constants and band origins are determined by fitting the transition frequencies to a non-rigid Watson Hamiltonian, yielding results consistent with a vibrationally averaged planar radical and an unpaired electron in the out-of-plane p π orbital. Additionally, extensive satellite band structure from a vibrational hot band is observed and analyzed. The hot band data is compared to CFOUR/VPT2 (CCSD(T)cc-pVQZ) ab initio anharmonic predictions of the vibration rotation alpha matrix, which permits unambiguous assignment to CH 2 symmetric-stretch excitation built on the singly excited CH 2 out-of-plane bending mode (ν 1 + ν 4 ← ν 4 ). Longitudinal cooling of the Doppler width in the slit-jet expansion geometry also reveals partially resolved hyperfine structure on transitions out of the lowest angular momentum states in excellent agreement with predictions based on microwave studies. High level ab initio MOLPRO calculations [CCSD(T)-f12b/VnZ-f12 (n = 3, 4, CBS)] are also performed with explicitly correlated f12 electron methods for the out-of-plane CH 2 bending mode over the halogen series CH 2 X (X = F, Cl, Br, I), which clearly reveals a non-planar geometry for X = F (with a ΔE ≈ 0.3 kcal/mol barrier) and yet planar equilibrium geometries for X = Cl, Br, and I. Finally, a detailed Boltzmann analysis of the transition intensities provides support for negligible collisional equilibration of the entangled H atom nuclear spin states on the few hundred microsecond time scale and high collision densities of a slit supersonic expansion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

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↗
DOE OSTI2024

Integrating subsystem embedding subalgebras and coupled cluster Green’s function: a theoretical foundation for quantum embedding in excitation manifold

Here, in this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-system embedding sub-algebras coupled cluster (SES-CC) formalism. This integration focuses primarily on delineating the characteristics of the sub-system and the corresponding segments of the Green's function, defined explicitly by active orbitals. Crucially, our work involves the adaptation of the SES-CC paradigm, addressing the left eigenvalue problem through a distinct form of Hamiltonian similarity transformation. This advancement not only facilitates a comprehensive representation of the interaction between the embedded sub-system and its surrounding environment but also paves the way for the quantum mechanical description of multiple embedded domains, particularly by employing the emergent quantum flow algorithms. Our theoretical underpinnings further set the stage for a generalization to multiple embedded sub-systems. This expansion holds significant promise for the exploration and application of non-equilibrium quantum systems, enhancing the understanding of system–environment interactions. In doing so, the research underscores the potential of SES-CC embedding within the realm of quantum computations and multi-scale simulations, promising a good balance between accuracy and computational efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Reliability-Informed Economic and Energy Evaluation for Bi-Level Design for Remanufacturing: A Case Study of Transmission and Hydraulic Manifold

Abstract Design for remanufacturing (DfRem) is one attractive strategy that encourages the reuse of a product and extends the product's life cycle. Traditional design processes often only consider product reliability at an early design stage. However, from the perspective of environmental sustainability, it is becoming increasingly important to evaluate the long-term economic and environmental impacts of design decisions during early-stage design. We propose a bi-level DfRem framework consisting of system-level reusability allocation and component-level design tradeoff analysis, considering reliability and product warranty policy. First, a system-level reusability allocation problem aims at a theoretical exploration of the design space where all the components comprising the system are allocated certain reuse rates to achieve target energy savings with minimum cost. Following the theoretical exploration at the system level, a component-level analysis looks at practical design options for each component and trades-off between the overall cost and energy consumption for multiple remanufacturing cycles. Both levels of the framework require modeling component reuse for multiple remanufacturing cycles, which we achieve by using a branched power-law model that provides probabilistic scenarios of reusing the component or replacing it with a new part. We demonstrate the utility of this framework with the case study of an infinitely variable transmission (IVT) used by some agricultural machines manufactured by John Deere and show snapshots of a prototype software tool that we developed for easy use by designers.

Engineering↗
DOE OSTI2022

Space-Split Algorithm for Sensitivity Analysis of Discrete Chaotic Systems With Multidimensional Unstable Manifolds

Accurate approximations of the change of a system's output and its statistics with respect to the input are highly desired in computational dynamics. Ruelle's linear response theory provides breakthrough mathematical machinery for computing the linear response of chaotic dynamical systems. In this paper, we propose an algorithm for sensitivity analysis of discrete chaos with an arbitrary number of positive Lyapunov exponents. We combine the concept of perturbation space-splitting, which regularizes Ruelle's original expression, together with measure-based parameterization of the expanding subspace. We use these tools to rigorously derive trajectory-following recursive relations that converge exponentially fast, and construct a memory-efficient Monte Carlo scheme for derivatives of the output statistics. Thanks to the regularization and lack of simplifying assumptions on the system's behavior, our method is immune to the common problems of other popular methods such as the exploding tangent solutions and unphysical shadowing directions. Here, we provide a ready-to-use algorithm, analyze its complexity, and demonstrate several numerical examples of sensitivity computation using physically-inspired low-dimensional systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A manifold learning perspective on surrogate modeling of nitrate concentration in the Kansas River

Abstract A non-linear surrogate model of nitrate concentration in the Kansas River (USA) is described. The model is an (almost) Piece-wise Linear response surface that provides a mean field approximation to the dynamics of the measured data for nitrate plus nitrite (target product) correlations to turbidity and chlorophyll-a concentrations (input variables). The method extends the United States Geological Survey’s linear procedures for surrogate data modeling allowing for better approximations for river systems exhibiting algal blooms due to nutrient-rich source waters. The model and visualization procedures illustrated in the Kansas River example should be generally applicable to many medium-size rivers in agricultural regions.

Tufillaro, Nicholas (ORCID:0009000628968832)↗