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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multiparametric optical label-free imaging to analyze plant cell wall assembly and metabolism. (Final Report)

Plant tissues are often considered not ideal for fluorescence imaging because of the pervasive intrinsic fluorescence of many plant metabolites and the intricate interactions with light of the many semi-crystalline polymers at the cell wall. Our project aims to take advantage of this observed shortcoming by developing a label-free, optical microscopy platform for characterizing multiple fingerprints of important cell wall components and stress-related, at subcellular scale resolution. The new imaging system can collect fingerprints from both emitted and scattered light that can inform on the chemical nature, subcellular distribution, anisotropy, and molecular environment of multiple cell wall components in intact plant tissues. We are combining these imaging capabilities with computational tools that enable correlated registration, integration, and analysis. This fully integrated, multiparametric optical system will be used to address biological problems connected to cell wall assembly in grasses. This includes a focus on developmental and environmental variation of cell wall impregnation with silica, lignin, suberin, and cutin in different tissues and cell types. Our research plan comprises three main goals: (1) To develop an accessible imaging platform and associated open-source software able to extract and integrate fingerprints from fluorescence-associated (multispectral emission, lifetime, and polarization), wide-field polarimetry, second harmonic generation (SHG), and stimulated Raman scattering signals (SRS); (2) To determine unique combination of fingerprints for various cell wall components and selected metabolites; (3) To analyze the process of cell wall silicification in grasses and determine how silicification affects cell wall properties and lignin, cutin, and suberin deposition in other cell types under differ stress conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A spatial superstructure approach to the optimal design of modular processes and supply chains

Modularity is a design principle that aims to provide flexibility for spatio-temporal assembly/disassembly and reconfiguration of systems. This design principle can be applied to multiscale (hierarchical) manufacturing systems that connect units, processes, facilities, and entire supply chains. Designing modular systems is challenging because of the need to capture spatial interdependencies that arise between system components due to product exchange/transport between components and due to product transformation in such components. In this work, we propose an optimization framework to facilitate the design of modular manufacturing systems. Central to our approach is the concept of a spatial superstructure, which is a graph that captures all possible system configurations and interdependencies between components. The spatial superstructure is a generalization of the notion of a superstructure and of a p-graph used in process design, in that it encodes spatial (geographical) context of the system components. Here, we show that this generalization facilitates the simultaneous design and analysis of processes, facilities, and of supply chains. Our framework aims to select the system topology from the spatial superstructure that minimizes design cost and that maximizes design modularity. We show that this design problem can be cast as a mixed-integer, multi-objective optimization formulation. We demonstrate these capabilities using a case study arising in the design of a plastic waste upcycling supply chain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Knoxville's Community Development Corporation

Develop and field validate integrated retrofit solutions (overclad composite panels, easy-to-install panel connections, and a cost-effective approach to gather measurements of existing facades) that are applicable to residential and mid-size commercial buildings, although components of the retrofit package can be implemented in other buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Validating Connected, Automated, and Electric Vehicle Models and Simulation - Research Performance Progress Report

The objective of this project is to test connected and automated vehicles with both electrified and internal combustion engine powertrains to support updates and validation of modeling and simulation tools. This includes the development of the components and network architecture to execute and collect empirical data for multiple scenarios and traffic interactions. Specific program objectives include: • Translate Lab algorithms into vehicle and infrastructure controls • Conduct physical testing at realistic scale • Evaluate system performance • Improve models using empirical data • Improve control algorithms from lessons learned • Identify system and algorithm assumptions which need refinement It is important to note that the objective of this project was not to demonstrate the efficacy of the selected algorithms to improve energy efficiency but rather to validate and improve modeling and simulation tools using empirical data. While it is a desirable outcome to concurrently demonstrate improved energy efficiency through use of these algorithms, and in most cases that was the outcome, the success of this project was not predicated on the performance of the algorithm towards improving energy efficiency across all scenarios and test matrices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Metabolic and functional connections between cytoplasmic and chloroplast triacylglycerol storage

Neutral lipids in the form of triacylglycerol (TAG) have emerged as critical regulators of cellular energy balance, lipid homeostasis, growth, development and stress response in organisms ranging from plants to yeast. Although TAGs are mostly recognized as the main storage component in cytoplasmic lipid droplets (LDs), TAG-rich LDs with similar structural and functional characteristics to those found in the cytoplasm also exist in chloroplasts of microalgae and higher plants. Chloroplasts contain up to 70% of total lipids in photosynthetic cells, yet how organisms maintain chloroplast lipid homeostasis remains an under-investigated area of research. In this work, we summarize the current state of knowledge about the metabolism of TAG and its function in chloroplasts, with a focus on the enzymes catalyzing the final steps of TAG assembly and the role of TAG synthesis in protection against lipotoxicity. We also discuss emerging data regarding connections between cytoplasmic and chloroplast TAG metabolism and the role of autophagy in the degradation of chloroplast storage lipids.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Kinetic Measurements in Heterogeneous Catalysis

This contribution is about the experimental determination of the rate of a heterogeneous catalytic reaction and the analysis of kinetic data. In this case, the reaction rate can be defined as the frequency at which the closed sequence of elementary steps transforming reactants into products is occurring. However, the rate of chemical reaction is not directly observed; rather, one records the rate of substance change. The rate of chemical reaction is calculated based on the rate of substance change and assumed stoichiometry of the reaction. In order to make this an intensive quantity (i.e., independent of the volume in which the reaction is performed, this frequency is divided by the latter or by a quantity proportional to the latter). As the focus of what follows is on heterogeneously catalyzed reactions this can be the catalyst mass, the catalyst surface area or the total number of active sites present in the reaction volume confined by the walls of a chemical reactor. For example, the rate may be reported as one of the following: Net rate of consumption/production of component i mol m-3 s-1 Net specific rate of consumption/production of component i mol kg-1 s-1 Rate of substance change (per unit volume of catalyst) mol m-3 s-1 Specific reaction rate (per unit mass of catalyst) mol kg-1 s-1 Net rate of consumption/production of component i mol m-2 s-1 The turnover frequency (TOF) is a characteristic originally introduced by Boudart [1] is expressed as TOF=R/G_tot , where R is the steady-state rate of reactant consumption or product generation and G_totis the total areal density of active sites [mol m-2]. The latter is typically taken from experimental chemisorption data obtained at low temperature. The advancement of a chemical reaction leads to changes in the amounts of reactants and products which, for a stoichiometric single reaction, are connected by the stoichiometric coefficients. In many cases, for the sake of simplicity, we will assume that the investigated reaction proceeds according to a single reaction pathway, so that the net production rate of a reaction component is directly proportional to the reaction rate and that the latter equals the net production rate of any of the involved components when divided by the appropriate stoichiometric coefficient. For complex stoichiometric reactions the net production rates of the involved components are linear combinations of the reaction rates. Different goals for kinetic measurements can be formulated: Catalyst testing, i.e., obtaining the kinetic dependences for the development and discrimination of efficient catalytic materials. Precise kinetic characterization of active materials via high-throughput screening is a part of such activity. Detailed kinetics, i.e., revealing the detailed mechanism of complex catalytic reaction via systematic kinetic studies, both steady-state and non-steady-state Industrial kinetics, i.e., obtaining data and relationships for describing and predicting the behaviour of catalytic reactors and processes at industrial scale Finally, mathematical modeling and analysis where kinetic measurements provide data for understanding complex kinetic phenomena, e.g., oscillations, non-linear self-organization, etc.

36 MATERIALS SCIENCE↗
DOE OSTI2021

AT2017gfo: Bayesian inference and model selection of multicomponent kilonovae and constraints on the neutron star equation of state

The joint detection of the gravitational wave GW170817, of the short γ-ray burst GRB170817A and of the kilonova AT2017gfo, generated by the the binary neutron star (NS) merger observed on 2017 August 17, is a milestone in multimessenger astronomy and provides new constraints on the NS equation of state. We perform Bayesian inference and model selection on AT2017gfo using semi-analytical, multicomponents models that also account for non-spherical ejecta. Observational data favour anisotropic geometries to spherically symmetric profiles, with a log-Bayes’ factor of ~104, and favour multicomponent models against single-component ones. The best-fitting model is an anisotropic three-component composed of dynamical ejecta plus neutrino and viscous winds. Using the dynamical ejecta parameters inferred from the best-fitting model and numerical–relativity relations connecting the ejecta properties to the binary properties, we constrain the binary mass ratio to q < 1.54 and the reduced tidal parameter to $120\lt \tilde{\Lambda }\lt 1110$. Finally, we combine the predictions from AT2017gfo with those from GW170817, constraining the radius of a NS of 1.4 M ⊙ to 12.2 ± 0.5 km (1σ level). This prediction could be further strengthened by improving kilonova models with numerical-relativity information.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

reVRt (reV Routing) [SWR-25-112]

The reV Routing (reVRt) tool is a computational framework for modeling and optimizing transmission infrastructure requirements for electrical grid connections. By employing a spatially-aware least-cost-path methodology, it allows users to incorporate a wide range of factors including siting constraints, regional component costs, land composition costs, point-of-interconnection costs, and network upgrade costs. Additionally, the tool enables advanced follow-on analyses, such as land characterization for potential transmission line routes, to support informed decision-making. Although it's designed to integrate seamlessly with the reV model, the reV Routing tool is versatile and can also be utilized independently for standalone analyses in transmission planning and resource assessment scenarios.

Pinchuk, Pavlo (Paul) [National Renewable Energy L↗
DOE OSTI2021

Reusability First: Toward FAIR Workflows

The FAIR principles of open science (Findable, Accessible, Interoperable, and Reusable) have had transformative effects on modern large-scale computational science. In particular, they have encouraged more open access to and use of data, an important consideration as collaboration among teams of researchers accelerates and the use of workflows by those teams to solve problems increases. How best to apply the FAIR principles to workflows themselves, and software more generally, is not yet well understood. We argue that the software engineering concept of technical debt management provides a useful guide for application of those principles to workflows, and in particular that it implies reusability should be considered as ‘first among equals’. Moreover, our approach recognizes a continuum of reusability where we can make explicit and selectable the tradeoffs required in workflows for both their users and developers.To this end, we propose a new abstraction approach for reusable workflows, with demonstrations for both synthetic workloads and real-world computational biology workflows. Through application of novel systems and tools that are based on this abstraction, these experimental workflows are refactored to rightsize the granularity of workflow components to efficiently fill the gap between end-user simplicity and general customizability. Our work makes it easier to selectively reason about and automate the connections between trade-offs across user and developer concerns when exposing degrees of freedom for reuse. Additionally, by exposing fine-grained reusability abstractions we enable performance optimizations, as we demonstrate on both institutional-scale and leadership-class HPC resources.

Wolf, Matthew↗
DOE OSTI2024

Microgrid Integration with High Performance Computing Systems for Microreactor Operation

Multiple nuclear microreactor concepts are currently being developed across several sizes and fuel types with high performance computing (HPC) systems anticipated to be end-users of the power. Nuclear microreactors are small in size, portable, produce less than 10 MW electric, operate autonomously, and have a refueling interval of as many as 10 years. However, their load-follow is also generally limited to 10%/minute or worse whereas the power variance in HPC systems easily exceeds this constraint under normal operations. This study explores an approach that requires no load-follow from the microreactor but integrates the HPC system with a microgrid built from commercial-off-the-shelf components. Three typical HPC architectures are explored in the context of microgrid operation in this study. Components of power quality and transient response are empirically measured for five different HPC load-follow response levels using a self-contained mobile datacenter connected to the microgrid capable of integration with a nuclear microreactor.

microgrids↗
DOE OSTI2022

Calibration and Validation of a Mechanistic COVID-19 Model for Translational Quantitative Systems Pharmacology – A Proof-of-Concept Model Development for Remdesivir

With the ongoing global pandemic of coronavirus disease 2019 (COVID-19), there is an urgent need to accelerate the traditional drug development process. Many studies identified potential COVID-19 therapies based on promising nonclinical data. However, the poor translatability from nonclinical to clinical settings has led to failures of many of these drug candidates in the clinical phase. In this study, we propose a mechanism-based, quantitative framework to translate nonclinical findings to clinical outcome. Adopting a modularized approach, this framework includes an in silico disease model for COVID-19 (virus infection and human immune responses) and a pharmacological component for COVID-19 therapies. Here, the disease model was able to reproduce important longitudinal clinical data for patients with mild and severe COVID-19, including viral titer, key immunological cytokines, antibody responses, and time courses of lymphopenia. Using remdesivir as a proof-of-concept example of model development for the pharmacological component, we developed a pharmacological model that describes the conversion of intravenously administered remdesivir as a prodrug to its active metabolite nucleoside triphosphate through intracellular metabolism and connected it to the COVID-19 disease model. After being calibrated with the placebo arm data, our model was independently and quantitatively able to predict the primary endpoint (time to recovery) of the remdesivir clinical study, Adaptive Covid-19 Clinical Trial (ACTT). Our work demonstrates the possibility of quantitatively predicting clinical outcome based on nonclinical data and mechanistic understanding of the disease and provides a modularized framework to aid in candidate drug selection and clinical trial design for COVID-19 therapeutics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

A matheuristic for design and dispatch of a utility-connected distributed energy system

Modeling distributed power generation systems often requires complicated mathematical expressions that present challenges for commercial optimization solvers. Here, this paper presents a matheuristic to solve a mixed-integer optimization model that informs decisions regarding the design and dispatch of a utility-connected microgrid. We deploy a genetic algorithm to search the system design space and a linear program to solve the economic dispatch problem. The model is a component of a web tool that requires solutions within a few minutes. Our method yields objective function values within 5% of an exogenously produced optimal in fewer than 30 seconds for 90% of our test cases compared to only 10% of our test cases by a traditional optimization solver in the same amount of time.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Probabilistic evolution of stochastic dynamical systems: A meso-scale perspective

Stochastic dynamical systems arise naturally across nearly all areas of science and engineering. Typically, a dynamical system model is based on some prior knowledge about the underlying dynamics of interest in which probabilistic features are used to quantify and propagate uncertainties associated with the initial conditions, external excitations, etc. From a probabilistic modeling standing point, two broad classes of methods exist, i.e. macro-scale methods and micro-scale methods. Classically, macro-scale methods such as statistical moments-based strategies are usually too coarse to capture the multi-mode shape or tails of a non-Gaussian distribution. Micro-scale methods such as random samples-based approaches, on the other hand, become computationally very challenging in dealing with high-dimensional stochastic systems. In view of these potential limitations, a meso-scale scheme is proposed here that utilizes a meso-scale statistical structure to describe the dynamical evolution from a probabilistic perspective. The significance of this statistical structure is twofold. First, it can be tailored to any arbitrary random space. Second, it not only maintains the probability evolution around sample trajectories but also requires fewer meso-scale components than the micro-scale samples. To demonstrate the efficacy of the proposed meso-scale scheme, a set of examples of increasing complexity are provided. Connections to the benchmark stochastic models as conservative and Markov models along with practical implementation guidelines are presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Developing Scaling Relationships for Molecular Electrocatalysis through Studies of Fe-Porphyrin-Catalyzed O 2 Reduction

The oxygen reduction reaction (ORR) is a multiproton/multielectron transformation in which dioxygen (O 2 ) is reduced to water or hydrogen peroxide and serves as the cathode reaction in most fuel cells. The ORR (O 2 + 4e – + 4H + → 2H 2 O) involves up to nine substrates and thus requires navigating a complicated reaction landscape, typically with several high-energy intermediates. Many catalysts can perform this reaction, though few operate with fast rates and at low overpotentials (close to the thermodynamic potential). Attempts to optimize these parameters, both in homogeneous and heterogeneous electrocatalytic systems, have focused on modifying catalyst design and understanding kinetic/thermodynamic relationships between catalytic intermediates. One such method for analyzing and predicting catalyst reactivity and efficiency has been the development of “molecular scaling relationships”. In this work, we share our experience deriving and utilizing molecular scaling relationships for soluble, iron-porphyrin-catalyzed O 2 reduction in organic solvents. These relationships correlate turnover frequencies (TOF max ) and effective overpotentials (η eff ), properties uniquely defined for homogeneous catalysts. Following a general introduction of scaling relationships for both homogeneous and heterogeneous electrocatalysis, we describe the components of such scaling relationships: (i) the overall thermochemistry of the reaction and (ii) the rate and rate law of the catalyzed reaction. We then show how connecting these thermodynamic and kinetic parameters reveals multiple molecular scaling relationships for iron-porphyrin-catalyzed O 2 reduction. For example, the log(TOF max ) responds steeply to changes in ηeff that result from different catalyst reduction potentials (18.5 decades in TOF max /V in η eff ) but much less dramatically to changes in η eff that arise from varying the pKa of the acid buffer (5.1 decades in TOF max /V in η eff ). Thus, a single scaling relationship is not always sufficient for describing molecular electrocatalysis. This is particularly evident when the catalyst identity and reaction conditions are coupled. Using these multiple scaling relationships, we demonstrate that the metrics of turnover frequency and effective overpotential can be predictably tuned to achieve faster rates at lowered overpotentials. This Account uses a collection of related stories describing our research on soluble iron-porphyrin-catalyzed ORR to show how molecular scaling relationships can be derived and used for any electrocatalytic reaction. Such scaling relationships are powerful tools that connect the thermochemistry, mechanism, and rate law for a catalytic system. We hope that this collection shows the utility and simplicity of the molecular scaling approach for understanding catalysis, for enabling direct comparisons between catalyst systems, and for optimizing catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

2021 Small Turbine Certification Awardee: Intergrid LLC

Currently, there are no U.S., fully certified inverters for wind turbines in the 10-15-kilowatt (kW) range. The federal government's Competitiveness Improvement Project (CIP) and Small Business Innovation Research programs present the most viable paths for manufacturers in the distributed wind energy industry to conduct research, develop their products, and, ultimately, commercialize them. Through CIP, Intergrid LLC is reducing the cost, size, and weight of its legacy inverter for distributed wind turbines while increasing efficiency, reliability, and serviceability. To accomplish this, Intergrid will address three areas related to power electronics for distributed wind turbines: (1) Software verification and functional safety certification; (2) Simulation for grid-interconnecting testing; (3) Component alternatives that reduce cost and improve reliability and serviceability. The first two areas relate to long-term management of inverter software, which, for grid-connected inverters, must comply with three standards - one issued by Underwriters Laboratories (UL) and two issued by the Institute of Electrical and Electronics Engineers.

CIP↗
DOE OSTI2023

Survey of Aging and Monitoring Concerns for Cables and Splices Due to Cable Repair and Replacement

The purpose of this report is to survey aging and monitoring concerns for electrical cable splices in nuclear power plants (NPPs) in long term operation. As portions of existing electrical cable runs in nuclear are replaced over time due to localized events, the total number of splices in NPPs is expected to increase. Relative to cables, the body of knowledge regarding aging of splices and splices in combination with aging cables in nuclear service environments in long-term operations is low. A few reports have considered the aging of cable system components other than cables (Jacobus 1990; Nelson 1998; Villaran and Lofaro 2002), but the nuclear industry has two decades of operating experience since these were published to further enlighten this issue. Herein we discuss electrical cables and splices commonly found in U.S. nuclear power plants, their qualification in safety-related application, and methods for monitoring their health condition. Common environmental stresses that can give rise to cable and splice failure are discussed. The Nuclear Regulatory Commission (NRC) Licensee Event Reports (LER) database was used to identify documented issues of cable and splice failure. The trend in the resultant data over time is considered to see if failures are increasing as plants age. Observations and conclusions of this work include: 1. Cables and splices are highly reliable components. Occurrence rates for events of interest were low and nearly constant over the last 20 years. 2. Common-cause failure for evaluated cable events of interest was observed to primarily be associated with loose connections, which may manifest associated with workmanship issues, thermal cycling, and/or vibration. 3. Replacement of cables is more common than repair, leading to an increase in proportion of new generation cables in the plant over time. 4. Splices on degraded cables have been observed to be problematic. Due to aging NPP infrastructure, including electrical cables, it is expected that such issues will continue to increase. 5. Condition monitoring approaches, while shown to be fruitful for cables, have been shown to be insensitive to degradation of splice sleeves, which are critical to the continued performance of splices. Additional condition monitoring (CM) work is needed to evaluate methods which are sensitive to the degradation of splice components. 6. Extended Material Degradation Assessment (EMDA) knowledge gaps for electrical cables (Bernstein et al. 2014) have not been investigated for splices but may represent similar concerns such as for the accelerated aging process historically used in environmental qualification.

42 ENGINEERING↗
DOE OSTI2024

Scaling Up: Demonstrating Risk Reduction and Cost Compression for Commercial Heat Pump Water Heaters - CRADA 625 (Abstract)

Commercial heat pump water heater (CHPWH) systems significantly decarbonize the commercial and multifamily sectors by eliminating the reliance on gas-fired water heating. CHPWH systems are also well suited to include load shift controls that enable load-up and shed commands for supporting grid reliability and time-of-use pricing structure. However, they have not had wide adoption due to factors including price, complexity, and perceived risk. Although CHPWHs have been available in the US for decades, they have not made significant market gains in part because the systems have required significant and costly engineering design expertise and proved lackluster performance. Successful widespread market adoption requires a different approach; a shift from the current custom specialized expertise project design and installation to a repeatable approach that requires little specialized knowledge or expertise and can deliver persistent performance. Using this type of holistic systems approach requires effectively integrating four CHPWH system key components: primary air-to-water heat pumps; primary thermal storage tanks, a temperature maintenance system, and a control system which has capabilities to manage the primary heat pump cycles, any back-up, supplemental, or temperature maintenance heating, alarms, and grid connectivity allowing for demand response (DR), and/or load shifting. The project team has developed and will implement a suite of tools to support faster, less expensive, and more reliable field installations of CHPWH technology and with the resulting data used to further improve the tool set. These tools include: (1) A tool for optimizing system size and costs. (2) A tool that predicts annual energy use and overall system efficiency. (3) The Advanced Water Heater Specification (AWHS 8.0) defining the components of a full CHPWH system addressing performance requirements by climate zone. (4) The Qualified Products List: (QPL) of approved products that meet the specifications requirements. (5) Training materials including online on-demand modules, instructor-led training, and virtual interactive video tours of CHPWH installations in multifamily buildings. Demonstration site identification in low-income buildings in underserved communities is currently underway. Preliminarily, the team anticipates having three demonstrations in the Pacific Northwest and three in the Northeast for a total of six sites. After the demonstration sites are finalized, and M&V instrumentation installations are complete, the team will gather performance data and confirm whether the CHPWH systems perform as predicted and use the data to improve the existing tools.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Excited-State Dynamics and Nonlinear Optical Properties of Hyperpolarizable Chromophores Based on Conjugated Bis(terpyridyl)Ru(II) and Palladium and Platinum Porphyrinic Components: Impact of Heavy Metals upon Supermolecular Electro-Optic Properties

A new series of strongly coupled oscillators based upon (porphinato)Pd, (porphinato)Pt, and bis(terpyridyl)-ruthenium(II) building blocks is described. These RuPPd, RuPPt, RuPPdRu, and RuPPtRu chromophores feature bis- (terpyridyl)Ru(II) moieties connected to the (porphinato)metal unit via an ethyne linker that bridges the 4!-terpyridyl and porphyrin macrocycle meso-carbon positions. Pump–probe transient optical data demonstrate sub-picosecond excited singlet-to-triplet-state relaxation. The relaxed lowest-energy triplet (T 1 ) excited states of these chromophores feature absorption manifolds that span the 800–1200 nm spectral region, microsecond triplet-state lifetimes, and large absorptive extinction coefficients [ε(T 1 → T n ) > 4 × 10 4 M –1 cm –1 ]. Dynamic hyperpolarizability (β λ ) values were determined from hyper-Rayleigh light scattering (HRS) measurements carried out at several incident irradiation wavelengths over the 800–1500 nm spectral region. Relative to benchmark RuPZn and RuPZnRu chromophores which showed large βHRS values over the 1200–1600 nm range, RuPPd, RuPPt, RuPPdRu, and RuPPtRu displayed large βHRS values over the 850–1200 nm region. Generalized Thomas–Kuhn sum (TKS) rules and experimental hyperpolarizability values were utilized to determine excited state-to-excited state transition dipole terms from experimental electronic absorption data and thus assessed frequency-dependent β λ values, including two- and three-level contributions for both β zzz and β xzx tensor components to the RuPPd, RuPPt, RuPPdRu, and RuPPtRu hyperpolarizability spectra. Furthermore, these analyses qualitatively rationalize how the βzzz and βxzx tensor elements influence the observed irradiation wavelength-dependent hyperpolarizability magnitudes. The TKS analysis suggests that supermolecules related to RuPPd, RuPPt, RuPPdRu, and RuPPtRu will likely feature intricate dependences of experimentally determined βHRS values as a function of irradiation wavelength that derive from substantial singlet–triplet mixing, and complex interactions among multiple different β tensor components that modulate the long wavelength regime of the nonlinear optical response.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗