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DOE OSTI2024

Long Excited-State Lifetimes in Three-Coordinate Copper(I) Complexes via Triplet–Triplet Energy Transfer to Pyrene-Decorated Isocyanides

There has been much effort to improve excited-state lifetimes in photosensitizers based on earth-abundant first-row transition metals. Copper(I) complexes have gained significant attention in this field, and in most cases, sterically driven approaches are used to optimize their lifetimes. This study presents a series of three-coordinate copper(I) complexes (Cu1–Cu3) where the excited-state lifetime is extended by triplet–triplet energy transfer. The heteroleptic compounds feature a cyclohexyl-substituted β-diketiminate (CyNacNac Me ) paired with aryl isocyanide ligands, giving the general formula Cu(CyNacNac Me )(CN-Ar) (CN-dmp = 2,6-dimethylphenyl isocyanide for Cu1; CN-pyr = 1-pyrenyl isocyanide for Cu2; CN-dmp-pyr = 2,6-dimethyl-4-(1-pyrenyl)phenyl isocyanide for Cu3). The nature, energies, and dynamics of the low-energy triplet excited states are assessed with a combination of photoluminescence measurements at room temperature and 77 K, ultrafast transient absorption (UFTA) spectroscopy, and DFT calculations. The complexes with the pyrene-decorated isocyanides (Cu2 and Cu3) exhibit extended excited-state lifetimes resulting from triplet–triplet energy transfer (TTET) between the short-lived charge-transfer excited state ( 3 CT) and the long-lived pyrene-centered triplet state ( 3 pyr). This TTET process is irreversible in Cu3, producing exclusively the 3 pyr state, and in Cu2, the 3 CT and 3 pyr states are nearly isoenergetic, enabling reversible TTET and long-lived 3 CT luminescence. The improved photophysical properties in Cu2 and Cu3 result in improvements in activity for both photocatalytic stilbene E/Z isomerization via triplet energy transfer and photoredox transformations involving hydrodebromination and C–O bond activation. Furthermore, these results illustrate that the extended excited-state lifetimes achieved through TTET result in newly conceived photosynthetically relevant earth-abundant transition metal complexes.

14 SOLAR ENERGY↗

NASA NTRS1989

Globally optimal maneuver of distributed systems

This paper examines the globally optimal maneuver of distributed systems undergoing large overall rigid-body motion and small relative elastic motion. Using floating coordinates the rigid-body motion and the elastic motion are decoupled thereby allowing the globally optimal maneuver problem to be separated into components associated with the rigid-body and elastic motions. The maneuvers are performed using distributed maneuvering forces based on modal measurements. The modal measurements are extracted from the physical measurements using modal filters. Rest-to-rest maneuvers of a uniform beam illustrate the decentralized nature of the globally optimal solutions.

Silverberg, Larry↗

NASA NTRS1989

Procedures for shape optimization of gas turbine disks

Two procedures, the feasible direction method and sequential linear programming, for shape optimization of gas turbine disks are presented. The objective of these procedures is to obtain optimal designs of turbine disks with geometric and stress constraints. The coordinates of the selected points on the disk contours are used as the design variables. Structural weight, stress and their derivatives with respect to the design variables are calculated by an efficient finite element method for design senitivity analysis. Numerical examples of the optimal designs of a disk subjected to thermo-mechanical loadings are presented to illustrate and compare the effectiveness of these two procedures.

Cheu, Tsu-Chien↗

DOE OSTI2020

Phase behavior of continuous-space systems: A supervised machine learning approach

The phase behavior of complex fluids is a challenging problem for molecular simulations. Supervised machine learning (ML) methods have shown potential for identifying the phase boundaries of lattice models. In this work, we extend these ML methods to continuous-space systems. We propose a convolutional neural network model that utilizes grid-interpolated coordinates of molecules as input data of ML and optimizes the search for phase transitions with different filter sizes. We test the method for the phase diagram of two off-lattice models, namely, the Widom–Rowlinson model and a symmetric freely jointed polymer blend, for which results are available from standard molecular simulations techniques. The ML results show good agreement with results of previous simulation studies with the added advantage that there is no critical slowing down. We find that understanding intermediate structures near a phase transition and including them in the training set is important to obtain the phase boundary near the critical point. The method is quite general and easy to implement and could find wide application to study the phase behavior of complex fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Repair and Resource Scheduling in Unbalanced Distribution Systems Using Neighborhood Search

—This paper proposes an optimization strategy to assist utility operators to recover power distribution systems after large outages. Specifically, a mixed-integer linear programming (MILP) model is developed for co-optimizing crews, resources, and network operations. The MILP model coordinates damage isolation, network reconfiguration, distributed generator re-dispatch, and crew/resource logistics. In addition, a framework for integrating different types of photovoltaic (PV) systems in the restoration process is developed. We consider two different types of crews, namely, line crews for damage repair and tree crews for obstacle removal. We also model the repair resource logistic constraints. Furthermore, a new algorithm is developed for solving the distribution system repair and restoration problem (DSRRP). The algorithm starts by solving DSRRP using an assignmentbased method, then a neighborhood search method is designed to iteratively improve the solution. The proposed method is validated on modified IEEE 123- and 8500-bus distribution test systems.

Outage management↗

DOE OSTI2022

RouteE API

This is the API endpoint for RouteE energy prediction, which can be used to get both single vehicle link or route energy estimates and transportation network-wide energy consumption estimates for a variety of vehicles. This enables external researchers and transportation engineers to access and utilize NREL's growing library of pre-trained vehicle models for prediction of transportation energy consumption. This API provides three endpoints: • /route: Energy estimation of a vehicle over a planning link or sequence of links (route). • /network: Network-wide estimation of energy consumption for all vehicle traffic in the desired area. • /compass: Energy-optimal “eco-routing” between input origin and destination coordinates (Currently in beta for Denver metro area only).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

RouteE API

This is the API endpoint for RouteE energy prediction, which can be used to get both single vehicle link or route energy estimates and transportation network-wide energy consumption estimates for a variety of vehicles. This enables external researchers and transportation engineers to access and utilize NREL's growing library of pre-trained vehicle models for prediction of transportation energy consumption. This API provides three endpoints: - /route: Energy estimation of a vehicle over a planning link or sequence of links (route). - /network: Network-wide estimation of energy consumption for all vehicle traffic in the desired area. - /compass: Energy-optimal “eco-routing” between input origin and destination coordinates (Currently in beta for Denver metro area only).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

RouteE API

This is the API endpoint for RouteE energy prediction, which can be used to get both single vehicle link or route energy estimates and transportation network-wide energy consumption estimates for a variety of vehicles. This enables external researchers and transportation engineers to access and utilize NLR's growing library of pre-trained vehicle models for prediction of transportation energy consumption. This API provides three endpoints: - /route: Energy estimation of a vehicle over a planning link or sequence of links (route). - /network: Network-wide estimation of energy consumption for all vehicle traffic in the desired area. - /compass: Energy-optimal “eco-routing” between input origin and destination coordinates (Currently in beta for Denver metro area only).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Transmission Interconnection Roadmap: Transforming Bulk Transmission Interconnection by 2035

The U.S. electricity system is amid a rapidly occurring and widespread energy transition. Regional, Tribal, state, and customer demand for new energy resources, combined with favorable policies, is driving a rapid rise of interconnection requests. Interconnection processes will need to evolve to handle this larger number of requests today and into the future, as policy and economic drivers continue to motivate significant resource development. This roadmap identifies and organizes nearer- and longer-term solutions to enable transmission interconnection processes to meet this expected demand, and it is intended for a diverse audience of stakeholders participating within transmission interconnection processes. The roadmap is a result of the Interconnection Innovation e-Xchange (i2X) program launched by the U.S. Department of Energy (DOE) in June 2022 to convene stakeholders and address interconnection challenges. The roadmap is organized into four primary goal areas, each important to the overall i2X mission to enable a simpler, faster, and fairer interconnection of clean energy resources while enhancing the reliability, resiliency, and security of our electric grid. The first goal aims to improve interconnection data transparency, to aid interconnection customers’ ability to screen and site potential projects, better enable third-party modeling, facilitate more process automation, enhance competition while ensuring equitable outcomes, and enable benchmarking, tracking, and auditing of interconnection processes and reforms. The second goal covers solutions to improve queue management practices, affected system studies, fair processes, and workforce development. The third goal incorporates solutions that aim to improve cost allocation, reduce costs to electricity consumers, enhance the coordination between transmission planning and the interconnection process, and optimize the rightsizing of transmission investment through improvements in interconnection studies. The fourth and final goal aims to reduce the performance issues not identified during interconnection studies by updating technical requirements within interconnection studies, models, and tools while also improving industry interconnection standards.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Impacts of Regional Coordination on Transmission Needs for Power System Resource Adequacy [Slides]

Resource adequacy (RA) is an important component of bulk power system reliability that addresses whether there are sufficient resources available to meet electricity demand at all times. RA analysis is used to assess whether the planned power system will provide reliable electricity to consumers while accounting for equipment outages, weather variability, and load uncertainty. Coordination between regions can enable resource sharing to meet RA needs if sufficient transmission capacity exists. Transmission's role in RA coordination can be particularly pronounced for large power systems like the U.S. electricity grid which contains geographically diverse demand and weather-dependent resources. Depending on the level of coordination desired, existing inter-regional transmission capacity may not be sufficient. This study is designed to assess optimal pathways for the development of inter-regional transmission in the U.S. under varying levels of RA coordination. Results can inform long-term grid infrastructure planning and provide insights into potential benefits of greater coordination for generation and transmission planning between regional U.S. power systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1981

Electromagnetic analysis for large reflector antennas

A comparison is made between the measured E and H plane patterns of the 35 GHz offset paraboloidal reflector and the calculated patterns for the same reflector using the 200 points to describe the surface. The accuracy of the computer prediction is quite good considering that the only description of the surface was the coordinates of a finite number of points on the reflector. The results indicate the possibility of acceptable accuracy in the prediction of electromagnetic performance for arbitrarily distorted reflectors using the coordinates of a practical number of measured points. An optimization of the number and distribution of points, and experimental verification for a distorted reflector are planned.

Bailey, M. C.↗

NASA NTRS1987

Logistics and operations integration requirements to support Space Station servicing of free flying spacecraft - OMV flight operation

The logistics of OMV free-flyer servicing are examined, with emphasis on integrating the OMV operations into the overall STS-Space Station system. The depletion rate of consumables and lifetimes of free-flyer components are known quantities, which permits definition of a predictable maintenance schedule. Servicing with an OMV will depend on the position and capabilities of the OMV, Shuttle and Station when free-flyer maintenance is needed. Optimized orbital servicing of free-flyers will involve coordination of and resolution of schedule conflicts among STS, the OMV and the Station. The scheduled availability of any of the three components will be predicted in terms of probabilities that any one of the components will not be needed for another mission while performing the mission they are on.

Bell, Jerome A.↗

NASA NTRS2002

A Nonlinear, Human-Centered Approach to Motion Cueing with a Neurocomputing Solver

This paper discusses the continuation of research into the development of new motion cueing algorithms first reported in 1999. In this earlier work, two viable approaches to motion cueing were identified: the coordinated adaptive washout algorithm or 'adaptive algorithm', and the 'optimal algorithm'. In this study, a novel approach to motion cueing is discussed that would combine features of both algorithms. The new algorithm is formulated as a linear optimal control problem, incorporating improved vestibular models and an integrated visual-vestibular motion perception model previously reported. A control law is generated from the motion platform states, resulting in a set of nonlinear cueing filters. The time-varying control law requires the matrix Riccati equation to be solved in real time. Therefore, in order to meet the real time requirement, a neurocomputing approach is used to solve this computationally challenging problem. Single degree-of-freedom responses for the nonlinear algorithm were generated and compared to the adaptive and optimal algorithms. Results for the heave mode show the nonlinear algorithm producing a motion cue with a time-varying washout, sustaining small cues for a longer duration and washing out larger cues more quickly. The addition of the optokinetic influence from the integrated perception model was shown to improve the response to a surge input, producing a specific force response with no steady-state washout. Improved cues are also observed for responses to a sway input. Yaw mode responses reveal that the nonlinear algorithm improves the motion cues by reducing the magnitude of negative cues. The effectiveness of the nonlinear algorithm as compared to the adaptive and linear optimal algorithms will be evaluated on a motion platform, the NASA Langley Research Center Visual Motion Simulator (VMS), and ultimately the Cockpit Motion Facility (CMF) with a series of pilot controlled maneuvers. A proposed experimental procedure is discussed. The results of this evaluation will be used to assess motion cueing performance.

Telban, Robert J.↗

NASA NTRS2015

Efficient Trajectory Propagation for Orbit Determination Problems

Regularized formulations of orbital motion apply a series of techniques to improve the numerical integration of the orbit. Despite their advantages and potential applications little attention has been paid to the propagation of the partial derivatives of the corresponding set of elements or coordinates, required in many orbit-determination scenarios and optimization problems. This paper fills this gap by presenting the general procedure for integrating the state-transition matrix of the system together with the nominal trajectory using regularized formulations and different sets of elements. The main difficulty comes from introducing an independent variable different from time, because the solution needs to be synchronized. The correction of the time delay is treated from a generic perspective not focused on any particular formulation. The synchronization using time-elements is also discussed. Numerical examples include strongly-perturbed orbits in the Pluto system, motivated by the recent flyby of the New Horizons spacecraft, together with a geocentric flyby of the NEAR spacecraft.

numerical methods↗

NASA NTRS1975

Sequential filtering applied to the determination of tracking station locations

The extended sequential filter has been applied to the problem of dynamically determining the geocentric coordinates of two laser satellite tracking stations. This filter provides significant advantages over the classical batch methods through (1) fewer iterations required for convergence, (2) wider radius of convergence, and (3) availability of the parameter estimate evolution. Processing the data sequentially readily identifies the data arcs required to minimize the effects of geopotential model errors. By means of the Smithsonian standard earth 2 and the Goddard earth model 1 geopotentials to reduce laser range observations of the Beacon Explorer-C satellite, it is demonstrated that a two-pass arc is optimal for estimating the height of one station and all coordinates of the second station while minimizing the effect of geopotential model error. These two-pass estimates are in good agreement with other determinations that utilize considerably more data as well as different satellites.

Schutz, B. E.↗

DOE OSTI2024

Development of High-Fidelity and Efficient Modeling Capabilities for Enabling Co-Optimization of Fuels and Multi-Mode Engines

The objective of this closely coordinated research project is to develop improved physical sub-models and innovative numerical algorithms to enable accurate and efficient predictions of multi-mode combustion to support EERE’s Co-Optima program. To this end, a research pro-gram is proposed that seeks • to develop accurate submodels for predicting multi-mode combustion regimes, wall-heat transfer, non-equilibrium plasma ignition, and combustion-mode transition, • to develop dynamic load-rebalancing algorithms and efficient semi-implicit time-integration schemes for enabling exascale computing, • to validate the computational submodels against experiments and direct numerical simulation (DNS) data in conjunction with sensitivity analysis, and • to support the direct transition of the resulting sub-models into other engine-simulation tools through the development of self-contained modules. All sub-models will be integrated into the open-source exascale engine-simulation platform Nek5000.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1995

New Approaches to Multidisciplinary Design and Optimization

Research under the subject grant is being carried out in a jointly coordinated effort within three laboratories in the School of Aerospace Engineering and the George Woodruff School of Mechanical Engineering. The objectives and results for Year 2 of the research program are summarized. The "Objectives" and "Expected Significance" are taken directly from the Year 2 Proposal presented in October 1994, and "Results" summarize the what has been accomplished this year. A discussion of these results is provided in the following sections. A listing of papers, presentations and reports that acknowledge grant support, either in part or in whole, and that were prepared during this period is provided in an attachment.

Schrage, D. P.↗

DOE OSTI2021

AlphaBuilding ResCommunity: A multi-agent virtual testbed for community-level load coordination

Training and validating algorithms in a simulation testbed can accelerate research and applications of optimal control of residential loads to improve energy flexibility and grid resilience. We developed an open-source simulation environment, AlphaBuilding ResCommunity, that can be used to train and validate algorithms to control a single thermostatically controlled load (TCL) or coordinate a group of TCLs. We used reduced-order models to simulate the thermodynamics of TCLs, and the parameter values were determined from the connected smart thermostat data of real households. The environment was built upon the standardized OpenAI Gym interface. Ancillary functions, such as retrieving the parameters and weather forecasts, are provided to facilitate control strategies that require predictive information. Compared with existing efforts, AlphaBuilding ResCommunity has three advantages: (1) more realistic model settings because the parameter values are identified from actual household operating data, and modelling and measurement uncertainty are considered; (2) passive thermal storage control; and (3) ease of use due to a simple software dependency and standardized interface. We demonstrated the applications of the environment by implementing a Kalman Filter and Model Predictive Control on a single TCL and a Priority-Stack-Based Control and Alternating Direction Method of Multipliers to coordinate multiple TCLs for load tracking.

Wang, Z↗