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DOE OSTI2022

INTERSECT Architecture Specification: Microservice Architecture (V.0.5)

Oak Ridge National Laboratory (ORNL)’s Self-driven Experiments for Science / Interconnected Science Ecosystem (INTERSECT) architecture project, titled “An Open Federated Architecture for the Laboratory of the Future”, creates an open federated hardware/software architecture for the laboratory of the future using a novel system of systems (SoS) and microservice architecture approach, connecting scientific instruments, robot-controlled laboratories and edge/center computing/data resources to enable autonomous experiments, “self-driving” laboratories, smart manufacturing, and artificial intelligence (AI)-driven design, discovery and evaluation. The project describes science use cases as design patterns that identify and abstract the involved hardware/software components and their interactions in terms of control, work and data flow. It creates a SoS architecture of the federated hardware/software ecosystem that clarifies terms, architectural elements, the interactions between them and compliance. It further designs a federated microservice architecture, mapping science use case design patterns to the SoS architecture with loosely coupled microservices, standardized interfaces and multi programming language support. The primary deliverable of this project is an INTERSECT Open Architecture Specification, containing the science use case design pattern catalog, the federated SoS architecture specification and the microservice architecture specification. This document represents the microservice architecture specification of the INTERSECT Open Architecture Specification.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

INTERSECT Architecture Specification: System-of-systems Architecture (Version 0.5)

Oak Ridge National Laboratory (ORNL)’s Self-driven Experiments for Science / Interconnected ScienceEcosystem (INTERSECT) architecture project, titled “An Open Federated Architecture for the Laboratory of the Future”, creates an open federated hardware/software architecture for the laboratory of the future using a novel system of systems (SoS) and microservice architecture approach, connecting scientific instruments, robot-controlled laboratories and edge/center computing/data resources to enable autonomous experiments, “self-driving” laboratories, smart manufacturing, and artificial intelligence (AI)-driven design, discovery and evaluation. The architecture project is divided into three focus areas: design patterns; SoS architecture; and microservices architecture. The design patterns area focuses on describing science use cases as design patterns that identify and abstract the involved hardware/software components and their interactions interms of control, work and data flow. The SoS architecture area focuses on an open architecture specification for the federated ecosystem that clarifies terms, architectural elements, the interactions between them and compliance. The microservices architecture describes blueprints for loosely coupled microservices, standardized interfaces, and multi-programming language support. This document is the SoS Architecture specification only, and captures the system of systems architecture design for the INTERSECT Initiative and its components. It is intended to provide a deep analysis and specification of how the INTERSECT platform will be designed, and to link the scientific needs identified across disciplines with the technical needs involved in the support, development, and evolution of a science ecosystem. PLEASE NOTE: This is a working document and reflects current discussions and design activity among the authors. There may be inconsistencies within the document as different parts evolve at a different pace. We invite comments and thoughts from the public on this and following working drafts. The first finished version of this document is scheduled for release in September 2023.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

INTERSECT Architecture Specification: Use Case Design Patterns (V.0.9)

Connecting scientific instruments and robot-controlled laboratories with computing and data resources at the edge, the Cloud or the high-performance computing (HPC) center enables autonomous experiments, self-driving laboratories, smart manufacturing, and artificial intelligence (AI)-driven design, discovery and evaluation. The Self-driven Experiments for Science / Interconnected Science Ecosystem (INTERSECT) Open Architecture enables science breakthroughs using intelligent networked systems, instruments and facilities with a federated hardware/software architecture for the laboratory of the future. It relies on a novel approach, consisting of (1) science use case design patterns, (2) a system of systems architecture, and (3) a microservice architecture. This document introduces the science use case design patterns of the INTERSECT Architecture. It describes the overall background, the involved terminology and concepts, and the pattern format and classification. It further details the 12 defined patterns and provides insight into building solutions from these patterns. The document also describes the application of these patterns in the context of several INTERSECT autonomous laboratories. The target audience are computer, computational, instrument and domain science experts working in the field of autonomous experiments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

INTERSECT Architecture Specification: Microservice Architecture (V.0.9)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Digital Twinning and Predictive Modeling of Traffic for Safe, Efficient, and Reliable Intersections

Over the last decade, the advances in connected and autonomous vehicles (CAVs) have far surpassed the technological realm of transportation infrastructure. There is a growing need to have a technologically commensurate transportation infrastructure to enable safe and reliable movement of goods and people. The recent creation of Advanced Research Projects Agency - Infrastructure (ARPA-I) through the Infrastructure Investment and Jobs Act by the U.S. Department of Transportation (USDOT) has further amplified the need to revolutionize the transportation infrastructure system in the US. This need is perhaps felt most at traffic intersections, as more than 50 percent of the combined total of fatal and injury crashes occur at or near intersections. The proposed concept of Infrastructure Perception and Control (IPC) is aimed at bridging this technological gap by building a real-time digital twin of traffic by fusing detections from sensors installed at the intersection. This digital twin can then empower a wide variety of applications such as smart traffic signals or infrastructure-to-everything (I2X) communications. Smart signaling can help avoid crashes through early-prediction, while I2X can augment the CAV sensors under uncertain driving conditions and provide connected vehicles (CVs) with traffic information they can use to optimize their travel.

connected vehicles↗

DOE OSTI2024

Infrastructure-Based Cooperative Perception at a Traffic Intersection: Overview and Challenges: Preprint

Recent advancement in autonomous driving vehicles and V2X communication has attracted increasing attention towards Intelligent Transportation Systems to build a safe and reliable traffic intersection. However, most of the systems are still at the initial stages and require significant progress to become a reality. This paper presents an overview of NREL Infrastructure Perception and Control (IPC) framework which is an open-source track-data fusion engine which takes input from infrastructure-based perception sensors and cooperatively shared messages from Connected Autonomous Vehicles (CAVs) and Connected Vehicle (CVs) and the challenges associated with deploying such cooperative perception framework at a four-way traffic intersection in the city of Colorado Springs, CO, USA. The sensor data is collected by deploying two radars and two LiDAR sensors on the IPC mobile lab and two radars on diagonally opposite traffic poles at the proposed intersection. The sensor output results imply the need for rapid sensor calibration to bring the collective perception to a common coordinate frame, the importance of time synchronization between the sensors in order to capture accurate spatial and temporal alignment of the objects, and the need for a health monitoring system with fail safe closed-loop detection model for real-time deployment.

camera↗

DOE OSTI2022

A Conical Intersection Influences the Ground State Rearrangement of Fulvene to Benzene

The rearrangement of fulvene to benzene is believed to play an important role in the formation of soot during hydrocarbon combustion. Previous work has identified two possible mechanisms for the rearrangement-a unimolecular path and a hydrogen-atom-assisted, bimolecular path. Computational results to date have suggested that the unimolecular mechanism faces a barrier of about 74 kcal/mol, which makes it unable to compete with the bimolecular mechanism under typical combustion conditions. This computed barrier is about 10 kcal/mol higher than the experimental value, which is an unusually large discrepancy for modern electronic structure theory. In the present work, we have reinvestigated the unimolecular mechanism computationally, and we have found a second transition state that is approximately 10 kcal/mol lower in energy than the previously identified one and, therefore, in excellent agreement with the experimental value. The existence of two transition states for the same rearrangement arises because there is a conical intersection between the two lowest singlet states which occurs in the vicinity of the reaction coordinates. The two possible paths around the cone on the lower adiabatic surface give rise to the two distinct saddle points. The lower barrier for the unimolecular mechanism now makes it competitive with the bimolecular one, according to our calculations. In support of this conclusion, we have reanalyzed some previous experimental results on anisole pyrolysis, which leads to benzene as a significant product and have shown that the unimolecular and bimolecular mechanisms for fulvene ? benzene must be occurring competitively in that system. Finally, we have identified that similar conical intersections arise during the isomerizations of benzofulvene and isobenzofulvene to naphthalene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Visualizing conical intersection passages via vibronic coherence maps generated by stimulated ultrafast X-ray Raman signals

Significance The capabilities of modern X-ray sources have substantially increased the temporal and spectral resolutions for the observation of elementary molecular events. Theoretically, it has been shown that these unique features can be exploited to probe vibronic coherences that emerge when molecules pass through conical intersections. Here, we demonstrate this technique for the photorelaxation of the RNA-nucleobase uracil after UV excitation. The generated coherence maps reveal the path of the nuclear wavepacket on the excited-state surface in the vicinity of the conical intersection. This information is directly accessible from the spectroscopically recorded signal. Being transferrable to other molecules, these coherence maps will provide detailed visualizations of other nonadiabatic passages in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

2020 Transportation Research Board Workshop: Infrastructure Spatial Sensing at Intersections: The Potential to Enhance Safety and Enable Automation

The sensing technology that is enabling vehicle automation also can revolutionize traffic intersection safety, control, and efficiency. Infrastructure spatial sensing technology refers to the deployment of sensors that can detect and track all objects in the field of view - for example, mounting lidar sensors, radar, and video imaging at an intersection and fusing the data to produce a three-dimensional dynamic operational awareness. Combining such sensing capability with fail-safe vehicle communications can facilitate applications such as eco-approach and departure, optimizing efficient vehicle-signal coordination, and reducing traffic accidents through increasing safety. Furthermore, evidence is mounting suggesting that infrastructure-based sensing is needed in order to safely deploy automated public mobility alongside the normal vehicle and pedestrian traffic in our cities. Six speakers were invited to present their work from various aspects (safety, efficiency, and automation) addressing infrastructure-based sensing at the workshop on Infrastructure Spatial Sensing hosted in Washington DC as part of the Transportation Research Board Annual Meeting in January 12, 2019. A summary of the presentation are included herein.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

The water–climate nexus: Intersections across sectors

Water security and climate change are important priorities for communities and regions worldwide. The intersections between water and climate change extend across many environmental and human activities. This Primer is intended as an introduction, grounded in examples, for students and others considering the interactions between climate, water, and society. In this Primer, we summarize key intersections between water and climate across four sectors: environment; drinking water, sanitation, and hygiene; food and agriculture; and energy. We begin with an overview of the fundamental water dynamics within each of these four sectors, and then discuss how climate change is impacting water and society within and across these sectors. Emphasizing the relationships and interconnectedness between water and climate change can encourage systems thinking, which can show how activities in one sector may influence activities or outcomes in other sectors. We argue that to achieve a resilient and sustainable water future under climate change, proposed solutions must consider the water–climate nexus to ensure the interconnected roles of water across sectors are not overlooked. Toward that end, we offer an initial set of guiding questions that can be used to inform the development of more holistic climate solutions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

134 billion intersecting brane models

The landscape of string vacua is very large, but generally expected to be finite in size. Enumerating the number and properties of the vacua is an important task for both the landscape and the swampland, in part to gain a deeper understanding of what is possible and “generic”. We obtain an exact counting of distinct intersecting brane vacua of type IIA string theory on the T 6 /Z 2 × Z 2 orientifold. Care is taken to only count gauge-inequivalent brane configurations. Leveraging the recursive nature by which branes may be added together one-by-one, we use dynamic programming to efficiently count the number of solutions of the tadpole, K-theory and supersymmetry consistency conditions. The distributions of 4D gauge group rank and complex structure moduli for the entire ensemble of intersecting brane vacua are presented. The methods we developed here may be useful in obtaining sharp upper and lower bounds on other corners of the landscape.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

Red fluorescent protein (RFP) variants are highly sought after for in-vivo imaging since longer wavelengths improve depth and contrast in fluorescence imaging. However, the lower energy emission wavelength usually correlates with a lower fluorescent quantum yield compared to their green emitting counterparts. To guide the rational design of bright variants, we have theoretically assessed two variants (mScarlet and mRouge) which are reported to have very different brightness. Using an α-CASSCF QM/MM framework (chromophore and all protein residues within 6 Å of it in the QM region, for a total of more than 450 QM atoms), we identify key points on the ground and first excited state potential energy surfaces. The brighter variant mScarlet has a rigid scaffold, and the chromophore stays largely planar on the ground state. The dimmer variant mRouge shows more flexibility and can accommodate a pre-twisted chromophore conformation which provides easier access to conical intersections. Notably, the main difference between the variants lies in the intersection seam regions, which appear largely inaccessible in mScarlet but partially accessible in mRouge. This observation is mainly related with changes in the cavity charge distribution, the hydrogen-bonding network involving the chromophore and a key ARG/THR mutation (which changes both charge and steric hindrance).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Conical intersection and coherent vibrational dynamics in alkyl iodides captured by attosecond transient absorption spectroscopy

The photodissociation dynamics of alkyl iodides along the C–I bond are captured by attosecond extreme-ultraviolet (XUV) transient absorption spectroscopy employing resonant ∼20 fs UV pump pulses. The methodology of previous experiments on CH3I [Chang et al., J. Chem. Phys. 154, 234301 (2021)] is extended to the investigation of a C–I bond-breaking reaction in the dissociative A-band of C2H5I, i-C3H7I, and t-C4H9I. Probing iodine 4d core-to-valence transitions in the XUV enables one to map wave packet bifurcation at a conical intersection in the A-band as well as coherent vibrations in the ground state of the parent molecules. Analysis of spectroscopic bifurcation signatures yields conical intersection crossing times of 15 ± 4 fs for CH3I, 14 ± 5 fs for C2H5I, and 24 ± 4 fs for i-C3H7I and t-C4H9I, respectively. Observations of coherent vibrations, resulting from a projection of A-band structural dynamics onto the ground state by resonant impulsive stimulated Raman scattering, indirectly reveal multimode C–I stretch and CCI bend vibrations in the A-bands of C2H5I, i-C3H7I, and t-C4H9I.

Chang, Kristina F. (ORCID:000000022315039X)↗

DOE OSTI2025

Conical intersections shed light on hot carrier cooling in quantum dots

Experimental observations of vibronic coherences in electronically excited colloidal semiconductor nanocrystals offer a window into the ultrafast dynamics of hot carrier cooling. In previous work, we showed that, in amine-passivated quantum dots (QDs), these coherences arise during relaxation through a cascade of conical intersections between electronically excited states. Here, in this work, we demonstrate the generality of this framework by application to QDs with surface-bound carboxylate ligands. A model involving a similar cascade of conical intersections accurately reproduces the frequencies of vibronic coherences observed with broadband multidimensional spectroscopy. The impact of ligands on the relaxation dynamics is attributed to two distinct mechanisms involving either electronic or vibrational coupling between the core and ligands. Compared to the amine-passivated QDs studied previously, the electronic coupling mechanism is less prominent in carboxylate-passivated QDs. Furthermore, comparison of acetate and formate ligands reveals that truncating the ligand alkyl chains alters the relaxation behavior predicted by the model.

14 SOLAR ENERGY↗

DOE OSTI2022

Direct Monitoring of Conical Intersection Passage via Electronic Coherences in Twisted X-Ray Diffraction

Quantum coherences in electronic motions play a critical role in determining the pathways and outcomes of virtually all photophysical and photochemical molecular processes. However, the direct observation of electronic coherences in the vicinity of conical intersections remains a formidable challenge. Here we propose a novel time-resolved twisted x-ray diffraction technique that can directly monitor the electronic coherences created as the molecule passes through a conical intersection. We show that the contribution of electronic populations to this signal is canceled out when using twisted x-ray beams that carry a light orbital angular momentum, providing a direct measurement of transient electronic coherences in gas-phase molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Optimal Eco-Driving Control of Connected and Autonomous Vehicles Through Signalized Intersections

This article focuses on the speed planning problem for connected and automated vehicles (CAVs) communicating to traffic lights. The uncertainty of traffic signal timing for signalized intersections on the road is considered. The eco-driving problem is formulated as a data-driven chance-constrained robust optimization problem. Effective red-light duration (ERD) is defined as a random variable, and describes the feasible passing time through the signalized intersections. Usually, the true probability distribution for ERD is unknown. Consequently, a data-driven approach is adopted to formulate chance constraints based on empirical sample data. This incorporates robustness into the eco-driving control problem with respect to uncertain signal timing. Dynamic programming (DP) is employed to solve the optimization problem. The simulation results demonstrate that the proposed method can generate optimal speed reference trajectories with 40% less vehicle fuel consumption, while maintaining the arrival time at a similar level compared to a modified intelligent driver model (IDM). The proposed control approach significantly improves the controller's robustness in the face of uncertain signal timing, without requiring to know the distribution of the random variable a priori.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Cycle-by-cycle Delay Estimation at Signalized Intersections by using Machine Learning and Simulated Video Detection Data

Accurate estimation of delay is crucial for efficient traffic signal operations. Estimation of delay in the real-time manner using traditional loop detectors requires advanced detectors (in addition to stop-bar detection). In cases when this detection layout is not in place, delay estimates are approximated with a lower accuracy. Video detection is one of the most frequently deployed detection systems at signalized intersections in recent years. In most cases video detection operates in the same way as traditional inductive loops. However, when coupled with computer vision algorithms, video detection systems could be used to retrieve additional information (e.g., vehicular arrivals and departures) that cannot be taken out from the conventional systems (e.g., long stop-bar loop detectors). Although present for several decades, video detection data were not frequently examined for delay estimation purposes. In this study, we proposed a novel delay estimation model which can be developed with only data from stop-bar video detectors. Relevant data were collected from a simulation model of 11 signalized intersections at downtown Chattanooga, TN and processed to create needed inputs for model development. With the use of multigene genetic programming the authors developed a delay model that outperforms accuracy of multi regression model. Furthermore, authors evaluated the developed model by comparison with the other benchmark delay models, such as HCM and approach delay model. It was found that the developed MGGP delay model outperforms benchmark models for a wide range of traffic and signal operation conditions.

Erdagi, Ismet Goksad↗

DOE OSTI2021

Stabilized Nanocrystalline Alloys: The Intersection of Grain Boundary Segregation with Processing Science

Processing science for nanocrystalline metals has largely focused on far-from-equilibrium methods that can generate many grain boundaries with excess defect energy. Conversely, the science of stabilizing nanocrystalline alloys has largely focused on the lowering of that excess defect energy through grain boundary segregation, bringing nanocrystalline structures closer to equilibrium. With increasing technological adoption of stabilized nanocrystalline alloys, there is a substantial need for research at the intersection of these two fields. This review lays out the basic thermodynamic issues of the two subfields and surveys the literature on the most common processing methods, including severe plastic deformation, ball milling, physical vapor deposition, and electrodeposition. We provide an overview of studies that have examined grain boundary segregation through each of these methods and identify general themes. We conclude that there is substantial scope for more systematic work at the intersection of these fields to understand how nonequilibrium processing affects grain boundary segregation.

Materials Science↗