Publications

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Neural operators have recently become popular tools for designing solution maps between function spaces in the form of neural networks. Differently from classical scientific machine learning approaches that learn parameters of a known partial differential equation (PDE) for a single instance of the input parameters at a fixed resolution, neural operators approximate the solution map of a family of PDEs [6, 7]. Despite their success, the uses of neural operators are so far restricted to relatively shallow neural networks and confined to learning hidden governing laws. In this work, we propose a novel nonlocal neural operator, which we refer to as nonlocal kernel network (NKN), that is resolution independent, characterized by deep neural networks, and capable of handling a variety of tasks such as learning governing equations and classifying images. Our NKN stems from the interpretation of the neural network as a discrete nonlocal diffusion reaction equation that, in the limit of infinite layers, is equivalent to a parabolic nonlocal equation, whose stability is analyzed via nonlocal vector calculus. The resemblance with integral forms of neural operators allows NKNs to capture long-range dependencies in the feature space, while the continuous treatment of node-to-node interactions makes NKNs resolution independent. The resemblance with neural ODEs, reinterpreted in a nonlocal sense, and the stable network dynamics between layers allow for generalization of NKN’s optimal parameters from shallow to deep networks. This fact enables the use of shallow-to-deep initialization techniques [8]. Our tests show that NKNs outperform baseline methods in both learning governing equations and image classification tasks and generalize well to different resolutions and depths.

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Numerical simulations of pressure-shear loading of a granular material are performed using the shock physics code CTH. A simple mesoscale model for the granular material is used that consists of a randomly packed arrangement of solid circular or spherical grains of uniform size separated by vacuum. The grain material is described by a simple shock equation of state, elastic perfectly plastic strength model, and fracture model with baseline parameters for WC taken from previous mesoscale modeling work. Simulations using the baseline material parameters are performed at the same initial conditions of pressure-shear experiments on dry WC powders. Except for some localized flow regions appearing in simulations with an approximate treatment of sliding interfaces among grains, the samples respond elastically during shear, which is in contrast to experimental observations. By extending the simulations to higher shear wave amplitudes, macroscopic shear failure of the simulated samples is observed with the shear strength increasing with increasing stress confinement. The shear strength is also found to be strongly dependent on the grain interface treatment and on the fracture stress of the grains, though the variation in shear strength due to fracture stress decreases with increasing stress confinement. At partial compactions, the transverse velocity histories show strain-hardening behavior followed by formation of a shear interface that extends through the transverse dimensions of the sample. Near full compaction, no strain hardening is observed and, instead, the sample transitions sharply from an elastic response to formation of an internal shear interface. Agreement with experiment is shown to worsen with increasing confinement stress with simulations overpredicting the shear strengths measured in experiment. The source of the disagreement can be ultimately attributed to the Eulerian nature of the simulations, which do not treat contact and fracture realistically.

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This study investigates the impact that operations and market strategy have on the design and value of an energy storage system on three levels of the facility: the cell level, the system level, and the project level. The study provides insights for developers, capital providers, customers and policy makers into the impact different operational strategies have on effectiveness of energy storage system in today's emerging market. Energy storage systems can be used for a variety of usage profiles, with the choice having a profound impact on their performance, lifespan, and revenue potential. Most evaluations of application stacking only look at the possible revenue potential without understanding the increased costs and potential for major damage to the cells. Evaluating the impact of operational choices is critical to understanding the risk adjusted return from energy storage project investment. This is the fifth study in the Energy Storage Financing Study series, which is designed to investigate challenges surrounding the financing of energy storage projects in the U.S., promoting greater technology and project risk transparency, reducing project transaction costs, and supporting a level playing field for innovative energy storage technologies.

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This report summarizes the work performed under a project funded by U.S. DOE Solar Energy Technologies Office (SETO) to use grid edge measurements to calibrate distribution system models for improved planning and grid integration of solar PV. Several physics-based data-driven algorithms are developed to identify inaccuracies in models and to bring increased visibility into distribution system planning. This includes phase identification, secondary system topology and parameter estimation, meter-to-transformer pairing, medium-voltage reconfiguration detection, determination of regulator and capacitor settings, PV system detection, PV parameter and setting estimation, PV dynamic models, and improved load modeling. Each of the algorithms is tested using simulation data and demonstrated on real feeders with our utility partners. The final algorithms demonstrate the potential for future planning and operations of the electric power grid to be more automated and data-driven, with more granularity, higher accuracy, and more comprehensive visibility into the system.

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The Fusion Energy Sciences office supported “A Pilot Program for Research Traineeships to Broaden and Diversify Fusion Energy Sciences” at Sandia National Laboratories during the summer of 2021. This pilot project was motivated in part by the Fusion Energy Sciences Advisory Committee report observation that “The multidisciplinary workforce needed for fusion energy and plasma science requires that the community commit to the creation and maintenance of a healthy climate of diversity, equity, and inclusion, which will benefit the community as a whole and the mission of FES”. The pilot project was designed to work with North Carolina A&T (NCAT) University and leverage SNL efforts in FES to engage underrepresented students in developing and accessing advanced material solutions for plasma facing components in fusion systems. The intent was to create an environment conducive to the development of a sense of belonging amongst participants, foster a strong sense of physics identity among the participants, and provide financial support to enable students to advance academically while earning money. The purpose of this assessment is to review what worked well and lessons that can be learned. We reviewed implementation and execution of the pilot, describe successes and areas for improvement and propose a no-cost extension of the pilot project to apply these lessons and continue engagement activities in the summer of 2022.

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Monitoring cavern leaching after each calendar year of oil sales is necessary to support cavern stability efforts and long-term availability for oil drawdowns in the U.S. Strategic Petroleum Reserve. Modeling results from the SANSMIC code and recent sonars are compared to show projected changes in the cavern’s geometry due to leaching from raw-water injections. This report aims to give background on the importance of monitoring cavern leaching and provide a detailed explanation of the process used to create the leaching plots used to monitor cavern leaching. In the past, generating leaching plots for each cavern in a given leaching year was done manually, and every cavern had to be processed individually. A Python script, compatible with Earth Volumetric Studio, was created to automate most of the process. The script makes a total of 26 plots per cavern to show leaching history, axisymmetric representation of leaching, and SANSMIC modeling of future leaching. The current run time for the script is one hour, replacing 40-50 hours of the monitoring cavern leaching process.

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In March 2021, a functional area drill was held at the Remote Sensing Laboratory–Nellis that focused on using CBRNResponder and the Digital Field Monitoring (DFM) tablets for sample hotline operations and the new paper Sample Control Forms (SCFs) for sample collection. Participants included staff trained and billeted as sample control specialists and Consequence Management Response Team (CMRT) field monitoring personnel. Teams were able to successfully gather and transfer samples to the sample control hotline staff through the manual process, though there were several noted areas for improvement. In July and October 2021, two additional functional area drills were held at Sandia National Laboratories that focused on field sample collection and custody transfer at the sample control hotline for the Consequence Management (CM) Radiological Assistance Program (RAP) program. The overarching goal of the drills was to evaluate the current CM process for sample collection, sample drop off, and sample control using the CBRNResponder mobile and web-based applications. The July 2021 drill had an additional focus to have a subset of samples analyzed by the local analytical laboratory, Radiation Protection Sample Diagnostics (RPSD) laboratory, to evaluate the Laboratory Access portal on CBRNResponder. All three drills were able to accomplish their objectives however, there were several issues noted (Observations: 25 Urgent, 29 Important, and 22 Improvement Opportunities). The observations were prioritized according to their impact on the mission as well as categorized to align with the programmatic functional area required to address the issue. This report provides additional detail on each observation for skillset/program leads and software developers to consider for future improvement or mandatory efforts.

Understanding the lightning science behind the lightning detected by remote sensing systems is crucial to Sandia’s remote sensing program. Improved understanding of lightning properties can lead to improvements of onboard and/or ground-based background signal discrimination.

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Organizations that monitor for underground nuclear explosive tests are interested in techniques that automatically characterize mining blasts to reduce the human analyst effort required to produce high - quality event bulletins. Waveform correlation is effective in finding similar waveforms from repeating seismic events, including mining blasts. In this study we use waveform template event metadata to seek corroborating detections from multiple stations in the International Monitoring System of the Preparatory Commission for the Comprehensive Nuclear-Test-Ban Treaty Organization. We build upon events detected in a prior waveform correlation study of mining blasts in two geographic regions, Wyoming and Scandinavia. Using a set of expert analyst-reviewed waveform correlation events that were declared to be true positive detections, we explore criteria for choosing the waveform correlation detections that are most likely to lead to bulletin-worthy events and reduction of analyst effort.

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Organizations that monitor for underground nuclear explosive tests are interested in techniques that automatically characterize recurring events such as aftershocks to reduce the human analyst effort required to produce high-quality event bulletins. Waveform correlation is a technique that is effective in finding similar waveforms from repeating seismic events. In this study, we apply waveform correlation in combination with template event metadata to two aftershock sequences in the Middle East to seek corroborating detections from multiple stations in the International Monitoring System of the Preparatory Commission for the Comprehensive Nuclear-Test-Ban Treaty Organization. We use waveform templates from stations that are within regional distance of aftershock sequences to detect subsequent events, then use template event metadata to discover what stations are likely to record corroborating arrival waveforms for recurring aftershock events at the same location, and develop additional waveform templates to seek corroborating detections. We evaluate the results with the goal of determining whether applying the method to aftershock events will improve the choice of waveform correlation detections that lead to bulletin-worthy events and reduction of analyst effort.

This is an addendum to the Sierra/SolidMechanics 5.4 User’s Guide that documents additional capabilities available only in alternate versions of the Sierra/SolidMechanics (Sierra/SM) code. These alternate versions are enhanced to provide capabilities that are regulated under the U.S. Department of State’s International Traffic in Arms Regulations (ITAR) export control rules. The ITAR regulated codes are only distributed to entities that comply with the ITAR export control requirements. The ITAR enhancements to Sierra/SM include material models with an energy-dependent pressure response (appropriate for very large deformations and strain rates) and capabilities for blast modeling. This document is an addendum only; the standard Sierra/SolidMechanics 5.4 User’s Guide should be referenced for most general descriptions of code capability and use.

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Currently, the solar industry is operating with little application-specific guidance on how to protect and defend their systems from cyberattacks. This 3-year Department of Energy (DOE) Solar Energy Technologies Office-funded project helped advance the distributed energy resource (DER) cybersecurity state-of-the-art by (a) bolstering industry awareness of cybersecurity concepts, risks, and solutions through a webinar series and (b) developing recommendations for DER cybersecurity standards to improve the security performance of DER products and networks. Drafting DER standards is a lengthy, consensus-based process requiring effective leadership and stakeholder participation. This project was designed to reduce standard and guide writing times by creating well-researched recommendations that could act as a starting place for national and international standards development organizations. Working within the SunSpec/Sandia DER Cybersecurity Workgroup, the team produced guidance for DER cybersecurity certification, communication protocol standards, network architecture s, access control, and patching. The team also led subgroups within the IEEE P 1547.3 Guide for Cybersecurity of Distributed Energy Resources Interconnected with Electric Power Systems committee and pushed a draft to ballot in October 2021.

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Downtown low-voltage (LV) distribution networks are generally protected with network protectors that detect faults by restricting reverse power flow out of the network. This creates protection challenges for protecting the system as new smart grid technologies and distributed generation are installed. This report summarizes well-established methods for the control and protection of LV secondary network systems and spot networks, including operating features of network relays. Some current challenges and findings are presented from interviews with three utilities, PHI PEPCO, Oncor Energy Delivery, and Consolidated Edison Company of New York. Opportunities for technical exploration are presented with an assessment of the importance or value and the difficulty or cost. Finally, this leads to some recommendations for research to improve protection in secondary networks.

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Early on in 2018 Sandia recognized the Microsystems Engineering, Science and Applications (MESA) Programmatic Asset Lifecycle Planning capability to be unpredictable, inconsistent, reactive, and unable to provide strong linkage to the sponsor's needs. The impetus for this report is to share learnings from MESA's journey towards maturing this capability. This report describes re-building the foundational elements of MESA's Programmatic Asset Lifecycle Planning capability using a risk-based, Multi-Criteria Decision Analysis (MCDA) approach. To begin, MESA's decades-old Piano Chart + Ad Hoc Hybrid Methodology is described with a narrative of its strengths and weaknesses. Then its replacement, the MCDA /Analytical Hierarchy Process, is introduced with a discussion of its strengths and weaknesses. To generate a realistic Programmatic Asset Lifecycle Planning budget outlook, MESA used its rolling 20-year Extended Life Program Plan (MELPP) as a baseline. The new MCDA risk-based prioritization methodology implements DOE/NNSA guidelines for prioritization of DOE activities and provides a reliable, structured framework for combining expert judgement and stakeholder preferences according to an established scientific technique. An in-house Hybrid Decision Support System (HDSS) software application was developed to facilitate production of several key deliverables. The application enables analysis of the prioritization decisions with charts to display and provide linkage of MESA's funding requests to the stakeholders' priorities, strategic objectives, nuclear deterrence programs, MESA priorities, and much more.

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The Sandia Optical Fringe Analysis Slope Tool (SOFAST) is a tool that has been developed at Sandia to measure the surface slope of concentrating solar power optics. This tool has largely remained of research quality over the past few years. Since SOFAST is important to ongoing tests happening at Sandia as well as an interest to others outside Sandia, there is a desire to bring SOFAST up to professional software standards. The goal of this effort was to make progress in several broad areas including: code quality, sample data collection, and validation and testing. During the course of this effort, much progress was made in these areas. SOFAST is now a much more professional grade tool. There are, however, some areas of improvement that could not be addressed in the timeframe of this work and will be addressed in the continuation of this effort.

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SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

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Geothermal energy has been underutilized in the U.S., primarily due to the high cost of drilling in the harsh environments encountered during the development of geothermal resources. Drilling depths can approach 5,000 m with temperatures reaching 170 C. In situ geothermal fluids are up to ten times more saline than seawater and highly corrosive, and hard rock formations often exceed 240 MPa compressive strength. This combination of extreme conditions pushes the limits of most conventional drilling equipment. Furthermore, enhanced geothermal systems are expected to reach depths of 10,000 m and temperatures more than 300 °C. To address these drilling challenges, Sandia developed a proof-of-concept tool called the auto indexer under an annual operating plan task funded by the Geothermal Technologies Program (GTP) of the U.S. Department of Energy Geothermal Technologies Office. The auto indexer is a relatively simple, elastomer-free motor that was shown previously to be compatible with pneumatic hammers in bench-top testing. Pneumatic hammers can improve penetration rates and potentially reduce drilling costs when deployed in appropriate conditions. The current effort, also funded by DOE GTP, increased the technology readiness level of the auto indexer, producing a scaled prototype for drilling larger diameter boreholes using pneumatic hammers. The results presented herein include design details, modeling and simulation results, and testing results, as well as background on percussive hammers and downhole rotation.

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The UQ Toolkit (UQTk) is a collection of libraries and tools for the quantification of uncertainty in numerical model predictions. Version 3.1.2 offers intrusive and non-intrusive methods for propagating input uncertainties through computational models, tools for sensitivity analysis, methods for sparse surrogate construction, and Bayesian inference tools for inferring parameters from experimental data. This manual discusses the download and installation process for UQTk, provides pointers to the UQ methods used in the toolkit, and describes some of the examples provided with the toolkit.

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Sandia National Laboratories has been tasked to operate and maintain the National Solar Thermal Test Facility (NSTTF) located in Kirtland Airforce Base near Albuquerque, NM. The NSTTF provides established test platforms and experienced researchers and technologists in the field of Concentrating Solar Technologies (CST) and Concentrating Solar Power (CSP). This three-year project seeks to maintain the NSTTF for development, testing, and application of new CSP technologies that are instrumental in advancing the state-of-the-art in support of SunShot and Generation 3 CSP technology goals. In turn, these technologies will form the foundation of the global CSP industry and continue to advance the technology to new levels of efficiency, higher temperatures, lower costs, lower risk, and higher reliability. The NSTTF provides established test platforms and highly experienced researchers and technologists in the CSP field.

We measured the Hugoniot, Hugoniot elastic limit (HEL), and spallation strength of laser powder bed fusion (LPBF) AlSi10Mg via uniaxial plate-impact experiments to stresses greater than 13 GPa. Despite its complex anisotropic microstructure, the LPBF AlSi10Mg did not exhibit significant orientation dependence or sample-to-sample variability in these measured quantities. We found that the Hugoniot response of the LPBF AlSi10Mg is similar to that of other Al-based alloys and is well approximated by a linear relationship: u_s = 5.49 + 1.39u_p. Additionally, the measured HELs ranged from 0.25 to 0.30 GPa and spallation strengths ranged from 1.16 to 1.45 GPa, consistent with values reported in other studies of LPBF AlSi10Mg and Al-based alloys. Furthermore, strain-rate and stress dependence of the spallation strength were also observed.

Lithium/fluorinated graphite (Li/CFx) primary batteries show great promise for applications in a wide range of energy storage systems due to their high energy density (>2100 Wh kg^–1) and low self-discharge rate (<0.5% per year at 25 °C). While the electrochemical performance of the CF_x cathode is indeed promising, the discharge reaction mechanism is not thoroughly understood to date. In this article, a multiscale investigation of the CF_x discharge mechanism is performed using a novel cathode structure to minimize the carbon and fluorine additives for precise cathode characterizations. Titration gas chromatography, X-ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy, scanning electron microscopy, cross-sectional focused ion beam, high-resolution transmission electron microscopy, and scanning transmission electron microscopy with electron energy loss spectroscopy are utilized to investigate this system. Results show no metallic lithium deposition or intercalation during the discharge reaction. Crystalline lithium fluoride particles uniformly distributed with <10 nm sizes into the CF_x layers, and carbon with lower sp2 content similar to the hard-carbon structure are the products during discharge. This article deepens the understanding of CF_x as a high energy density cathode material and highlights the need for future investigations on primary battery materials to advance performance.

Despite there being an infinite variety of types of flow, most rheological studies focus on a single type such as simple shear. Using discrete element simulations, we explore bulk granular systems in a wide range of flow types at large strains and characterize invariants of the stress tensor for different inertial numbers and interparticle friction coefficients. We identify a strong dependence on the type of flow, which grows with increasing inertial number or friction. Standard models of yielding, repurposed to describe the dependence of the stress on flow type in steady-state flow and at finite rates, are compared with data.

The How To Manual supplements the User’s Manual and the Theory Manual. The goal of the How To Manual is to reduce learning time for complex end to end analyses. These documents are intended to be used together. See the User’s Manual for a complete list of the options for a solution case. All the examples are part of the Sierra/SD test suite. Each runs as is. The organization is similar to the other documents: How to run, Commands, Solution cases, Materials, Elements, Boundary conditions, and then Contact. The table of contents and index are indispensable. The Geometric Rigid Body Modes section is shared with the Users Manual.

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high-fidelity, validated models used in modal, vibration, static and shock analysis of weapons systems. This document provides a user's guide to the input for Sierra/SD. Details of input specifications for the different solution types, output options, element types and parameters are included. The appendices contain detailed examples, and instructions for running the software on parallel platforms.

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Sierra/SD. For a more detailed description of how to use Sierra/SD, we refer the reader to User's Manual. Many of the constructs in Sierra/SD are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Sierra/SD are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer_notes manual, the user's notes and of course the material in the open literature.

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Accurate and efficient constitutive modeling remains a cornerstone issue for solid mechanics analysis. Over the years, the LAMÉ advanced material model library has grown to address this challenge by implementing models capable of describing material systems spanning soft polymers to stiff ceramics including both isotropic and anisotropic responses. Inelastic behaviors including (visco)plasticity, damage, and fracture have all incorporated for use in various analyses. This multitude of options and flexibility, however, comes at the cost of many capabilities, features, and responses and the ensuing complexity in the resulting implementation. Therefore, to enhance confidence and enable the utilization of the LAMÉ library in application, this effort seeks to document and verify the various models in the LAMÉ library. Specifically, the broader strategy, organization, and interface of the library itself is first presented. The physical theory, numerical implementation, and user guide for a large set of models is then discussed. Importantly, a number of verification tests are performed with each model to not only have confidence in the model itself but also highlight some important response characteristics and features that may be of interest to end-users. Finally, in looking ahead to the future, approaches to add material models to this library and further expand the capabilities are presented.

The purpose of this Seedling project is to couple a marine renewable energy (MRE) dynamics simulation software with the soil-foundation models in the OC6 Phase II project [Bergua et al., 2021] and evaluate the software’s performance. This is a first step to accurately evaluating soil-foundation impacts on other types of MRE, like wave or current energy converters (WECs, CECs). OC6 Phase II compares offshore wind turbine (OWT) simulations using several different soil-foundation models to identify and fill key gaps in soil-foundation analyses. WEC-Sim was chosen to model the OC6 Phase II offshore wind turbine and various load cases because of its adaptability, accuracy of hydrodynamic loads, and ability to apply an arbitrary wind loading. Of the four methods used in OC6, the apparent fixity soil-foundation method was coupled with WEC-Sim. Technical challenges with flexible hydrodynamic bodies, added mass and external function libraries inhibited the ability to compare the WEC-Sim results to other OC6 participants. These challenges required that the WEC-Sim model of the OC6 OWT use a combination of rigid and flexible bodies to ensure a numerically stable solution. The rigid monopile creates a more stiff system and causes smaller amplitude motion under hydrodynamic loading and higher dominant frequency of motion under wind loading. These discrepancies are expected based on the increased stiffness of the WEC-Sim case.

Rapid molecular-weight growth of hydrocarbons occurs in flames, in industrial synthesis, and potentially in cold astrochemical environments. A variety of high- and low-temperature chemical mechanisms have been proposed and confirmed, but more facile pathways may be needed to explain observations. We provide laboratory confirmation in a controlled pyrolysis environment of a recently proposed mechanism, radical–radical chain reactions of resonance-stabilized species. The recombination reaction of phenyl (c-C6H5) and benzyl (c-C6H5CH2) radicals produces both diphenylmethane and diphenylmethyl radicals, the concentration of the latter increasing with rising temperature. A second phenyl addition to the product radical forms both triphenylmethane and triphenylmethyl radicals, confirming the propagation of radical–radical chain reactions under the experimental conditions of high temperature (1100–1600 K) and low pressure (ca. 3 kPa). Similar chain reactions may contribute to particle growth in flames, the interstellar medium, and industrial reactors.

The canonical beam splitter - a fundamental building block of quantum optical systems - is a reciprocal element. It operates on forward- and backward-propagating modes in the same way, regardless of direction. The concept of nonreciprocal quantum photonic operations, by contrast, could be used to transform quantum states in a momentum- and direction-selective fashion. Here we demonstrate the basis for such a nonreciprocal transformation in the frequency domain through intermodal Bragg scattering four-wave mixing (BSFWM). Since the total number of idler and signal photons is conserved, the process can preserve coherence of quantum optical states, functioning as a nonreciprocal frequency beam splitter. We explore the origin of this nonreciprocity and find that the phase-matching requirements of intermodal BSFWM produce an enormous asymmetry (76×) in the conversion bandwidths for forward and backward configurations, yielding ∼25 dB of nonreciprocal contrast over several hundred GHz. We also outline how the demonstrated efficiencies (∼10-4) may be scaled to near-unity values with readily accessible powers and pumping configurations for applications in integrated quantum photonics.