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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Accelerating Optimal Integration of Energy Efficiency Strategies with Industrialized Modular Construction: Preprint

The National Renewable Energy Laboratory's (NREL's) Industrialized Construction Innovation team first introduced the Industrialized Construction Assessment Framework to achieve affordable, net-zero energy (NZE) modular multifamily buildings in the 2020 ACEEE paper "Integrating Energy Efficiency Strategies with Industrialized Construction for our Clean Energy Future." Since then, NREL has continued to drive the ambitious plan to accelerate optimal integration of energy efficiency strategies during industrialized construction with little or no additional cost, labor, and production time. This follow-on paper introduces the Energy in Modular (EMOD) buildings method and presents NREL's research efforts over the last two years in collaboration with industry, including affordable housing partners. NREL has developed an idealized NZE modular multifamily building design that incorporates five energy efficiency strategies well suited for industrialized construction in factories: (1) envelope thermal control, (2) envelope infiltration control, (3) mechanical, electrical, and plumbing systems, (4) smart controls, and (5) solar plus storage. This paper highlights results from leveraging design for manufacturing and assembly principles, testing, and validation pilots with factory partners; demonstrating pod prototypes in test stand at NREL; and performing simulations. Overall, these research efforts address barriers to whole-building system integration, such as poor installation quality of thermal and air barriers; lack of unitized systems for space conditioning, energy recovery and ventilation, and water heating; problematic on-site installation, commissioning, and configuration of controls; and lack of cost-effective integration for grid-friendly design and emerging technologies. Conclusively, the paper delineates next steps for future work with NREL's partners toward developing a transformational pathway for our clean energy future.

affordable housing↗
DOE OSTI2021

Analytic insights into nonlocal energy transport. III. steady state Fokker Planck theory in spherical and planar geometry

This paper develops an approximate steady state Fokker Planck theory for energetic electron transport in a spherical laser fusion target. First, we apply the theory to only a small population of electrons, which is specified at the outset. Then, one determines the nonlocal electron energy flux of these electrons at a particular position. These energetic electrons may either come from the tail of the thermal distribution function or be generated by an instability. This paper develops two approximate methods of solution, which we call the “characteristic method” and “sparse eigenfunction.” The former works only in planar geometry and the latter in both planar and spherical geometry. Comparison of the two methods in planar geometry shows that even though the approximations are very different, they give about the same result, increasing their credibility. For the example we have chosen, spherical effects are not important for electrons from the tail of the distribution function but may well be for instability generated electrons, which have much higher energy. Comparing planar to spherical, one finds an additional spherical barrier protecting the fuel. It turns out that the associated fuel preheat a Fokker Planck model predicts is considerably less than that predicted by the Krook models as developed at both NRL and other places.

Manheimer, Wallace (ORCID:0000000163342591)↗
DOE OSTI2023

Digitalization Guiding Principles and Method for Nuclear Industry Work Processes

The commercial U.S. light-water reactor fleet has been operating at historical efficiency, reliability, and safety over the last decade. Nuclear power has the highest capacity factor of any other power generation technology while also serving as the largest baseload source for carbon-free energy. Despite this remarkable achievement, continued operations for many plants are threatened due to fierce electricity market competition and rising operations and maintenance costs of which continued maintenance of obsolete analog equipment is a contributor. The digital age and associated technologies are where the future lies in process control, and nuclear has yet to take full advantage of the capabilities offered therein. The Light Water Reactor Sustainability Program (LWRS) at Idaho National Laboratory (INL), sponsored by the Department of Energy, has a mission to help the light-water reactor fleet manage its foundational capabilities to continue providing safe and reliable carbon-free power. LWRS helps support that mission by providing scientific, technology-based solutions for advanced concepts of operations with a more viable business model that will allow the fleet to continue to operate at peak levels through extended plant operation. The LWRS Digitalization Project at INL seeks to leverage digital technologies to synthesize and transform work processes. We provide a state-of-the-art analysis of digitalized work processes in nuclear power and investigate ways in which researchers at INL and the nuclear industry can work together to identify what data to access, how to access it, what to do with the data, and most importantly, how to use the insights for decision-making across all levels within the business. Borne from these considerations, we present four guiding principles for digitalization: develop a coherent digitalization plan, apply human factors engineering, establish data governance, and anticipate unintended consequences. Together, these principles form a method that plants can use to effectively to digitalize nuclear industry work processes. Our guiding principles are informed by multiple knowledge sources. First, we document activities from the Work Digitalization Initiative, which was conceived as a means for nuclear organizations to help define and standardize the industry’s approach to digitalizing work. Second, we detail primary research conducted with industry professionals regarding drivers and barriers to digitalization adoption. We present survey results that demonstrate what the industry hopes to get out of digitalization and the ways that INL can continue to support the industry’s digital transformation. Third, we present a digitalization use case with industry partners NextAxiom Technology and Xcel Energy. The project objective was to transform the current condition report work process from paper to digital, incorporating digitalized principles. We report the development of the application and lessons learned. The accomplishments achieved by this research and development serve to identify critical needs for plant guidance in support of digitalization implementation and contribute to the knowledge and strategies available for utilities considering or undertaking digitalization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1995

Mechanical properties testing and results for thermal barrier coatings

Thermal Barrier Coatings (TBC's) provide a significant challenge in the evaluation of their mechanical properties in ways that provide data that is not specimen dependent. The paper reviews various developments of the principal author over the past several years for both plasma sprayed and physical vapor deposited (PVD) materials, as well as new data on the fatigue behavior of one material system. The test methods that have been employed address tensile and compressive modulus and ultimate strength, tensile and compressive fatigue strength, and interfacial strength. This testing is now underway. Property testing is especially difficult for TBC's owing to the limitation on fabrication thickness of the coating. Bending tests are not used as these tests do not provide sufficiently uniform states of strain for property evaluations. Test specimens with uniform states of axial stress have been devised for each material system. The results show that the material property results between various experimenters and experimental methods are not yet consistent. However, the results provide critical design data at a suitable level of accuracy for life prediction. The paper will review both tensile and compressive mechanical testing of uniaxial specimens showing property dependencies on material density and temperatures for both material systems. Successful test results for both tensile and compressive fatigue loadings will be given. The test data shows that the fatigue strength of the TBC's is highly stress dependent in both loading conditions and is likely to depend on stress range and not mean stress. The fatigue strength of the plasma sprayed TBC's appears to increase with elevated temperatures in a range of temperatures below the creep activation temperature for the materials. The plasma sprayed TBC materials have been confirmed to have cyclic hysteresis at all temperature levels down to room temperature. Limited failure analysis data for various specimens suggest that the failure modes are driven by normal geometric discontinuities in the TBC's.

Cruse, T. A.↗
DOE OSTI2022

Comparative Effects of Radiation Sterilization Modality on Medical PVC Tubing

As the production volume of single-use, polymer-based medical devices increases each year, so does the need for throughput capacity to sterilize the devices. Around 80% of radiation-sterilized devices are processed using gamma-ray radiation from industrial cobalt-60 sources. Supply chain, security, and disposal concerns are prompting manufacturers and contract sterilizers to explore alternatives to irradiation using cobalt-60 gamma-rays, such as electron beam (E-beam) and X-ray radiation. Advantages of these ‘machine’ sources over radioisotope-based sources are that they do not decay, a characteristic that requires cobalt-60 to be replaced over time, they can be turned off when not in use, and they do not represent the same level of concern regarding misuse. One of the barriers to direct transition from gamma-ray sterilization to E-beam or X-ray sterilization is concern over the relatively unknown effects of sterilization dose of these alternative modalities on the performance of medical device polymers. Commercially available medical devices sterilized with gamma-ray irradiation exhibit acceptable device function, acceptable mechanical performance, and acceptable discoloration. To be viable, alternate sterilization methods must not only achieve acceptable sterilization, but the process must also result in a product with functional, mechanical, and visual effects acceptable to customers and the regulator. Flexible polyvinyl chloride (PVC) is a plastic material that is commonly found in single-use medical devices and is known for its sensitivity to radiation processing. For instance, transparent PVC is known to yellow upon irradiation. To encouraging sterilization alternatives to cobalt-60 gamma-ray, we directly compared the effects of gamma-ray, E-beam, and X-ray radiation exposure at similar sterilization-relevant doses on key properties of medical grade PVC tubing.

cobalt-60↗
DOE OSTI2021

Comparative Hydrophobic Core Dynamics Between Wild‐Type Amyloid‐β Fibrils, Glutamate‐3 Truncation, and Serine‐8 Phosphorylation

Abstract Post‐translational modifications (PTMs) of amyloid‐β (Aβ) species are implicated in the modulation of overall toxicities and aggregation propensities. We investigated the internal dynamics in the hydrophobic core of the truncated ΔE3 mutant fibrils of Aβ 1–40 and compared them with prior and new data for wild‐type fibrils as well as with phosphorylated S8 fibrils. Deuteron static solid‐state NMR techniques, spanning line‐shape analysis, longitudinal relaxation, and chemical exchange saturation transfer methods, were employed to assess the rotameric jumps of several methyl‐bearing and aromatic groups in the core of the fibrils. Taken together, the results indicate the rather significant influence of the PTMs on the hydrophobic core dynamics, which propagates far beyond the local site of the chemical modification. The phosphorylated S8 fibrils display an overall rigidifying of the core based on the higher activation barriers of motions than the wild‐type fibrils, whereas the ΔE3 fibrils induce a broader variety of changes, some of which are thermodynamic in nature rather than the kinetic ones.

Vugmeyster, Liliya↗
DOE OSTI2021

Free Energies of Proton-Coupled Electron Transfer Reagents and Their Applications

Here, we present an update and revision to our 2010 review on the topic of proton- coupled electron transfer (PCET) reagent thermochemistry. Over the past decade, the data and thermochemical formalisms presented in that review have been of value to multiple fields. Concurrently, there have been advances in the thermochemical cycles and experimental methods used to measure these values. This Review (i) summarizes those advancements, (ii) corrects systematic errors in our prior review that shifted many of the absolute values in the tabulated data, (iii) provides updated tables of thermochemical values, and (iv) discusses new conclusions and opportunities from the assembled data and associated techniques. We advocate for updated thermochemical cycles that provide greater clarity and reduce experimental barriers to the calculation and measurement of Gibbs free energies for the conversion of X to XHn in PCET reactions. In particular, we demonstrate the utility and generality of reporting potentials of hydrogenation, E°(V vs H 2 ), in almost any solvent and how these values are connected to more widely reported bond dissociation free energies (BDFEs). The tabulated data demonstrate that E°(V vs H 2 ) and BDFEs are generally insensitive to the nature of the solvent and, in some cases, even to the phase (gas versus solution). This Review also presents introductions to several emerging fields in PCET thermochemistry to give readers windows into the diversity of research being performed. Some of the next frontiers in this rapidly growing field are coordination-induced bond weakening, PCET in novel solvent environments, and reactions at material interfaces.

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

Sneezing and asymptomatic virus transmission

The novel coronavirus disease (COVID-19) spread pattern continues to show that geographical barriers alone cannot contain a virus. Asymptomatic carriers play a critical role in the nature of this virus quickly escalating into a global pandemic. Asymptomatic carriers may transmit the virus unintentionally through sporadic sneezing. A novel Computational Fluid Dynamics (CFD) approach has been proposed with a realistic modeling of a human sneeze achieved by the combination of state-of-the-art experimental and numerical methods. This modeling approach may be suitable for future engineering analyses aimed at reshaping public spaces and common areas, with the main objective to accurately predict the spread of aerosol and droplets that may contain pathogens. This study shows that the biomechanics of a human sneeze, including complex muscle contractions and relaxations, can be accurately modeled by the angular head motion and the dynamic pressure response during sneezing. These have been considered as the human factors and were implemented in the CFD simulation by imposing a momentum source term to the coupled Eulerian–Lagrangian momentum equations. The momentum source was modeled by the measured dynamic pressure response in conjunction with the angular head motion. This approach eliminated the need to create an ad hoc set of inlet boundary conditions. With this proposed technique, it is easier to add multiple fixed and/or moving sources of sneezes in complex computational domains. Additionally, extensive sensitivity analyses based on different environmental conditions were performed, and their impact was described in terms of potential virus spread.

42 ENGINEERING↗
DOE OSTI2022

A Landau–Devonshire analysis of strain effects on ferroelectric Al 1-x Sc x N

We present a thermodynamic analysis of the recently discovered nitride ferroelectric materials using the classic Landau–Devonshire approach. Electrostrictive and dielectric stiffness coefficients of Al 1-x Sc x N with a wurtzite structure (6 mm) are determined using a free energy density function assuming a hexagonal parent phase (6/mmm), with the first-order phase transition based on the dielectric stiffness relationships. The results of this analysis show that the strain sensitivity of the energy barrier is one order of magnitude larger than that of the spontaneous polarization in these wurtzite ferroelectrics, yet both are less sensitive to strain compared to classic perovskite ferroelectrics. These analysis results reported here explain experimentally reported sensitivity of the coercive field to elastic strain/stress in Al 1-x Sc x N films and would enable further thermodynamic analysis via phase field simulation and related methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Quench detection using Hall sensors in high-temperature superconducting CORC ® -based cable-in-conduit-conductors for fusion applications

Advanced magnet systems for fusion applications would greatly benefit from the use of high-temperature superconductors (HTS). These materials allow fusion magnets to operate at higher magnetic fields, allowing for more compact fusion machines, and allow for operation at elevated temperatures, enabling demountable coils that provide access for maintenance of the fusion reactor. Quench detection remains a major challenge in the protection of HTS magnets that are vulnerable to localized conductor burnout due to their low quench propagation velocities. One of the methods explored is the use of Hall sensors that are incorporated in or near the magnet terminations that can detect local field variations that occur as a result of current redistribution within the conductor to bypass a hotspot within the magnet winding. This method is potentially well suited for Cable in Conduit Conductors, such as those made from Conductor on Round Core (CORC) cables, in which sub-cables containing HTS tapes are connected to the terminations at a low resistance. Here, to demonstrate the technique, a CORC ® triplet consisting of three sub-cables, rated for 4 kA operation at 77 K, was manufactured and Hall sensors were used to measure local field variations next to the terminations due to current redistribution between the cables. The Hall response was compared to voltages that developed over the cables and terminations as a local hotspot was applied to different cables in the triplet. It was found that the Hall sensors were faster and more sensitive than voltage contact measurements and were able to reliably detect current redistribution of only a few amperes caused by a hotspot, well before the triplet exceeded its critical current. The method also allowed the detection of heater-induced hotspots during high ramp rates of 2 kA s<:sup>–1 relevant for fusion applications. Hall sensors have a distinct benefit of being less sensitive to inductive pickup of AC interference compared to voltage contact measurements that make quench detection through voltage measurements in magnets especially challenging. The method can also be used for diagnostic measurements of current redistribution caused by other sources such as inhomogeneous current injection from faulty joints, or localized conductor damage. The Hall sensors are likely capable of detecting the onset of a quench that may occur a far distance away from the sensor location, presenting a breakthrough in HTS quench detection that potentially removes one of the remaining barriers to reliable operation of large HTS magnet systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Extreme confinement of hydrogen gas within fullerenelike nanoporous carbon

Nanoporous carbons and carbon nanostructures can store hydrogen at cryogenic temperatures but lack the volumetric and gravimetric capacity to be industrially significant. Recent inelastic neutron scattering experiments suggest a highly dense phase of hydrogen at temperatures well above the melting point of solid hydrogen. However, it remains unclear how pore geometry and intermolecular interactions enable these dense phases to exist, with dispersion (van der Waals) or electrostatic/induction suggested to be the key effects in slit and curved pores but their relative contributions have yet to be quantified. In this paper, we perform benchmark electronic structure calculations allowing the interactions between planar and curved aromatic molecules with hydrogen to be accurately determined. Dispersion was found to dominate over electrostatic and inductive effects with some many-body charge transfer (Dobson type-A) effects needed to capture the most highly curved structures. Density functional methods that include type-A many-body effects were found to accurately describe the intermolecular interactions at a fraction of the cost of coupled-cluster simulations and these approaches were used to calculate the energies inside large carbon bowl and slit pores. The interaction energies inside the bowl pores were found to depend on the orientation of the hydrogen molecule. This rotational barrier, modeled as a quantum hindered rotor, could reproduce the peak splitting observed in inelastic neutron scattering experiments, with weak splitting arising from bowl-like fullerene pores and strong splitting from highly confining nanotubelike pores. Increasing the fraction of such curved pores in nanoporous carbons may therefore offer a pathway to enhance their hydrogen-storage capacity. Moreover, the preferential adsorption of ortho hydrogen on nanotubelike pores could enable the storage of high-density hydrogen without the need to remove heat produced during the ortho-para hydrogen conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Success Path Method: Introduction to the Success Path Method Software Tool©

As part of its commitment to advancing safety and reliability assessment methodologies, Argonne National Laboratory pioneered the use of an evaluation method called the Success Path Method (SPM) to improve risk management for offshore oil and gas operations. The development of the SPM at Argonne has been driven by the need to improve existing risk assessment methodologies by focusing on the steps necessary for success rather than failure modes alone. This is particularly important for industrial environments like offshore facilities that perform multiple functions under a continuously evolving set of operational conditions – such as water depth and temperature, currents, and weather conditions. In these dynamic environments, the traditional Probabilistic Risk Assessment (PRA) approach is far too complex as it focuses on what can go wrong – which comprises an infinite failure space that must be fully explored and understood. By shifting the focus to a finite space of success paths, the SPM enables operators and decision makers to prioritize a manageable number of steps that must go right to ensure success. Building on its five decades of experience in safety assessments for the nuclear industry, Argonne made major adaptations to existing risk assessment methods utilizing features similar to fault trees that are traditionally used in PRA to map all pathways in which the system can malfunction. In contrast, SPM identifies the components and processes that must function correctly to achieve specific outcomes – such as preventing the uncontrolled release of hydrocarbons during drilling operations. The SPM framework integrates equipment, procedures, software, processes, and human actions to ensure that physical barriers meet critical safety functions in dynamic operational conditions. This approach helps identify failure modes and improve operational risk management by narrowing the focus to key success elements, which in turn reduces uncertainty and helps users understand, manage, and respond to failures.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2005

Rare Gases Inserted into Biological Building Blocks: A Theoretical Study of Glycine - Rg Compounds (Rg-Xe, Kr, Ar)

Compounds formed by insertion of rare-gas atoms (Xe, Kr, and Ar) into glycine molecule are investigated using accurate ab initio computational methods. Identification of such insertion compounds may open new frontiers in the field of rare-gas chemistry, such as possible existence of biological molecules that include chemically bound rare gas atoms. The most stable glycine-Rg configuration is found to correspond to insertion of Rg atoms into the 0-H bond of glycine. These NH2CH2COORgH compounds are metastable , but separated by sizable potential barriers from the Rg + glycine dissociation products. Preliminary calculations show that NH2CH2COOXeH compound is energetically stable with respect to another (3-body) dissociation channel (NH2CH2COO + Rg + H), while the corresponding Ar species is not stable in this respect. The compound with the inserted Kr is a borderline case, with the 3-body dissociation products being close in energy to the NH2CH2COOKrH minimum.

Chaban, Galina M.↗
DOE OSTI2025

A Markov chain Monte Carlo (MCMC) Bayesian inference approach to analyze apparent activation barriers and reaction orders from microreactor data

Statistical analysis of steady-state catalytic kinetic data is often limited by data sparsity due to the slow pace at which the data is collected. Data sparsity and limitations in statistical analysis make it difficult to differentiate between mechanistic models and catalytic sites. A Bayesian inference tool is reported for catalysis researchers to estimate error in the determination of reaction orders from steady state microreactor data. The benefits of a Bayesian inference approach are discussed, as an alternative to the more common frequentist approach. The approach incorporates prior knowledge of the system and the data collected to form an error estimate on reaction orders. We investigated the effects of three distinct data treatments—individual fitting of trials, pooled analysis, and constrained regression methods—on the precision and uncertainty of reaction order determinations. To assess the robustness of our findings, we conducted sensitivity analyses to evaluate the influence of Bayesian parameters on uncertainty estimation. Additionally, we utilized synthetic data to illustrate how data quality impacts the precision of uncertainty assessments. We show Bayesian analysis can obtain a more precise estimation of error with a sparse data set than a frequentist analysis. Finally, this work provides strong evidence that the adoption of Bayesian analysis of kinetic data may help researchers make more precise arguments as to the strength of their evidence for a particular mechanistic hypothesis, or in comparing across different catalysts.

42 ENGINEERING↗
NASA NTRS1975

Carbide coated fibers in graphite-aluminum composites

The NASA-supported program at the Los Alamos Scientific Laboratory (LASL) to develop carbon fiber-aluminum matrix composites is described. Chemical vapor deposition (CVD) was used to uniformly deposit thin, smooth, continuous coats of TiC on the fibers of graphite tows. Wet chemical coating of fibers, followed by high-temperature treatment, was also used, but showed little promise as an alternative coating method. Strength measurements on CVD coated fiber tows showed that thin carbide coats can add to fiber strength. The ability of aluminum alloys to wet TiC was successfully demonstrated using TiC-coated graphite surfaces. Pressure-infiltration of TiC- and ZrC-coated fiber tows with aluminum alloys was only partially successful. Experiments were performed to evaluate the effectiveness of carbide coats on carbon as barriers to prevent reaction between alluminum alloys and carbon. Initial results indicate that composites of aluminum and carbide-coated graphite are stable for long periods of time at temperatures near the alloy solidus.

Imprescia, R. J.↗
DOE OSTI2025

University Data Management Pilot Utilizing the Nuclear Research Data System

Background In 2022, the Office of Science and Technology Policy (OSTP) issued a memo that significantly reshaped the landscape of access to federally funded research. The memo mandated that all taxpayer-funded research be made available to the public without delay upon publication, without an embargo period, superseding the 2013 OSTP public access policy. This public access policy promotes transparency and the democratization of knowledge, ensuring that the fruits of scientific endeavors funded by federal agencies could be immediately accessed and built upon by scientists, educators, students, and the public at large. To implement the requirements of the OSTP guidance and DOE Public Access Plan, the Office of Nuclear Energy (NE) has implemented public access plan guidance and has identified several areas where better data management practices would further expand public access to important nuclear energy related scientific data, reports, and other technical products. Significant NE supported efforts are already underway for data management and public access to important nuclear energy related data.1 2 To address gaps in data management practices, and improve retention and accessibility of data, NE is actively exploring enhanced data management options utilizing its high-performance computing resources administered by its Nuclear Scientific User Facility Program. A newly piloted system, the Nuclear Research Data System (NRDS) acts as a portal for data collection and dissemination. Nuclear Energy University Program Research and Development Portfolio According to Web of Science, NEUP has produced 2,345 journal publication that have been cited more than 61,000 times3 and countless conference proceedings. These publications are publicly available through OSTI.gov and in the open literature. Additional scientific and technical products including project milestones that are not publications and NEUP project final reports are vetted through OSTI.gov and released once reviewed and approved by DOE. Since 2009, NEUP has awarded close to 1,000 different R&D projects in technical areas across the NE research programs. As of June 2023, 512 NEUP reports are publicly available on OSTI. The underlying data for projects is still held at universities, and data transfer, co-location, and dissemination has not occurred in a systematic way. NEUP data is currently accessible through myriad university-based data repositories, or through direct requests to PIs. The program identified this patchwork of repositories, or often lack of publicly available data, as a significant barrier to an organized, accessible, and comprehensive solution to sharing data with the larger nuclear energy community. Approach The goal of this pilot project is to establish a pathway to a consolidated long-term repository for NEUP project data. To accomplish this goal, the pilot strives to accomplish the following objectives: Establish data collection standards, including a standard set of required supplementary information to contextualize and support raw data files. Work with the HPC group collect and upload information and to modify the NRDS system, as needed, to support a standardized approach. Resolve potential barriers to successful roll out of an expanded data collection strategy, including modifying data management plan guidelines and establishing a document and data release process that accounts for potential intellectual property and/or export control concerns. Results Overall, the pilot was successful in collecting 8,982 raw and processes data files, 220 reports, 56 calibration files, and 5,931 other supplementary documents. Supplementary documents included experimental plans, methods, journal publications and conference proceedings, milestone reports, and final reports. Figure 2 shows the number of data sets and supplementary project information provided by each project. Projects has significantly different input, depending on experimental data produced and completeness of the datasets provided.

Data collection↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗