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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Photon counting with intensified charge coupled device (ICCD) – I. In-depth detector characterization

While the adsorption properties of transition metal catalysts have been widely studied, leading to the discovery of various scaling relations, descriptors of catalytic activity, and well-established computational models, a similar understanding of semiconductor catalysts has not yet been achieved. In this work, we present a high-throughput density functional theory investigation into the adsorption properties of 5 oxides of interest to the photocatalytic CO 2 reduction reaction: TiO 2 (rutile and anatase), SrTiO 3 , NaTaO 3 , and CeO 2 . Using a systematic approach, we exhaustively identify unique surfaces and construct adsorption structures to undergo geometry optimizations. We then perform a data-driven analysis, which reveals the presence of weak adsorption energy scaling relations, the propensity of adsorbates of interest to interact with oxygen surface sites, and the importance of slab deformation upon adsorption. Our findings are presented in the context of experimental observations and in comparison to previously studied classes of catalysts, such as pure metals and tellurium-containing semiconductors, and reinforce the need for a comprehensive approach to the study of site-specific surface phenomena on semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Systematic computational study of oxide adsorption properties for applications in photocatalytic CO 2 reduction

While the adsorption properties of transition metal catalysts have been widely studied, leading to the discovery of various scaling relations, descriptors of catalytic activity, and well-established computational models, a similar understanding of semiconductor catalysts has not yet been achieved. In this work, we present a high-throughput density functional theory investigation into the adsorption properties of 5 oxides of interest to the photocatalytic CO 2 reduction reaction: TiO 2 (rutile and anatase), SrTiO 3 , NaTaO 3 , and CeO 2 . Using a systematic approach, we exhaustively identify unique surfaces and construct adsorption structures to undergo geometry optimizations. We then perform a data-driven analysis, which reveals the presence of weak adsorption energy scaling relations, the propensity of adsorbates of interest to interact with oxygen surface sites, and the importance of slab deformation upon adsorption. Our findings are presented in the context of experimental observations and in comparison to previously studied classes of catalysts, such as pure metals and tellurium-containing semiconductors, and reinforce the need for a comprehensive approach to the study of site-specific surface phenomena on semiconductors.

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

Paving Pathways Toward Long–Life Graphite/LiNi 0.5 Mn 1.5 O 4 Full Cells: Electrochemical and Interphasial Points of View

The high-voltage spinel cathode LiNi 0.5 Mn 1.5 O 4 (LNMO) with no cobalt and low nickel content is promising for lithium-ion batteries due to its high energy and power densities, good thermal stability, and low cost. However, its high operating voltage (≈4.7 V) results in a decomposition of the electrolyte, severe chemical crossover, and deterioration of electrode-electrolyte interphases (EEIs), hindering its practical viability. It is demonstrated here that by electrochemically pre-cycling the graphite in an electrolyte containing 30 wt.% fluoroethylene carbonate, a robust LiF-rich artificial solid electrolyte interphase can be constructed for surface protection; on the other hand, an electrochemical pre-lithiation of Fe-doped LNMO serves as a lithium source for graphite at a full-cell voltage of 2.6 V. As a result, the full cells with the as-modified electrodes deliver a high capacity of 129 mA h g –1 with an excellent capacity retention of 93% after 200 cycles, vastly outperforming the full cells with fresh electrodes (120 mA h g –1 initial capacity with 78% retention). Lastly, pathways toward long-life graphite||LNMO full cells are pictured based on the inspirations from the electrochemical modifications and in-depth analyses of the EEIs in this study.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hadamard products and BPS networks

We study examples of fourth-order Picard-Fuchs operators that are Hadamard products of two second-order Picard-Fuchs operators. Each second-order Picard-Fuchs operator is associated with a family of elliptic curves, and the Hadamard product computes period integrals on the fibred product of the two elliptic surfaces. We construct 3-cycles on this geometry as the union of 2-cycles in the fibre over contours on the base. We then use the special Lagrangian condition to constrain the contours on the base. This leads to a construction that is reminiscent of spectral networks and exponential networks that have previously appeared in string theory literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Surfaceology for colored Yukawa theory

Arkani-Hamed and collaborators have recently shown that scattering amplitudes for colored theories can be expressed as integrals over combinatorial objects simply constructed from surfaces decorated by kinematic data. In this paper we extend the curve integral formalism to theories with colored fermionic matter and present a compact formula for the all-loop, all-genus, all-multiplicity amplitude integrand of a colored Yukawa theory. The curve integral formalism makes certain properties of the amplitudes manifest and repackages non-trivial numerators into a single combinatorial object. We also present an efficient formula for L-loop integrated amplitudes in terms of a sum over 2 L combinatorial determinants.

1/N Expansion↗
DOE OSTI2024

Explicit entropic proofs of irreversibility theorems for holographic RG flows

We revisit the existence of monotonic quantities along renormalization group flows using only the Null Energy Condition and the Ryu-Takayanagi formula for the entanglement entropy of field theories with anti-de Sitter gravity duals. In particular, we consider flows within the same dimension and holographically reprove the c-, F -, and a-theorems in dimensions two, three, and four. We focus on the family of maximally spherical entangling surfaces, define a quasi-constant of motion corresponding to the breaking of conformal invariance, and use a properly defined distance between minimal surfaces to construct a holographic c-function that is monotonic along the flow. We then apply our method to the case of flows across dimensions: there, we reprove the monotonicity of flows from AdS D+1 to AdS 3 and prove the novel case of flows from AdS 5 to AdS 4 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

An arbitrarily high-order three-dimensional Cartesian-grid method for reconstructing interfaces from volume fraction fields

Here Tthis work describes a newly developed, arbitrarily high-order Cartesian-grid method for reconstructing material interfaces from a volume fraction field. The method begins by identifying all of the grid cells in the volume fraction field that are intersected by the interface and need to be approximated by the reconstruction scheme. Finite-differences are used to calculate the gradient of the volume fraction field and provide an estimate of the surface normal in all of the interfacial grid cells. Groups of connected grid cells are then identified which all have the same dominant component of the normal vector. This grouping by orientation determines the proper dependent variable to use in the surface reconstruction (e.g. for a 2D curve, this step determines if the surface will be approximated by a function of x or y). A cumulative integral over the surface is constructed and fit using b-splines for two-dimensional problems or tensor-product b-splines for three-dimensional problems. This construction allows for the interface to be recovered through application of the second fundamental theorem of calculus. Fitting the cumulative integral with $\mathscr{N}$ th-order b-splines (or tensor-product b-splines) yields an ($\mathscr{N}$-1) th-order convergence rate of the interface shape. Differentiation of the b-spline interface function(s) allows for the high-order approximation of the normal vector and curvature to be obtained directly anywhere along b-spline. Together, the proposed reconstruction technique can achieve arbitrarily high mesh convergence rates. Validation tests are presented with mesh convergence rates ranging from fourth- to tenth-order.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Origins of the change in mechanical strength of silicon/gold nanocomposites during irradiation

Abstract Silicon-based layered nanocomposites, comprised of covalent-metal interfaces, have demonstrated elevated resistance to radiation. The amorphization of the crystalline silicon sublayer during irradiation and/or heating can provide an additional mechanism for accommodating irradiation-induced defects. In this study, we investigated the mechanical strength of irradiated Si-based nanocomposites using atomistic modeling. We first examined dose effects on the defect evolution mechanisms near silicon-gold crystalline and amorphous interfaces. Our simulations reveal the growth of an emergent amorphous interfacial layer with increasing dose, a dominant factor mitigating radiation damage. We then examined the effect of radiation on the mechanical strength of silicon-gold multilayers by constructing yield surfaces. These results demonstrate a rapid onset strength loss with dose. Nearly identical behavior is observed in bulk gold, a phenomenon that can be rooted to the formation of radiation-induced stacking fault tetrahedra which dominate the dislocation emission mechanism during mechanical loading. Taken together, these results advance our understanding of the interaction between radiation-induced point defects and metal-covalent interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Inelastic scattering in isotopologues of O 2 –Ar: the effects of mass, symmetry, and density of states

The two species considered here, O 2 (oxygen molecule) and Ar (argon-atom), are both abundant components of Earth's atmosphere and hence familiar collision partners in this medium. O 2 is quite reactive and extensively involved in atmospheric chemistry, including Chapman's cycle of the formation and destruction of ozone; while Ar, like N 2 , typically plays the nevertheless crucial role of inert collider. Inert species can provide stabilization to metastable encounter-complexes through the energy transfer associated with inelastic collisions. The interplay of collision frequency and energy transfer efficiency, with state lifetimes and species concentrations, contributes to the rich and varied chemistry and dynamics found in diverse environments ranging from planetary atmospheres to the interstellar and circumstellar media. The nature and density of bound and resonance states, coupled electronic states, symmetry, and nuclear spin-statistics can all play a role. Here, we systematically investigate some of those factors by looking at the O 2 –Ar system, comparing rigorous quantum-scattering calculations for the 16 O 16 O– 40 Ar, 18 O 16 O– 40 Ar, and 18 O 18 O– 40 Ar isotope combinations. A new accurate potential energy surface was constructed for this purpose holding the O 2 bond distance at its vibrationally averaged distance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Theoretical study of the HCS + –H 2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections

An accurate ground-state intermolecular potential energy surface (PES) was calculated for the HCS + –H 2 complex. The surface was constructed from 3023 ab initio energies, computed with explicitly correlated coupled-cluster theory, CCSD(T)-F12b, with extrapolation to the complete basis set limit (VTZ-F12/VQZ-F12). The new 4D PES was used to compute rovibrational energies, rota- tional constants, and close-coupling quantum scattering calculations at low collision energies. A symmetry-adapted Lanczos algorithm was used to variationally compute the low-lying rovibrational bound states. Rotational constants for states of two isomers were determined from the energy levels and reported in hopes of motivating experiments. The rotationally inelastic state-to-state cross sections of HCS + by collision with para- and ortho-H 2 were computed and compared, and trends and propensities are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Fiber Uncertainty Visualization for Bivariate Data With Parametric and Nonparametric Noise Models

Visualization and analysis of multivariate data and their uncertainty are top research challenges in data visualization. Constructing fiber surfaces is a popular technique for multivariate data visualization that generalizes the idea of level-set visualization for univariate data to multivariate data. Here, in this paper, we present a statistical framework to quantify positional probabilities of fibers extracted from uncertain bivariate fields. Specifically, we extend the state-of-the-art Gaussian models of uncertainty for bivariate data to other parametric distributions (e.g., uniform and Epanechnikov) and more general nonparametric probability distributions (e.g., histograms and kernel density estimation) and derive corresponding spatial probabilities of fibers. In our proposed framework, we leverage Green's theorem for closed-form computation of fiber probabilities when bivariate data are assumed to have independent parametric and nonparametric noise. Additionally, we present a nonparametric approach combined with numerical integration to study the positional probability of fibers when bivariate data are assumed to have correlated noise. For uncertainty analysis, we visualize the derived probability volumes for fibers via volume rendering and extracting level sets based on probability thresholds. We present the utility of our proposed techniques via experiments on synthetic and simulation datasets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

RAVEN Theory Manual

RAVEN is a software framework able to perform parametric and stochastic analysis based on the response of complex system codes. The initial development was aimed at providing dynamic risk analysis capabilities to the thermohydraulic code RELAP-7, currently under development at Idaho National Laboratory (INL). Although the initial goal has been fully accomplished, RAVEN is now a multi-purpose stochastic and uncertainty quantification platform, capable of communicating with any system code. In fact, the provided Application Programming Interfaces (APIs) allow RAVEN to interact with any code as long as all the parameters that need to be perturbed are accessible by input files or via python interfaces. RAVEN is capable of investigating system response and explore input space using various sampling schemes such as Monte Carlo, grid, or Latin hypercube. However, RAVEN strength lies in its system feature discovery capabilities such as: constructing limit surfaces, separating regions of the input space leading to system failure, and using dynamic supervised learning techniques. The development of RAVEN started in 2012 when, within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the need to provide a modern risk evaluation framework arose. RAVEN’s principal assignment is to provide the necessary software and algorithms in order to employ the concepts developed by the Risk Informed Safety Margin Characterization (RISMC) program. RISMC is one of the pathways defined within the Light Water Reactor Sustainability (LWRS) program. In the RISMC approach, the goal is not just to identify the frequency of an event potentially leading to a system failure, but the proximity (or lack thereof) to key safety-related events. Hence, the approach is interested in identifying and increasing the safety margins related to those events. A safety margin is a numerical value quantifying the probability that a safety metric (e.g. peak pressure in a pipe) is exceeded under certain conditions. Most of the capabilities, implemented having RELAP-7 as a principal focus, are easily deployable to other system codes. For this reason, several side activates have been employed (e.g. RELAP5-3D, any MOOSE-based App, etc.) or are currently ongoing for coupling RAVEN with several different software. The aim of this document is to provide a set of commented examples that can help the user to become familiar with the RAVEN code usage.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

MCNP6.3 Unstructured Mesh Verification: GodivR and CANDU Models

A geometric cell of the Monte Carlo N-Particle (MCNP)1 transport code is traditionally created by using Boolean operators on defined surfaces. This constructive solid geometry (CSG) capability has been available in the MCNP code since its beginning. However, a CSG model approach is limited when it comes to constructing a representative geometry for a complex model in its ability to capture a correct model representation. Starting with the version 6.0, the MCNP code has the ability of embedding an unstructured mesh (UM) model into a CSG cell to create a hybrid geometry [1]. The MCNP UM feature provides the flexibility of defining very complex geometries because computer aided design (CAD) and mesh generation software packages can be utilized to construct UM models for MCNP simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A Theoretical Study of NH 2 Radical Reactions with Propane and Its Kinetic Implications in NH 3 -Propane Blends’ Oxidation

The reaction of NH 2 radicals with C 3 H 8 is crucial for understanding the combustion behavior of NH 3 /C 3 H 8 blends. In this study, we investigated the temperature dependence of the rate coefficients for the hydrogen abstraction reactions of C 3 H 8 by NH 2 radicals using high-level theoretical approaches. The potential energy surface was constructed at the CCSD(T)/cc-pV(T, Q)//M06-2X/aug-cc-pVTZ level of theory, and the rate coefficients were computed using conventional transition state theory, incorporating the corrections for quantum tunneling and hindered internal rotors (HIR). The computed rate coefficients showed a strong curvature in the Arrhenius behavior, capturing the experimental literature data well at low temperatures. However, at T > 1500 K, the theory severely overpredicted the experimental data. The available theoretical studies did not align with the experiment at high temperatures, and the possible reasons for this discrepancy are discussed. At 300 K, the reaction of NH 2 with C 3 H 8 predominantly occurs at the secondary C-H site, which accounts for approximately 95% of the total reaction flux. However, the hydrogen abstraction reaction at the primary C-H site becomes the dominant reaction above 1700 K. A composite kinetic model was built, which incorporated the computed rate coefficients for NH 2 + C 3 H 8 reactions. The importance of NH 2 + C 3 H 8 reactions in predicting the combustion behavior of NH 3 /C 3 H 8 blends was demonstrated by kinetic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Management and International Sorption Model Collaboration (M4SF-23LL010302062-NEA-TDB)

This progress report (Level 4 Milestone Number M4SF-23LL010302062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Crystalline International Collaborations Activity Number SF-23LL01030206. The activity is focused on our long-term commitment of engaging our partners in international nuclear waste repository research. This includes participation in the Nuclear Energy Agency Thermochemical Database (NEA-TDB) Project and development of methodologies for integrating US and international thermodynamic databases for use in SFWST Generic Disposal System Assessment (GDSA) efforts. A continuing focus for FY23 efforts has been to support the US participation in the NEA-TDB effort (Mavrik Zavarin replaced Cindy Atkins-Duffin on the NEA-TDB Management Board (MB) and Executive Group (EG)) and developing mechanisms for integration of NEA-TDB thermochemical data with LLNL’s SUPCRTNE thermodynamic database that supports the SFWST GDSA activities. This effort is coordinated with the Argillite work package SUPCRTNE database development efforts. The goal is to provide a downloadable database that will be hosted on a LLNL website which integrates NEA-TDB data into the LLNL SUPCRTNE database where appropriate. As part of our international activities, we continue our effort to integrate international sorption databases into L-SCIE (Zavarin et al., 2022b). We presented opportunities to include sorption in the next phase of NEA-TDB efforts at the April 2023 EG meeting in Paris. FY23 efforts focused on ensuring interoperable database development across multiple international database development activities. The overall goal is to produce an open source database that can be shared and integrated with multiple nuclear waste programs internationally and harness modern data science workflows and algorithms to incorporate these new approaches into reactive transport and performance assessment models. In collaboration with our Helmholtz Zentrum Dresden Rossendorf partners, we recently demonstrated the power of FAIR open source databases by fitting iron oxide (hydrous ferric oxide, goethite, hematite, and magnetite) protolysis constants to all available L-SCIE data. The results were submitted as a manuscript to J. Colloid Interface Science. This work will inform future metal sorption studies on a variety of iron oxides in order to discern the most appropriate acidity constants and surface complexation modeling constructs to account for pH-dependent mineral surface charge behavior. This work also explored automated surface complexation model development workflows in order to generate higher throughput model input files for a more facile incorporation into GDSA activities.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Dynamic PRA-Based Estimation of PWR Coping Time Using a Surrogate Model for Accident Tolerant Fuel

In this study, we propose an interpolation-based response surface surrogate methodology to manage a large number of scenarios in dynamic probabilistic risk assessment. It adopts the shape Dynamic Time Warping algorithm to cluster the interpolation neighborhood from time series sample data. The interpolation method was adapted from Taylor Kriging to allow a reduced-order model of the Taylor series. In order to demonstrate its applicability to complex issues in risk assessment for nuclear engineering, an example risk response surface to estimate emergency core cooling system (ECCS) criteria for triplex silicon carbide (SiC) accident-tolerant fuel was constructed. The response surface was exploited to estimate the cumulative failure probability of the fuel cladding structure due to the uncertainties in operator actions and safety systems. The functional failures were assessed based on a combination of individual layer failures computed by coupling Risk Analysis Virtual Environment software with a pressurized water reactor 1000-MW(electric) RELAP5 model and the in-house fuel performance assessment module. Results showed that SiC cladding failure probability spiked less than 1 min after a large-break loss-of- coolant accident whenever the current ECCS criteria for Zircaloy-4 (Zr-4) cladding was used. However, it still provides an increased safety margin of three orders of magnitude compared to Zr-4. This positive margin could be utilized to relax active ECCS requirements by allowing deviations of up to 450 s in its actuation time. The proposed surrogate methodology generated a response surface of SiC cladding failure probability reasonably well, with a significant savings of computation time. This methodology is expected to be useful in the analysis of system response with complex uncertainty sources.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support

Platinum nanoparticles (Pt-NPs) supported on titania surfaces are costly but indispensable heterogeneous catalysts because of their highly effective and selective catalytic properties. Therefore, it is vital to understand their physicochemical processes during catalysis to optimize their use and to further develop better catalysts. However, simulating these dynamic processes is challenging due to the need for a reliable quantum chemical method to describe chemical bond breaking and bond formation during the processes but, at the same time, fast enough to sample a large number of configurations required to compute the corresponding free energy surfaces. Density functional theory (DFT) is often used to explore Pt-NPs; nonetheless, it is usually limited to some minimum-energy reaction pathways on static potential energy surfaces because of its high computational cost. In this work, we report a combination of the density functional tight binding (DFTB) method as a fast but reliable approximation to DFT, the steered molecular dynamics (SMD) technique, and the Jarzynski equality to construct free energy surfaces of the temperature-dependent diffusion and growth of platinum particles on a titania surface. In particular, we present the parametrization for Pt-X (X = Pt, Ti, or O) interactions in the framework of the second-order DFTB method, using a previous parametrization for titania as a basis. The optimized parameter set was used to simulate the surface diffusion of a single platinum atom (Pt 1 ) and the growth of Pt 6 from Pt 5 and Pt 1 on the rutile (110) surface at three different temperatures (T = 400, 600, 800 K). The free energy profile was constructed by using over a hundred SMD trajectories for each process. We found that increasing the temperature has a minimal effect on the formation free energy; nevertheless, it significantly reduces the free energy barrier of Pt atom migration on the TiO 2 surface and the transition state (TS) of its deposition. In a concluding remark, the methodology opens the pathway to quantum chemical free energy simulations of Pt-NPs’ temperature-dependent growth and other transformation processes on the titania support.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

No ordinary proteins: Adsorption and molecular orientation of monoclonal antibodies

The interaction of monoclonal antibodies (mAbs) with air/water interfaces plays a crucial role in their overall stability in solution. We aim to understand this behavior using pendant bubble measurements to track the dynamic tension reduction and x-ray reflectivity to obtain the electron density profiles (EDPs) at the surface. Native immunoglobulin G mAb is a rigid molecule with a flat, “Y” shape, and simulated EDPs are obtained by rotating a homology construct at the surface. Comparing simulations with experimental EDPs, we obtain surface orientation probability maps showing mAbs transition from flat-on Y-shape configurations to side-on or end-on configurations with increasing concentration. The modeling also shows the presence of β sheets at the surface. Overall, the experiments and the homology modeling elucidate the orientational phase space during different stages of adsorption of mAbs at the air/water interface. These finding will help define new strategies for the manufacture and storage of antibody-based therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗