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At least 289 records · Page 16

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DOE OSTI2021

Single-Molecule Kinetics of Styrene Hydrogenation on Silica-Supported Vanadium: The Role of Disorder for Single-Atom Catalysts

We report a theoretical approach for the study of supported atom catalysis is developed based on recent advances in the study of single-molecule kinetics. This view is particularly useful in exhibiting the role of disorder in single-atom and single-site catalysts on amorphous supports. The distribution of passage times (or waiting times) through a complex catalytic network originating from a set of coupled active sites is described by a probability distribution function (PDF), f(t), that reflects the local environment of the reaction center. An efficient algorithm is developed based on the linear algebra of the Markov transition matrix that produces f(t) or its moments. The kinetics of the hydrogenation reaction of styrene on an organovanadium(III) catalyst supported on amorphous silica is studied. A kinetic model consisting of three intertwined catalytic cycles emanating from three chemically distinct active sites is proposed to describe the chemistry. Density functional theory (DFT) calculations are employed to determine the free energy barriers of the reactions, which are used to construct the rate coefficient matrix. The disorder induced by the amorphous support material is divided into a low-dimensional short-range component reflecting the covalent structures near the reaction center and a weaker long-range component modeling the bulk randomness. The results are computed and analyzed for a wide range of concentration values and disorder scenarios. The unusual structure in the f(t) PDF is found to occur for certain cases that reveal the contribution of multiple catalytic pathways acting in concert.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Calculation of Nuclear Reactor Cooling Tower Performance With Limited Data Streams

Monitoring of cooling tower performance in a nuclear reactor facility is necessary to ensure safe operation; however, instrumentation for measuring performance characteristics can be difficult to install and may malfunction or break down over long duration experiments. This paper describes employing a thermodynamic approach to quantify cooling tower performance, the Merkel model, which requires only five parameters, namely, inlet water temperature, outlet water temperature, liquid mass flowrate, gas mass flowrate, and wet bulb temperature. Using this model, a general method to determine cooling tower operation for a nuclear reactor was developed in situations when neither the outlet water temperature nor gas mass flowrate are available, the former being a critical piece of information to bound the Merkel integral. Furthermore, when multiple cooling tower cells are used in parallel (as would be in the case of large-scale cooling operations), only the average outlet temperature of the cooling system is used as feedback for fan speed control, increasing the difficulty of obtaining the outlet water temperature for each cell. To address these shortcomings, this paper describes a method to obtain individual cell outlet water temperatures for mechanical forced-air cooling towers via parametric analysis and optimization. In this method, the outlet water temperature for an individual cooling tower cell is acquired as a function of the liquid-to-gas ratio (L/G). Leveraging the tight tolerance on the average outlet water temperature, an error function is generated to describe the deviation of the parameterized L/G to the highly controlled average outlet temperature. The method was able to determine the gas flowrate at rated conditions to be within 3.9% from that obtained from the manufacturer’s specification, while the average error for the four individual cooling cell outlet water temperatures were 1.6 °C, -0.5 °C, -1.0 °C, and 0.3 °C.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

MIQS v0.6

In this research, we propose a novel Metadata Indexing and Querying for Self-describing formats (MIQS), which removes the external DBMS and utilizes in-memory index to achieve efficient metadata searching. MIQS follows the self-contained data management paradigm and provides portable and schema-free metadata indexing and querying functionalities for self-describing file formats. We have evaluated MIQS with the state-of-the-art MongoDB-based metadata indexing solution. MIQS achieved up to 99% time reduction in index construction and up to 172,000X search performance improvement with up to 75% reduction in memory footprint.

Byna, Suren↗

DOE OSTI2020

MIQS v0.6

Byna, Suren↗

DOE OSTI2022

Isotope effects on the structural transformation and relaxation of deeply supercooled water

Herein, we have examined the structure of supercooled liquid D 2 O as a function of temperature between 185 and 255 K using pulsed laser heating to rapidly heat and cool the sample on a nanosecond timescale. The liquid structure can be represented as a linear combination of two structural motifs, with a transition between them described by a logistic function centered at 218 K with a width of 10 K. The relaxation to a metastable state, which occurred prior to crystallization, exhibited nonexponential kinetics with a rate that was dependent on the initial structural configuration. When the temperature is scaled by the temperature of maximum density, which is an isostructural point of the isotopologues, the structural transition and the non-equilibrium relaxation kinetics of D 2 O agree remarkably well with those for H 2 O.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Low-Activity Waste Melter Process (LMP) System Design Description (Rev. 4)

This system design description (SDD) defines the technical, functional, and performance requirements of the low-activity waste (LAW) melter process system (LMP). This document details the waste treatment requirements, environmental compliance requirements, and authorization basis requirements of the LMP system as they are currently known and understood. This SDD describes the process and functional design requirements of the LMP, including the following: 1) Services and utility requirements, operating materials and supplies, and other external interfaces; 2) Operations limits and design bases; 3) Other criteria and requirements pertinent to the design of the LMP system; 4) Boundaries, system interfaces, and functional description of the LMP system. The LMP system is composed of two LAW melters of the same design with the contingency to add the third. Also included in the LMP system are the pour spouts, which are positioned under the melter discharge chambers of each melter, and the container level detectors. The boundaries, system interfaces, and functional description of the LMP system are provided in Section 2.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Holomorphic waves of black hole microstructure

We obtain the largest families constructed to date of $$ \frac{1}{8} $$ 1 8 -BPS solutions of type IIB supergravity. They have the same charges and mass as supersymmetric D1-D5-P black holes, but they cap off smoothly with no horizon. Their construction relies on the structure of superstratum states, but allows the momentum wave to have an arbitrary shape. Each family is based on an arbitrary holomorphic function of one variable. More broadly, we show that the most general solution is described by two arbitrary holomorphic functions of three variables. After exhibiting several new families of such “holomorphic superstrata,” we reformulate the BPS backgrounds and equations in holomorphic form and show how this simplifies their structure. The holomorphic formulation is thus both a fundamental part of superstrata as well as an effective tool for their construction. In addition, we demonstrate that holomorphy provides a powerful tool in establishing the smoothness of our solutions without constraining the underlying functions. We also exhibit new families of solutions in which the momentum waves of the superstrata are highly localized at infinity but diffuse and spread into the infra-red limit in the core of the superstratum. Our work also leads to some results that can be tested within the dual CFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Impact of shell structure on the fusion of neutron-rich mid-mass nuclei

The influence of shell effects on fusion of mid-mass nuclei is explored using isotopic chains of K and Ar ions on an oxygen target. Comparison of the reduced excitation functions reveals that the fusion cross section for the open neutron-shell projectile nuclei 41 K and 45 K is systematically larger than for the closed neutron-shell projectiles 39 K and 47 K. Furthermore, the São Paulo fusion model using matter densities from systematics fails to describe the measured excitation functions. Use of more realistic densities from a Dirac-Hartree-Bogoliubov (DHB) approach performs significantly better though it still overpredicts the closed-shell nuclei.

39 ≤ A ≤ 58↗

DOE OSTI2025

Statistical evaluation of microscale stress conditions leading to void nucleation in the weak shock regime

Here, we investigate the heterogeneity of the stress state driven by anisotropic deformation response at the single crystal level through five statistical volume element (SVE) calculations of polycrystalline BCC tantalum. This work focuses on grain boundaries as a prominent material defect type prone to void nucleation based upon experimental observations of predominantly intergranular void nucleation in this material. The SVEs are constructed to be statistically representative of larger volumes of material and are meshed such that mean and standard deviation of grain size and orientation information is reconstructed. The computational meshes feature hexahedral (brick) elements and smooth conformal grain boundaries where significant stress concentration is known to occur, a tail effect of interest in the extreme events process of dynamic ductile damage. An existing micromechanical crystallographic plasticity model shown to capture the single crystal behavior of BCC tantalum well is used to perform the polycrystal calculations. The model includes representation of the non-Schmid effect of non-planar screw dislocation kinetics in tantalum. A three-dimensional stress state time profile predicted by damage modeling of a flyer plate impact experiment is applied as boundary conditions to each SVE. Resulting grain boundary stress state statistics are strongly non-Gaussian. Significant structural evolution is observed within the compressive hold before unloading into tension in the stress profile. Strong angular dependence of grain boundary traction magnitude with shock direction is observed. Non-Schmid effects continue to suggest their influence on propensity of microstructural defect types to nucleate voids. A general void nucleation criterion is proposed using probability theory. The general framework is specified to polycrystalline BCC tantalum in the weak shock regime to include the SVE calculations and literature molecular dynamics calculations of grain boundary void nucleation strength. Probability density functions (PDFs) are used to describe the interaction between the local stress state heterogeneity and the distributed grain boundary void nucleation strength state. A causation entropy maximization procedure removes the requirement for ad hoc selection of a PDF functional form and provides a rigorous procedure for data-based PDF determination. The resulting physically informed PDF describes the spatial appearance frequency of nucleated voids as a function of applied macroscale pressure. Lower length scale physics are thus packaged in a precise and computationally efficient way to provide computational plasticity insight to macroscale dynamic ductile damage models.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation

We present ab initio calculations of electron capture and release coefficients as a function of temperature for Tl dopants in the widely used scintillator NaI, which is a soft ionic crystal. The modelled capture and release events occur by transitions mediated by multiple phonon absorption and emission between states with significantly different local geometries around the trapping site. We demonstrate that such transitions are not well-described by the normal harmonic approximation to the nuclear dynamics. We avoid the harmonic approximation by numerically solving the vibrational Schrödinger equation for the motion along/of a single effective phonon coordinate. The localized trapped state is not correctly described by semilocal density functionals, so we employ a hybrid functional tuned to reproduce the band gap and lattice constant of the host material. Our calculations, which combine plane-wave and cluster electronic structure methods in a novel way, are in reasonable agreement with available experimental data for detrapping and predict an unusual temperature dependence for trapping rates.

Prange, Micah P.↗

DOE OSTI2025

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗

DOE OSTI2021

The novel anti-CRISPR AcrIIA22 relieves DNA torsion in target plasmids and impairs SpyCas9 activity

To overcome CRISPR-Cas defense systems, many phages and mobile genetic elements (MGEs) encode CRISPR-Cas inhibitors called anti-CRISPRs (Acrs). Nearly all characterized Acrs directly bind Cas proteins to inactivate CRISPR immunity. Here, using functional metagenomic selection, we describe AcrIIA22, an unconventional Acr found in hypervariable genomic regions of clostridial bacteria and their prophages from human gut microbiomes. AcrIIA22 does not bind strongly to SpyCas9 but nonetheless potently inhibits its activity against plasmids. To gain insight into its mechanism, we obtained an X-ray crystal structure of AcrIIA22, which revealed homology to PC4-like nucleic acid–binding proteins. Based on mutational analyses and functional assays, we deduced that acrIIA22 encodes a DNA nickase that relieves torsional stress in supercoiled plasmids. This may render them less susceptible to SpyCas9, which uses free energy from negative supercoils to form stable R-loops. Modifying DNA topology may provide an additional route to CRISPR-Cas resistance in phages and MGEs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

A functional map of HIV-host interactions in primary human T cells

Human Immunodeficiency Virus (HIV) relies on host molecular machinery for replication. Systematic attempts to genetically or biochemically define these host factors have yielded hundreds of candidates, but few have been functionally validated in primary cells. Here, we target 426 genes previously implicated in the HIV lifecycle through protein interaction studies for CRISPR-Cas9-mediated knock-out in primary human CD4+ T cells in order to systematically assess their functional roles in HIV replication. We achieve efficient knockout (>50% of alleles) in 364 of the targeted genes and identify 86 candidate host factors that alter HIV infection. 47 of these factors validate by multiplex gene editing in independent donors, including 23 factors with restrictive activity. Both gene editing efficiencies and HIV-1 phenotypes are highly concordant among independent donors. Importantly, over half of these factors have not been previously described to play a functional role in HIV replication, providing numerous novel avenues for understanding HIV biology. These data further suggest that host-pathogen protein-protein interaction datasets offer an enriched source of candidates for functional host factor discovery and provide an improved understanding of the mechanics of HIV replication in primary T cells.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

N -Terminal Octylated Peptoid Hydrogels as 3D-Printable Cell Scaffolds and Proteolytically Robust Cargo Depots

Supramolecular hydrogels that mimic the extracellular matrix (ECM) represent promising materials for tissue engineering and drug delivery. However, conventional hydrogels formed via the self-assembly of natural or synthetic building blocks often face a trade-off between biological functionality and biochemical stability, limiting their utility in long-term or protease-rich environments. Peptoids, a class of peptide-inspired, sequence-defined polymers, offer a compelling alternative due to their exceptional proteolytic resistance and bioactivity. Despite this potential, the development of supramolecular peptoid hydrogels has been hindered by the absence of backbone hydrogen bond donors, which limits long-range ordering necessary for efficient hydrogel formation. This work describes a short peptoid functionalized at the N-terminus with an octyl chain that readily self-assembles into hydrogels. Hydrophobic interactions among pendant octyl groups promote directional peptoid packing into highly ordered nanosheets, which interconnect to form a porous hydrogel network. These hydrogels exhibit tunable viscoelasticity, shear-thinning, and self-healing properties, enabling their use as inks for extrusion-based 3D printing. They support NIH-3T3 fibroblast adhesion, spreading, and proliferation, maintaining greater than 95% cell viability over 4 days. Moreover, the hydrogels retain their macroscopic integrity under protease-rich conditions, enabling sustained cargo release and uniform cellular uptake. Together, this study demonstrates a class of supramolecular peptoid hydrogelators that integrate biocompatibility, 3D printability, and proteolytic stability, providing a versatile platform for ECMmimetic scaffolds in regenerative medicine and long-term therapeutic delivery.

cargo delivery↗

DOE OSTI2021

Landmark-embedded Gaussian process with applications for functional data modeling

In practice, we often need to infer the value of a target variable from functional observation data. A challenge in this task is that the relationship between the functional data and the target variable is very complex: the target variable not only influences the shape but also the location of the functional data. In addition, due to the uncertainties in the environment, the relationship is probabilistic, that is, for a given fixed target variable value, we still see variations in the shape and location of the functional data. To address this challenge, we present a landmark-embedded Gaussian process model that describes the relationship between the functional data and the target variable. A unique feature of the model is that landmark information is embedded in the Gaussian process model so that both the shape and location information of the functional data are considered simultaneously in a unified manner. Gibbs-Metropolis-Hasting algorithm is used for model parameters estimation and target variable inference. The performance of the proposed framework is evaluated by extensive numerical studies and a case study of nano-sensor calibration.

42 ENGINEERING↗

DOE OSTI2022

The first crystal structure of a xylobiose-bound xylobiohydrolase with high functional specificity from the bacterial glycoside hydrolase family 30, subfamily 10

Xylobiose is a prebiotic sugar that has applications in functional foods. This report describes the first X-ray crystallographic structure models of apo and xylobiose-bound forms of a xylobiohydrolase (XBH) from Acetivibrio clariflavus. This xylan-active enzyme, a member of the recently described glycoside hydrolase family 30 (GH30), subfamily 10, phylogenetic clade has been shown to strictly release xylobiose as its primary hydrolysis product. Inspection of the apo structure reveals a glycone region X-2-binding slot. When X-2 binds, the non-reducing xylose in the -2 subsite is highly coordinated with numerous hydrogen bond contacts while contacts in the -1 subsite mostly reflect interactions typical for GH30 and enzymes in clan A of the carbohydrate-active enzymes database (CAZy). This structure provides an explanation for the high functional specificity of this new bacterial GH30 XBH subfamily.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Phenomenology of Spectral Functions in Disordered Spin Chains at Infinite Temperature

Studies of disordered spin chains have recently experienced a renewed interest, inspired by the question to which extent the exact numerical calculations comply with the existence of a many-body localization phase transition. For the paradigmatic random field Heisenberg spin chains, many intriguing features were observed when the disorder is considerable compared to the spin interaction strength. Here, we introduce a phenomenological theory that may explain some of those features. The theory is based on the proximity to the noninteracting limit, in which the system is an Anderson insulator. Taking the spin imbalance as an exemplary observable, we demonstrate that the proximity to the local integrals of motion of the Anderson insulator determines the dynamics of the observable at infinite temperature. In finite interacting systems our theory quantitatively describes its integrated spectral function for a wide range of disorders.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIE) that limit their predictive power. Herein we describe the effects of removing SIE from the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (GGA) using the Fermi-Lowdin Orbital Self-Interaction Correction (FLOSIC) method. FLOSIC is a size-extensive implementation of the Perdew-Zunger self-interaction correction (PZ-SIC) formalism. We find that FLOSIC-SCAN calculations require careful treatment of numerical details and describe an integration grid that yields reliable accuracy with this approach. We investigate the performance of FLOSIC-SCAN for predicting a wide array of properties and find that it provides better results than FLOSIC-LDA and FLOSIC-PBE in nearly all cases. Furthermore, it gives better predictions than SCAN for orbital energies and dissociation energies where self-interaction effects are known to be important, but total energies and atomization energies are made worse. For these properties, we also investigate the use of the self-consistent FLOSIC-SCAN density in the SCAN functional and find that this DFA@FLOSIC-DFA approach yields improved results compared to pure, self-consistent SCAN calculations. Thus FLOSIC-SCAN provides improved results over the parent SCAN functional in cases where SIEs are dominant, and even when they are not, if the SCAN@FLOSIC-SCAN method is used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗