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DOE OSTI2023

High Performance Pd/4H-SiC Epitaxial Schottky Barrier Radiation Detectors for Harsh Environment Applications

Although many refractory metals have been investigated as the choice of contact metal in 4H-SiC devices, palladium (Pd) as a Schottky barrier contact for 4H-SiC radiation detectors for harsh environment applications has not been investigated adequately. Pd is a refractory metal with high material weight-to-thickness ratio and a work function as high as nickel, one of the conventional metal contacts for high performing 4H-SiC Schottky barrier detectors (SBDs). In this article, Pd/4H-SiC epitaxial SBDs have been demonstrated for the first time as a superior self-biased (0 V applied bias) radiation detector when compared to benchmark Ni/4H-SiC SBDs. The Pd/4H-SiC SBD radiation detectors showed a very high energy resolution of 1.9% and 0.49% under self- and optimized bias, respectively, for 5486 keV alpha particles. The SBDs demonstrated a built-in voltage (V bi ) of 2.03 V and a hole diffusion length (L d ) of 30.8 µm. Such high V bi and L d led to an excellent charge collection efficiency of 76% in the self-biased mode. Capacitance mode deep level transient spectroscopy (DLTS) results revealed that the “lifetime-killer” Z 1/2 trap centers were present in the 4H-SiC epilayer. Another deep level trap was located at 1.09 eV below the conduction band minimum and resembles the EH5 trap with a concentration of 1.98 × 10 11 cm –3 and capture cross-section 1.7 × 10 –17 cm –2 ; however, the detector performance was found to be limited by charge trapping in the Z 1/2 center. The results presented in this article revealed the unexplored potential of a wide bandgap semiconductor, SiC, as high-efficiency self-biased radiation detectors. Such high performance self-biased radiation detectors are poised to address the longstanding problem of designing self-powered sensor devices for harsh environment applications e.g., advanced nuclear reactors and deep space missions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

MODFLOW6 models used to evaluate potential stresses and hydrologic conditions driving water-level fluctuations in well ER-5-3-2, Frenchman Flat, Southern Nevada

The hydrograph for well ER-5-3-2 in Frenchman Flat, southern Nevada, has previously unexplained water-level fluctuations. Four, three-dimensional, groundwater models (MODFLOW 6) were developed to evaluate potential stresses and hydrologic conditions affecting the well ER-5-3-2 hydrograph. Four model scenarios were developed that simulated: (1) wellbore leakage without recharge, (2) wellbore leakage with recharge, (3) shallow (low transmissivity) and deep (high transmissivity) carbonate rocks, and (4) lateral heterogeneity of carbonate rocks. Input and output files for the four model scenarios are in the model and output directories, respectively. Hydraulic conductivity, specific storage, and wellbore-leakage rates (when simulated) were estimated with parameter estimation (PEST) by minimizing a weighted composite, sum-of-squares objective function. The objective function was informed by measurement and Tikhonov regularization observations. Measurement observations included drawdowns from the constant-rate aquifer test and water-level altitudes measured in well ER-5-3-2 from 2001-2021. Tikhonov regularization informed hydraulic conductivity and specific storage parameters that were insensitive to measurement observations, where homogeneity was the preferred relation. Batch files, executables, and MODFLOW 6, PEST, and post-processing utilities are in the ancillary directory. Supplementary data also are included in the ancillary directory, including site information, high-frequency water-level and aquifer-test data, transmissivity estimates, water-chemistry data, and water-temperature analyses. This USGS data release contains data, analyses, and model files for the simulations and analysis results described in U.S. Geological Survey Scientific Investigations Report (https://doi.org/10.3133/sir20225132).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Insights into the Physical-Chemical Properties of a CO2-Responsive Fracturing Fluid

Here we determine the phase behavior of StimuFrac, a CO2 responsive fracturing fluid, under geothermal wellbore conditions. StimuFrac is an aqueous poly(allylamine) fluid that crosslinks in the presence of CO2. StimuFrac significantly reduces the net pressure required to induce fractures, relative to other fracture fluids, and has potential to reduce water use. However, the phase behavior and equations of state to describe StimuFrac’s phase behavior remain unavailable. Here we determine the density and molar volume of the fluid as a function of geothermal relevant temperatures, pressures, and weight fractions of StimuFrac added. In general, experiments find that StimuFrac’s density decreases as temperature and pressure increase. Using these results, equations of saturated state and phase diagrams for different polymer concentrations are reported. These results are critical inputs for planned numerical simulation efforts.

Pease, Leonard F.↗

DOE OSTI2021

On the Stochastic Stability of Deep Markov Models

Deep Markov models (DMM) are generative models which are scalable and expressive generalization of Markov models for representation, learning, and inference problems. However, the fundamental stochastic stability guarantees of such models have not been thoroughly investigated. In this paper, we present a novel stability analysis method and provide sufficient conditions of DMM's stochastic stability. The proposed stability analysis is based on the contraction of probabilistic maps modeled by deep neural networks. We make connections between the spectral properties of neural network's weights and different types of used activation function on the stability and overall dynamic behavior of DMMs with Gaussian distributions. Based on the theory, we propose a few practical methods for designing constrained DMMs with guaranteed stability. We empirically substantiate our theoretical results via intuitive numerical experiments using the proposed stability constraints.

Drgona, Jan↗

DOE OSTI2024

Polymers depolymerizable by metathesis of a cleavable unit

Novel polymers are depolymerizable by metathesis of a cleavable unit. As an example, a series of linear and crosslinked polyurethanes were prepared that can be selectively depolymerized under mild conditions. Two unique polyols were synthesized bearing unsaturated units in a configuration designed to favor ring-closing metathesis to five- and six-membered cycloalkenes. These polyols were co-polymerized with toluene diisocyanate to generate linear polyurethanes and trifunctional hexamethylene- and diphenylmethane-based isocyanates to generate crosslinked polyurethanes. The polyol design is such that the ring-closing metathesis reaction cleaves the backbone of the polymer chain. Upon exposure to dilute solutions of Grubbs' catalyst under ambient conditions, the polyurethanes were rapidly depolymerized to low molecular weight, soluble products bearing vinyl and cycloalkene functionalities. These functionalities enabled further re-polymerization by traditional strategies for polymerization of double bonds. This general approach can be expanded to develop a range of chemically recyclable condensation polymers that are readily depolymerized by orthogonal metathesis chemistry.

Jones, Brad Howard↗

DOE OSTI2025

Sustainable upcycling of polyethylene waste to compatibilizers and valuable chemicals

Controllable functionalization of polyethylene (PE) waste could generate new polymeric materials that are generally difficult to manufacture sustainably while also addressing the growing plastics waste problem. However, these modifications remain challenging due to the inherent stability of the PE backbone. Non-thermal atmospheric plasma enables molecular activation under mild conditions while utilizing renewable energy but is primarily employed for surface modification, as plasmas do not penetrate the bulk of materials. Herein, controllable bulk oxidative functionalization of PE wax (PEW) and low-density PE (LDPE) of varying molecular weights was achieved, with up to 6 mol% oxygen incorporation, by manipulating melt viscosity. This functionalization was accomplished either through temperature adjustment or by introducing a melt viscosity modifier, removable via simple extraction methods, to reduce LDPE viscosity, enhance diffusion and chain mobility, and enable bulk oxidation. The oxidized LDPE induces compatibilization in blends of poly(lactic acid) (PLA) and LDPE with improved interfacial adhesion and mechanical properties, such as a 70% increase in elongation-at-break values vs. the control. These findings pave the way for catalyst-free upcycling of direct plastics waste and plastics waste-derived products, enabling the creation of high-value products across various markets.

Plastic upcycling↗

DOE OSTI2023

Proper orthogonal descriptors for efficient and accurate interatomic potentials

Here, we present the proper orthogonal descriptors for efficient and accuracy representation of the potential energy surface. The potential energy surface is represented as a many-body expansion of parametrized potentials in which the potentials are functions of atom positions and parameters. The proper orthogonal decomposition is employed to decompose the parametrized potentials into a set of proper orthogonal descriptors (PODs). Because of the rapid convergence of the proper orthogonal decomposition, relevant snapshots can be sampled exhaustively to represent the atomic neighborhood environment accurately with a small number of descriptors. The proper orthogonal descriptors are used to develop interatomic potentials by using a linear expansion of the descriptors and determining the expansion coefficients from a weighted least-squares regression against a density functional theory (DFT) training set. We present a comprehensive evaluation of the POD potentials on previously published DFT data sets comprising Li, Mo, Cu, Ni, Si, Ge, and Ta elements. The data sets represent a diverse pool of metals, transition metals, and semiconductors. The accuracy of the POD potentials are comparable to that of state-of-the-art machine learning potentials such as the spectral neighbor analysis potential (SNAP) and the atomic cluster expansion (ACE).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Computing neutrino cross sections from Euclidian responses

Energy integrated neutrino cross sections are integrals of nuclear responses weighted with kinematic prefactors. We decompose the prefactors into a limited set of functions of energy transfer and show the relevant integrals are the moments of the responses, and integrals weighted with $1/(a+ω)^n$ with $n\leq 2$. These can be directly obtained from the Euclidean response, avoiding the need for inversion of the Laplace transform. As a proof of concept we study the procedure with toy-model responses for the quasielastic peak. We show that the different contributions can be straightforwardly organized in terms of relative importance, and how flux-averaged cross sections can be obtained. Using a realistic model for the response and numerical uncertainty we show that it is feasible to obtain the required integrals from the Euclidean response, with large uncertainties only for the third moment. Due to kinematic restrictions, the integrals contain contributions from the unphysical region for neutrino scattering, coming from high-momentum nucleons. We show that (in the absence of two-body currents) robust corrections for this contamination are obtained from the single-nucleon momentum distribution. These results present an opportunity to compute certain neutrino cross sections with ab-initio methods with controlled uncertainties.

Nikolakopoulos, A. [Washington U., Seattle]↗

DOE OSTI2026

Computing neutrino cross sections from Euclidian responses

Nikolakopoulos, A. [Washington U., Seattle]↗

DOE OSTI2022

Effect of secondary gas-phase reactions (SGR) in pyrolysis of carbon feedstocks for anisotropic carbon materials production – 1: Controlling SGR to modify intermediate coal tar species to improve pitch anisotropy

To meet the increasing demand for graphitizable carbon products, such as needle coke and carbon fiber, more carbon feedstocks capable of forming anisotropy should be utilized. Non-coking coals are widely available but are not typically suitable for producing anisotropic carbons due to lacking proper coal chemistry. This work used secondary gas-phase reactions (SGR) during coal pyrolysis to improve the coal tar chemistry of a non-coking coal for anisotropic carbon production. SGR pyrolysis temperatures and residence times were varied (T = 800–900°C and τ = 0–2.5 s), and analysis of the intermediate coal tar products showed that as these SGR pyrolysis conditions increased, the oxygen and aliphatic concentrations decreased, whereas aromatic contents and molecular weights increased. Without any SGR, microscopy of the thermally-treated coal tar pitch product revealed that the coal tar pitch was isotropic; however, upon using increased SGR pyrolysis conditions, the resulting coal tar pitch samples substantially increased in the percentage and quality of anisotropy formation. Further, the products' analyses show clear trends of modified chemical properties in the intermediate coal tar and improved anisotropy results. Thus, the results presented in this work show that by controlling the SGR during pyrolysis of a non-coking coal, this approach can modify the coal tar chemistry towards a precursor more suitable for quality anisotropic carbon material production.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2026

Valence-free open nanoparticle superlattices

A cornerstone of advanced materials design is establishing a framework for assembling nanoparticle superstructures with tailored symmetries. A longstanding challenge has been assembling diamond-like superstructures for photonic devices. Traditionally, such open superstructures require functionalized nanoparticles with directional or anisotropic interactions, reminiscent of valence bonding in a diamond. Here, we present a robust strategy for assembling valence-free nanoparticles into a broad array of cubic superstructures. By grafting nanoparticles with oppositely charged, end-functionalized water-soluble polymers of adjustable molecular weight, we gain control over electrostatic interactions and conformational constraints. This unified approach yields lattices analogous to rock salt, CsCl, zinc-blende, diamond, and the rare simple cubic phase, with tunable lattice constants. Theoretical models and simulations elucidate the underlying interactions, providing a framework for engineering valence-free nanoparticle superlattices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The developments in modifying functionality of lignin and its application in biocomposites

With the advancement of sustainable material innovations, renewable natural biopolymers are gradually replacing traditional metal and petroleum-based synthetic materials due to their environmental friendliness, biodegradability, and economic advantages. Lignin, the second most abundant natural aromatic polymer in the plant kingdom, has emerged as a key candidate raw material for the development of green polymer systems because of its unique phenylpropane unit network structure, high carbon content, and rich functional group characteristics. However, challenges such as the inherent structural complexity, chemical inertness, and uneven molecular weight distribution of lignin limit its direct application. By employing modification strategies such as chemical functionalization and physical regulation, researchers can precisely control its reactivity, thermal stability, and interfacial compatibility, enabling the preparation of high-performance lignin-based functional composites. Here, this paper systematically reviews the principles and methodological advancements in lignin's multi-dimensional modification technology. It analyzes the mechanisms by which various chemical and physical modification techniques enhance the mechanical properties, functional responsiveness, and environmental adaptability of materials, and discusses innovative applications in fields such as intelligent packaging, biomedical materials, and energy storage devices. Furthermore, this review addresses the key challenges encountered in the high-value transformation of lignin, with the aim of offering a theoretical framework and technical pathway for the transformative development of lignin from agricultural and forestry by-products to functional material platforms.

Functional composites↗

DOE OSTI2020

Effects of cluster expansion on the locations of phase transition boundary as a first step to quantify uncertainty in first principles statistical mechanics framework

Predicting phase diagrams from first principle calculations eliminates the need of tedious experimental trials and errors. Fully automating first principle phase diagram calculations without any sort of human intervention has been a long daunting task and troubling scientific communities for decades. This grand problem remains not fully resolved, largely due to the vastly high-dimensional parameter space associated with density functional theory, cluster expansion, lattice Monte Carlo, and the substantial uncertainty propagating through a set of complex simulations. As a first step to tackle this grand problem, we reported a first demonstration of how sensitive phase boundary locations can be to various cluster expansion fittings and input DFT training data. To the best knowledge of the authors, this study reported the first ever attempt to quantify uncertainty in first principles statistical mechanics framework. In addition, a semi-automated phase transition detection algorithm has been devised in this paper to deal with the associated statistical errors and uncertainties from Monte Carlo method and its predecessor DFT calculations and cluster expansions. This algorithm has been applied in a classical cluster expansion Mg-Cd binary alloy system to detect phase transitions at various locations of phase diagram using different cluster expansions to demonstrate its predictive power and quantify uncertainties. The results suggested that using Chebyshev basis function shifted the transition locations toward the dilute solid solution phase and expanded the phase stability of concentrated ordered phases to wider composition range. The addition of perturbed defect configurations into training data set lowered the order-disorder transition temperature to be away from true transition temperature, suggesting the transition nature is indeed configurational disorder dominated rather than defect assisted. Finally, we found that the weighting has negligible effect on the transition locations, except for the case of using Chebyshev basis function to fit all non-weighted configurations that can be susceptible to Monte Carlo sampling hysteresis.

36 MATERIALS SCIENCE↗

DOE OSTI2020

3D Hybrid Nanofiber Aerogels Combining with Nanoparticles Made of a Biocleavable and Targeting Polycation and MiR‐26a for Bone Repair

Abstract The healing of large bone defects represents a clinical challenge, often requiring some form of grafting. 3D nanofiber aerogels could be a promising bone graft due to their biomimetic morphology and controlled porous structures and composition. miR‐26a has been reported to induce the differentiation of bone marrow‐derived mesenchymal stem cells (BMSCs) and facilitate bone formation. Introducing miR‐26a with a suitable polymeric vector targeting BMSCs could improve and enhance the functions of 3D nanofiber aerogels for bone regeneration. Herein, the comb‐shaped polycation (HA–SS–PGEA) is first developed, carrying a targeting component, biocleavable groups, and short ethanolamine (EA)‐decorated poly(glycidyl methacrylate) (PGMA) (abbreviated as PGEA) arms as miR‐26a delivery vector. Thereafter, the cytotoxicity and transfection efficiency of this polycation and cellular response to miR‐26a‐incorporated nanoparticles (NPs) are assessed in vitro. HA–SS–PGEA exhibits a stronger ability to transport miR‐26a and exert its functions than the gold standard polyethyleneimine (PEI) and low‐molecular‐weight linear PGEA. The efficacy of HA–SS–PGEA/miR‐26a NPs loaded 3D hybrid nanofiber aerogels showing a positive effect on the cranial bone defect healing is finally examined. Together, the combination of 3D nanofiber aerogels and functional NPs consisting of a biodegradable and targeting polycation and therapeutic miRNA could be a promising approach for bone regeneration.

Li, Ruiquan↗

DOE OSTI2022

Testing the Cosmological Principle: Astrometric Limits on Systemic Motion of Quasars at Different Cosmological Epochs

A sample of 60,410 bona fide optical quasars with astrometric proper motions in Gaia Early Data Release 3 and spectroscopic redshifts above 0.5 in an oval 8400 square degree area of the sky is constructed. Using orthogonal Zernike functions of polar coordinates, the proper motion fields are fitted in a weighted least-squares adjustment of the entire sample and of six equal bins of sorted redshifts. The overall fit with 37 Zernike functions reveals a statistically significant pattern, which is likely to be of instrumental origin. The main feature of this pattern is a chain of peaks and dips mostly in the R.A. component with an amplitude of 25 μ as yr -1 . This field is subtracted from each of the six analogous fits for quasars grouped by redshifts covering the range 0.5 through 7.03, with median values of 0.72, 1.00, 1.25, 1.52, 1.83, 2.34. The resulting residual patterns are noisier, with formal uncertainties up to 8 μ as yr -1 in the central part of the area. We detect a single high-confidence Zernike term for the R.A. proper motion components of quasars with redshifts around 1.52 representing a general gradient of 30 μ as yr -1 over 150° on the sky. We do not find any small- or medium-scale systemic variations of the residual proper motion field as functions of redshift above the 2.5 σ significance level.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes

In this work, we demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular orbitals are used for each individual excited state. This approach also avoids the weighting choices required by state-averaging and dynamic weighting and obviates their need for expensive wave function response calculations when relaxing excited-state geometries. Although multistate approaches are of course preferred near conical intersections, other features of excited-state potential energy surfaces can benefit significantly from our single-state approach. In three different systems, including a double bond dissociation, a biologically relevant amino hydrogen dissociation, and an amino-to-ring intramolecular charge transfer, we show that state-specific orbitals offer qualitative improvements over the state-averaged status quo.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Critical Role of the Interfacial Layer in Associating Polymers with Microphase Separation

Polymers with dynamic (transient) bonds, often called associating polymers, have been attracting significant attention in recent years due to their unique viscoelastic properties, self-healing ability, and recyclability. Nevertheless, understanding the mechanisms and the factors controlling their macroscopic properties remains limited due to the higher complexity introduced by the dynamic bonds. Here in this study, small-angle X-ray scattering (SAXS), broadband dielectric spectroscopy (BDS), and rheology were applied to unravel the structure and dynamics of telechelic associating polymers with different molecular weights. SAXS measurements revealed phase separation of the functional end groups with an average cluster size of ~2–3 nm and the distance between clusters controlled by the chain length. Borrowing the interfacial layer model analysis of BDS data from the polymer nanocomposite field, we demonstrated the presence of an interfacial polymer layer with a thickness of ~0.7–0.9 nm surrounding these clusters. Rheological measurements showed quantitatively that the presence of the interfacial layer significantly alters the viscoelastic behavior of these materials, indicating the crucial role of the interfacial layer in defining the macroscopic mechanical properties of the studied telechelic materials. The presented results emphasize that phase separation of the functional groups in associating polymers leads to very significant changes of the viscoelastic properties, opening a promising avenue in the design of novel functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48

Despite the advances in β-lactamase inhibitor development, limited options exist for the class D carbapenemase known as OXA-48. OXA-48 is one of the most prevalent carbapenemases in carbapenem-resistant Enterobacteriaceae infections and is not susceptible to most available β-lactamase inhibitors. Here, we screened various low-molecular-weight compounds (fragments) against OXA-48 to identify functional scaffolds for inhibitor development. Several biphenyl-, naphthalene-, fluorene-, anthraquinone-, and azobenzene-based compounds were found to inhibit OXA-48 with low micromolar potency despite their small size. Co-crystal structures of OXA-48 with several of these compounds revealed key interactions with the carboxylate-binding pocket, Arg214, and various hydrophobic residues of β-lactamase that can be exploited in future inhibitor development. A number of the low-micromolar-potency inhibitors, across different scaffolds, synergize with ampicillin to kill Escherichia coli expressing OXA-48, albeit at high concentrations of the respective inhibitors. Additionally, several compounds demonstrated micromolar potency toward the OXA-24 and OXA-58 class D carbapenemases that are prevalent in Acinetobacter baumannii . In conclusion, this work provides foundational information on a variety of chemical scaffolds that can guide the design of effective OXA-48 inhibitors that maintain efficacy as well as potency toward other major class D carbapenemases.

60 APPLIED LIFE SCIENCES↗