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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Surface tension models for a multi-material ALE code with AMR

A number of surface tension models have been implemented in a 3D multi-physics multi-material code, ALE–AMR, which combines Arbitrary Lagrangian Eulerian (ALE) hydrodynamics with Adaptive Mesh Refinement (AMR). ALE–AMR is unique in its ability to model hot radiating plasmas, cold fragmenting solids, and most recently, the deformation of molten material. The surface tension models implemented include a diffuse interface approach with special numerical techniques to remove parasitic flow and a height function approach in conjunction with a volume-fraction interface reconstruction package. These surface tension models are benchmarked with a variety of test problems. In conclusion, based on the results, the height function approach using volume fractions was chosen to simulate droplet dynamics associated with extreme ultraviolet (EUV) lithography.

42 ENGINEERING↗
DOE OSTI2020

Deconstructing the Nuclear Supply Chain Cyber-Attack Surface

The nuclear supply chain cyber-attack surface is a large, complex network of interconnected stakeholders and activities. The global economy has widened and deepened the supply chain resulting in larger numbers of geographically dispersed locations and increased difficulty ensuring the authenticity and security of digital assets. Although the nuclear industry has made significant strides in securing facilities from cyber-attacks, the supply chain remains vulnerable. This paper provides further details on each of the elements in the Digital I&C System Supply Chain Cyber-Attack Surface, including supply chain lifecycle activities, key stakeholders, touchpoints, and attack types. Deconstructing this attack surface provides insights into supply chain threats, vulnerabilities, and consequences. These insights will lead to improvements in cybersecurity supply chain risk analysis, development of new cybersecurity supply chain processes and tools, and enhancement of overall supply chain resilience.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Multi‐Scale Model‐Informed Deep Learning for Plasma‐Nanoparticle Interaction

The Overarching Goal of this proposed research is to understand and quantitively determine the interactions between non-thermal plasma (hot electrons, reactive radicals, vibrationally excited species) and surface reactions on influencing the activity and selectivity of the desired reactions via developing multi-scale model informed deep learning algorithm. Investigating non-thermal plasma-surface interaction is feasible due to the low bulk temperature in the discharge region. To investigate the role of plasma-nanoparticle interaction on enhancing the reaction kinetics, we will focus on ammonia cracking to generate clean hydrogen over earth-abundant, non-critical metallic nanoparticles, which is of great significance for decarbonization. We hypothesize that (1) reactive radicals interacting with surface reaction species via Eley–Rideal mechanism will significantly lower the energetics of the potential rate-limiting step of nitrogen formation; (2) the surface will be charged heterogeneously under non-thermal plasma conditions and the charged site will lower the energetics of ammonia cracking through Langmuir– Hinshelwood mechanism; (3) vibrationally excited ammonia will further promote the initial N-H bond cleavage. To access the hypothesis, we will (1) reveal the surface charge effects on tunning the reaction energetics via interpretable, physics-informed deep learning accelerated density functional theory (DFT) calculations; (2) determine the reactive radicals interacting with surface reaction species on tuning the reaction energetics via DFT; (3) reveal the surface charge effects on tunning the reaction energetics via DFT and deep learning models, (4) quantify how vibrationally excited species, reactive radicals, and surface charging effects on enhancing the catalysis via developing DFT-based microkinetic modeling (MKM) and active learning. Deep and active learning of plasma-nanoparticle interactions effects on enhancing ammonia cracking to generate hydrogen represents a new paradigm for designing high performance plasma materials. The fundamental science of how plasma-nanoparticle interactions will change the plasma kinetics and will improve the energy efficiency for decarbonization and sustainability. The interpretable and physics-informed machine learning model will accelerate low temperature plasma chemistry and material discovery with physics rules and model interpretation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Enhanced anomalous photo-absorption from TiO{sub 2} nanostructures

Two dimensional nanostructures have been created on the rutile TiO{sub 2} (110) surfaces via ion irradiation technique. Enhanced anomalous photo- absorption response is displayed, where nanostructures of 15 nm diameter with 0.5 nm height, and not the smaller nanostructures with larger surface area, delineate highest absorbance. Comprehensive investigations of oxygen vacancy states, on ion- irradiated surfaces, display a remarkable result that the number of vacancies saturates for higher fluences. A competition between the number of vacancy sites on the nanostructure in conjunction with its size is responsible for the observed anomalous photo-absorption.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Differential geometry-based solvation and electrolyte transport models for biomolecular modeling: a review

This chapter reviews the differential geometry-based solvation and electrolyte transport for biomolecular solvation that have been developed over the past decade. A key component of these methods is the differential geometry of surfaces theory, as applied to the solvent-solute boundary. In these approaches, the solvent-solute boundary is determined by a variational principle that determines the major physical observables of interest, for example, biomolecular surface area, enclosed volume, electrostatic potential, ion density, electron density, etc. Recently, differential geometry theory has been used to define the surfaces that separate the microscopic (solute) domains for biomolecules from the macroscopic (solvent) domains. In these approaches, the microscopic domains are modeled with atomistic or quantum mechanical descriptions, while continuum mechanics models (including fluid mechanics, elastic mechanics, and continuum electrostatics) are applied to the macroscopic domains. This multiphysics description is integrated through an energy functional formalism and the resulting Euler-Lagrange equation is employed to derive a variety of governing partial differential equations for different solvation and transport processes; e.g., the Laplace-Beltrami equation for the solvent-solute interface, Poisson or Poisson-Boltzmann equations for electrostatic potentials, the Nernst-Planck equation for ion densities, and the Kohn-Sham equation for solute electron density. Extensive validation of these models has been carried out over hundreds of molecules, including proteins and ion channels, and the experimental data have been compared in terms of solvation energies, voltage-current curves, and density distributions. We also propose a new quantum model for electrolyte transport.

chemistry↗
DOE OSTI2020

Dynamic Ligand Surface Chemistry of Excited PbS Quantum Dots

The ligand shell around colloidal quantum dots mediates the electron and energy transfer processes that underpin their use in optoelectronic and photocatalytic applications. In this work, we show that the surface chemistry of carboxylate anchoring groups of oleate ligands passivating PbS quantum dots undergoes significant changes when the quantum dots are excited to their excitonic states. Additionally, we directly probe the changes of surface chemistry using time-resolved mid-infrared spectroscopy that records the evolution of the vibrational frequencies of carboxylate groups following excitation of the electronic states. The data reveal a reduction of the Pb-O coordination of carboxylate anchoring groups to lead atoms at the quantum dot surfaces. The dynamic surface chemistry of the ligands may increase their surface mobility in the excited state and enhance the ability of molecular species to penetrate the ligand shell to undergo energy and charge transfer processes that depend sensitively on distance.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Device and method for enhanced collection and assay of chemicals with high surface area ceramic

A method and device for enhanced capture of target analytes is disclosed. This invention relates to collection of chemicals for separations and analysis. More specifically, this invention relates to a solid phase microextraction (SPME) device having better capability for chemical collection and analysis. This includes better physical stability, capacity for chemical collection, flexible surface chemistry and high affinity for target analyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Change of texture, microdeformation and hardness in surface layer of TiNi alloy depending on the number of pulses of electron beam effects

This work comprises a study of the influence of the pulse number of low-energy high-current electron beam (LEHCEB) exposure on the value and character of distribution of residual elastic stresses, texturing effects and the relationship between structural-phase states and physical and mechanical properties of the modified surface layers of TiNi alloy. LEHCEB processing of the surface of TiNi samples was carried out using a RITM-SP [3] installation. Energy density of electron beam was constant at E{sub s} = 3.9 ± 0.5 J/cm{sup 2}; pulse duration was 2.8 ± 0.3 μs. The number of pulses in the series was changeable, (n = 2–128). It was shown that as the result of multiple LEHCEB processing of TiNi samples, hierarchically organized multilayer structure is formed in the surface layer. The residual stress field of planar type is formed in the modified surface layer as following: in the direction of the normal to the surface the strain component ε{sub ⊥} < 0 (compressing strain), and in a direction parallel to the surface, the strain component ε{sub ||} > 0 (tensile deformation). Texturing effects and the level of residual stresses after LEHCEB processing of TiNi samples with equal energy density of electron beam (∼3.8 J/cm{sup 2}) depend on the number of pulses and increase with the rise of n > 10.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Modeling the surface temperature of earth-like planets

We introduce a novel Earth-like planet surface temperature model (ESTM) for habitability studies based on the spatial–temporal distribution of planetary surface temperatures. The ESTM adopts a surface energy balance model (EBM) complemented by: radiative–convective atmospheric column calculations, a set of physically based parameterizations of meridional transport, and descriptions of surface and cloud properties more refined than in standard EBMs. The parameterization is valid for rotating terrestrial planets with shallow atmospheres and moderate values of axis obliquity (ϵ≲45{sup ∘}). Comparison with a 3D model of atmospheric dynamics from the literature shows that the equator-to-pole temperature differences predicted by the two models agree within ≈5 K when the rotation rate, insolation, surface pressure and planet radius are varied in the intervals 0.5≲Ω/Ω{sub ⊕}≲2, 0.75≲S/S{sub ∘}≲1.25, 0.3≲p/(1 bar)≲10, and 0.5≲R/R{sub ⊕}≲2, respectively. The ESTM has an extremely low computational cost and can be used when the planetary parameters are scarcely known (as for most exoplanets) and/or whenever many runs for different parameter configurations are needed. Model simulations of a test-case exoplanet (Kepler-62e) indicate that an uncertainty in surface pressure within the range expected for terrestrial planets may impact the mean temperature by ∼60 K. Within the limits of validity of the ESTM, the impact of surface pressure is larger than that predicted by uncertainties in rotation rate, axis obliquity, and ocean fractions. We discuss the possibility of performing a statistical ranking of planetary habitability taking advantage of the flexibility of the ESTM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

Deep learning is revolutionizing many areas of science and technology, especially image, text, and speech recognition. In this paper, we demonstrate how a deep neural network (NN) trained on quantum mechanical (QM) DFT calculations can learn an accurate and transferable potential for organic molecules. We introduce ANAKIN-ME (Accurate NeurAl networK engINe for Molecular Energies) or ANI for short. ANI is a new method designed with the intent of developing transferable neural network potentials that utilize a highly-modified version of the Behler and Parrinello symmetry functions to build single-atom atomic environment vectors (AEV) as a molecular representation. AEVs provide the ability to train neural networks to data that spans both configurational and conformational space, a feat not previously accomplished on this scale. We utilized ANI to build a potential called ANI-1, which was trained on a subset of the GDB databases with up to 8 heavy atoms in order to predict total energies for organic molecules containing four atom types: H, C, N, and O. To obtain an accelerated but physically relevant sampling of molecular potential surfaces, we also proposed a Normal Mode Sampling (NMS) method for generating molecular conformations. Through a series of case studies, we show that ANI-1 is chemically accurate compared to reference DFT calculations on much larger molecular systems (up to 54 atoms) than those included in the training data set.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Phase-referenced nonlinear spectroscopy of the α-quartz/water interface

Probing the polarization of water molecules at charged interfaces by second harmonic generation spectroscopy has been heretofore limited to isotropic materials. Here we report non-resonant nonlinear optical measurements at the interface of anisotropic z-cut α-quartz and water under conditions of dynamically changing ionic strength and bulk solution pH. We find that the product of the third-order susceptibility and the interfacial potential, χ (3) × Φ(0), is given by (χ1 (3) –iχ2 (3) ) × Φ(0), and that the interference between this product and the second-order susceptibility of bulk quartz depends on the rotation angle of α-quartz around the z axis. Our experiments show that this newly identified term, iχ (3) × Φ(0), which is out of phase from the surface terms, is of bulk origin. Lastly, the possibility of internally phase referencing the interfacial response for the interfacial orientation analysis of species or materials in contact with α-quartz is discussed along with the implications for conditions of resonance enhancement.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Upper bounds for 21st-century surface air temperatures in the Western United States

The last decade has seen a large number of severe heatwaves that were unprecedented in the observational record, highlighting challenges associated with observationally-based statistical quantification of the likelihood and magnitude of future extreme temperatures. An alternative to such probabilistic assessments is identification of upper bounds that quantify the hottest surface air temperatures that can possibly be achieved by the end of the 21st century. Theory, simulations, and observational analyses support the existence of a finite upper bound for surface air temperature; however, estimates for future upper-bound values that are realistic and usable for planning remain unavailable. Here, we combine atmospheric theory with large ensembles of dynamically downscaled projections to estimate historical and end-of-century upper bounds for surface air temperatures. A number of physical mechanisms can influence upper bounds, and at the end of the 21st century, estimates based on mechanisms that yield more moderate upper-bounds produce values around 60∘C for much of the Western United States and in excess of 80∘C for the hottest parts of the domain. Even cooler high-altitude locations have end-of-century upper bounds over 50∘C. Although these upper-bound estimates might seem implausibly large, increases in the upper bounds over the 21st century are similar to increases in dynamically downscaled peak surface temperatures after adjusting those downscaled temperatures to eliminate the possibly biased model trends in surface specific humidity. While upper bound estimates are high relative to historical observations, they nonetheless suggest that heatwave intensity risk is bounded, with uncertainty dominated by projections of surface and upper-level humidity.

Risser, Mark D↗
DOE OSTI2021

Strong-coupling anisotropic s-wave superconductivity in the type-II Weyl semimetal TaIrTe 4

TaIrTe 4 is a recently discovered type-II Weyl semimetal, hosting only four Weyl points. In this work, we study the cleaved TaIrTe 4 crystal using scanning tunneling microscopy/spectroscopy and find that it also hosts a superconducting state with a transition temperature of 3.9 K. From Dynes function fitting, the superconducting phase is consistent with anisotropic s-wave pairing, with a superconducting gap of 1.31 meV. This value leads to a value of 2Δ max /k B T C = 7.81 , much larger than the 3.53 predicted by Bardeen-Cooper-Schrieffer theory for weak-coupling superconductors. The critical field is found to be 0.7 T based on the analysis of tunneling conductance as a function of magnetic field. Two types of nonmagnetic defects on the TaIrTe 4 surface are observed, neither of which induce bound states inside the superconducting gap, further supporting conventional s-wave superconductivity in the TaIrTe 4 system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2 Σ + state of OH by molecular hydrogen

In this work, we have employed extended multiconfiguration quasidegenerate perturbation theory, fourfold-way diabatic molecular orbitals, and configurational uniformity to develop a global three-state diabatic representation of the potential energy surfaces and their couplings for the electronically nonadiabatic reaction OH* + H 2 → H 2 O + H, where * denotes electronic excitation to the A 2 Σ + state. To achieve sign consistency of the computed diabatic couplings, we developed a graphics processing unit-accelerated algorithm called the cluster-growing algorithm. Having obtained consistent signs of the diabatic couplings, we fit the diabatic matrix elements (which consist of the diabatic potentials and the diabatic couplings) to analytic representations. Adiabatic potential energy surfaces are generated by diagonalizing the 3 × 3 diabatic potential energy matrix. The comparisons between the fitted and computed diabatic matrix elements and between the originally computed adiabatic potential energy surfaces and those generated from the fits indicate that the current fit is accurate enough for dynamical studies, and it may be used for quantal or semiclassical dynamics calculations.

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

Evaluation of global terrestrial evapotranspiration using state-of-the-art approaches in remote sensing, machine learning and land surface modeling

Abstract. Evapotranspiration (ET) is critical in linking global water, carbon and energy cycles. However, direct measurement of global terrestrial ET is not feasible. Here, we first reviewed the basic theory and state-of-the-art approaches for estimating global terrestrial ET, including remote-sensing-based physical models, machine-learning algorithms and land surface models (LSMs). We then utilized 4 remote-sensing-based physical models, 2 machine-learning algorithms and 14 LSMs to analyze the spatial and temporal variations in global terrestrial ET. The results showed that the ensemble means of annual global terrestrial ET estimated by these three categories of approaches agreed well, with values ranging from 589.6 mm yr-1 (6.56×104 km3 yr-1) to 617.1 mm yr-1 (6.87×10 4 km3 yr -1 ). For the period from 1982 to 2011, both the ensembles of remote-sensing-based physical models and machine-learning algorithms suggested increasing trends in global terrestrial ET (0.62 mm yr -2 with a significance level of p<0.05 and 0.38 mm yr -2 with a significance level of p<0.05, respectively). In contrast, the ensemble mean of the LSMs showed no statistically significant change (0.23 mm yr -2 , p>0.05), although many of the individual LSMs reproduced an increasing trend. Nevertheless, all 20 models used in this study showed that anthropogenic Earth greening had a positive role in increasing terrestrial ET. The concurrent small interannual variability, i.e., relative stability, found in all estimates of global terrestrial ET, suggests that a potential planetary boundary exists in regulating global terrestrial ET, with the value of this boundary being around 600 mm yr -1 . Uncertainties among approaches were identified in specific regions, particularly in the Amazon Basin and arid/semiarid regions. Improvements in parameterizing water stress and canopy dynamics, the utilization of new available satellite retrievals and deep-learning methods, and model–data fusion will advance our predictive understanding of global terrestrial ET.

58 GEOSCIENCES↗
DOE OSTI2019

Effect of surface-bound sulfide on oxygen reduction reaction on Pt: Breaking the scaling relationship and mechanistic insights

A combined in situ electrochemical attenuated total reflection-surface enhanced IR absorption spectroscopy, microkinetic simulation, and density functional theory calculation study shows that not only can the adsorbed sulfide disproportionally affect the surface binding of OOH* (E OOH *) vs OH* (E OH *), i.e., breaking the original scaling relationship of pure metals (Ir, Pd, Pt, Au), to enhance oxygen reduction reaction (ORR) activity but can also be used as a reaction pathway alternating species to help deepen our mechanistic understanding of ORR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗