Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “predicted”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

The growth of materials databases has offered significant quantities of data to mine for new energy materials using high-throughput screening methodologies. One application of interest to energy and optoelectronics is the prediction of new high performing p-type transparent conductors (TCs). Yet, screening methods for such materials have never been validated over the breadth of computed materials properties. In this study, we compile an experimental data set of 74 bulk crystal structures corresponding to known state-of-the-art n-type and p-type TCs and compute a series of corresponding computational descriptor properties. Our goals are to (1) compare computational descriptors to experimentally demonstrated properties of real materials in the data set, (2) determine the ability of ground state, density functional theory (DFT)-based computational screening methodologies to identify these experimentally realized TCs, and (3) use this understanding to estimate reasonable screening cutoffs for four commonly used descriptors. First, stability calculations demonstrate that most materials in the data set have an energy above the convex hull ( E hull ) of <100 meV/atom, and we also propose a Pourbaix analysis technique to estimate moisture stability. Second, we find a lenient cutoff for the DFT PBE band gap of 0.5 eV is sufficient to include a majority of the wide gap candidates and exclude narrow gap compounds. Next, the effective mass, m *, is found to correlate weakly to conductivity in the p-type materials as compared with n-type materials, which may motivate an increase in the m * cutoff as well. Lastly, we perform an uncertainty analysis and literature comparison for the branch point energy (BPE), a qualitative descriptor for dopability. We discover the BPEs of most n-type materials to lie near the conduction band and those of most p-type materials to lie at midgap; this is a significant distinction, implying BPE to be a more definitive descriptor for n-type TC materials. By assessing the validity of this simple screening methodology via comparing experimental data to computational descriptors, we aim to motivate and strengthen future materials discovery efforts in the field of transparent conductors and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Predicting Reaction Products and Automating Reactive Trajectory Characterization in Molecular Simulations with Support Vector Machines

A machine learning-based methodology for the prediction of chemical reaction products, along with automated elucidation of mechanistic details via phase space analysis of reactive trajectories, is introduced using low-dimensional heuristic models and then applied to ab initio computer simulations of the photodissociation of acetaldehyde, an important chemical system in atmospheric chemistry. Our method is centered around training Support Vector Machines (SVMs) to identify optimal separatrices that delineate the regions of phase space that lead to different chemical reaction products. In contrast to the more common “black box” type machine learning methodologies for analyzing chemical simulation data, this SVM-based methodology allows for mechanistic insight to be gleaned from further analysis of the positioning of the phase space points used to train the SVM with respect to the separatrices. For example, a pair of phase space points that are in close proximity to each other but on opposite sides of a separatrix may be situated on opposite sides of a transition state, while phase space points occurring early in a simulation that are distant from a separatrix are likely to belong to trajectories that are highly biased toward the product state associated with the basin of attraction to which they belong. In addition to inferring mechanistic details about multiple-pathway chemical reactions, our method can also be used to increase reactive trajectory sampling efficiency in molecular simulations via rejection sampling, with trajectories leading to undesired product states being identified and terminated early in the simulation rather than being carried to completion.

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

Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model

For the past 50 years, researchers have sought molecular models that can accurately reproduce water’s microscopic structure and thermophysical properties across broad ranges of its complex phase diagram. Herein, molecular dynamics simulations with the many-body MB-pol model are performed to monitor the thermodynamic response functions and local structure of liquid water from the boiling point down to deeply supercooled temperatures at ambient pressure. The isothermal compressibility and isobaric heat capacity show maxima near 223 K, in excellent agreement with recent experiments, and the liquid density exhibits a minimum at ~208 K. A local tetrahedral arrangement, where each water molecule accepts and donates two hydrogen bonds, is found to be the most probable hydrogen-bonding topology at all temperatures. Further, this work suggests that MB-pol may provide predictive capability for studies of liquid water’s physical properties across broad ranges of thermodynamic states, including the so-called water’s “no man’s land” which is difficult to probe experimentally.

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

Kinetic Modeling of Secondary Organic Aerosol in a Weather-Chemistry Model: Parameterizations, Processes, and Predictions for GOAmazon

Secondary organic aerosol (SOA) forms and evolves in the atmosphere through many pathways and processes, over diverse spatial and time scales. Hence, there is a need to represent these widely-varying kinetic processes in large-scale atmospheric models to allow for accurate predictions of the abundance, properties, and impacts of SOA. In this work, we integrated a kinetic, process-level model (simpleSOM-MOSAIC) into a weather-chemistry model (WRF-Chem) to simulate the oxidation chemistry and microphysics of atmospheric SOA. simpleSOM-MOSAIC simulates multigenerational gas-phase chemistry, autoxidation reactions, heterogeneous oxidation, oligomerization, and phase-state-influenced gas/particle partitioning of SOA. As a case study, the integrated WRF-Chem-simpleSOM-MOSAIC (WC-SSM) model was used to simulate the photochemical evolution downwind of a large city (Manaus, Brazil) in the Amazon and, in turn, study the anthropogenic and biogenic interactions in an otherwise pristine environment. Consistent with previous work, we found that OA was enhanced by up to a factor of four in the urban plume due to elevated hydroxyl radical (OH) concentrations, relative to the background, and that this OA was dominated by SOA from biogenic precursors (80%). Further, in addition to accurately simulating the OA enhancement in the urban plume, the model reproduced the magnitude of the OA oxygen-to-carbon (O:C) ratio and broadly tracked the evolution of the aerosol size distribution. Our work highlights the importance of including an integrated, kinetic representation of SOA processes in an atmospheric model

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

A predictive model of shell morphology in CdSe/CdS core/shell quantum dots

Lattice mismatch in core/shell nanoparticles occurs when the core and shell materials have different lattice parameters. When there is a significant lattice mismatch, a coherent core-shell interface results in substantial lattice strain energy, which can affect the shell morphology. The shell can be of uniform thickness or can be rough, having thin and thick regions. A smooth shell minimizes the surface energy at the expense of increased lattice strain energy and a rough shell does the opposite. A quantitative treatment of the lattice strain energy in determining the shell morphology of CdSe/CdS core/shell nanoparticles is presented here. We use the inhomogeneity in hole tunneling rates through the shell to adsorbed hole acceptors to quantify the extent of shell thickness inhomogeneity. The results can be understood in terms of a model based on elastic continuum calculations, which indicate that the lattice strain energy depends on both core size and shell thickness. The model assumes thermodynamic equilibrium, i.e., that the shell morphology corresponds to a minimum total (lattice strain plus surface) energy. Comparison with the experimental results indicates that CdSe/CdS nanoparticles undergo an abrupt transition from smooth to rough shells when the total lattice strain energy exceeds about 27 eV or the strain energy density exceeds 0.59 eV/nm{sup 2}. We also find that the predictions of this model are not followed for CdSe/CdS nanoparticles when the shell is deposited at very low temperature and therefore equilibrium is not established.

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

Dirac metal to topological metal transition at a structural phase change in Au 2 Pb and prediction of Z 2 topology for the superconductor

Three-dimensionalDirac semimetals (DSMs) arematerials that have masslessDirac electrons and exhibit exotic physical properties. It has been suggested that structurally distorting a DSM can create a topological insulator but this has not yet been experimentally verified. Furthermore, Majorana fermions have been theoretically proposed to exist inmaterials that exhibit both superconductivity and topological surface states. Herewe showthat the cubic Laves phase Au2Pb has a bulk Dirac cone that is predicted to gap on cooling through a structural phase transition at 100 K. The low temperature phase can be assigned a Z(2) = -1 topological index, and this phase becomes superconducting below 1.2 K. These characteristics make Au2Pb a unique platform for studying the transition between bulk Dirac electrons and topological surface states as well as studying the interaction of superconductivity with topological surface states, combining many different properties of emergent materials-superconductivity, bulk Dirac electrons, and a topologically nontrivial Z(2) invariant.

Schoop, Leslie M.↗
DOE OSTI2018

Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti 2 MnAl

We predict a magnetic Weyl semimetal in the inverse Heusler Ti 2 MnAl, a compensated ferrimagnet with a vanishing net magnetic moment and a Curie temperature of over 650 K. Despite the vanishing net magnetic moment, we calculate a large intrinsic anomalous Hall effect (AHE) of about 300 S/cm. It derives from the Berry curvature distribution of the Weyl points, which are only 14 meV away from the Fermi level and isolated from trivial bands. Different from antiferromagnets Mn 3 X (X=Ge, Sn, Ga, Ir, Rh, and Pt), where the AHE originates from the noncollinear magnetic structure, the AHE in Ti 2 MnAl stems directly from the Weyl points and is topologically protected. The large anomalous Hall conductivity (AHC) together with a low charge carrier concentration should give rise to a large anomalous Hall angle. In contrast to the Co-based ferromagnetic Heusler compounds, the Weyl nodes in Ti 2 MnAl do not derive from nodal lines due to the lack of mirror symmetries in the inverse Heusler structure. Since the magnetic structure breaks spin-rotation symmetry, the Weyl nodes are stable without SOC. Moreover, because of the large separation between Weyl points of opposite topological charge, the Fermi arcs extent up to 75% of the reciprocal lattice vectors in length. Furthermore, this makes Ti 2 MnAl an excellent candidate for the comprehensive study of magnetic Weyl semimetals. It is the first example of a material with Weyl points, large anomalous Hall effect, and angle despite a vanishing net magnetic moment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Predicting the ground-state structure of sodium boride

Binary borides has been a subject of extensive research. However, the exact compositions and crystal structures of sodium borides remained controversial. Furthermore, using the ab initio variable-composition evolutionary algorithm, a new stable Na 2 B 30 with I2 1 2 1 2 1 symmetry (I2 1 2 1 2 1 –Na 2 B 30 ) is found, which is –7.38 meV / atom lower in energy than the Imma–Na 2 B 30 structure reported by experimentalists. Interestingly, the Imma–Na 2 B 30 structure is predicted to be a topological nodal line semimetal, which may result in superior electronic transport. In contrast, I2 1 2 1 2 1 –Na 2 B 30 is an ultrahard semiconductor with an unprecedented open-framework structure, whose interstitial helical boron sublattice enhances its hardness and energetic stability.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Submixture model to predict nepheline precipitation in waste glasses

Abstract High‐alumina high‐level waste ( HLW ) glasses are prone to nepheline precipitation during canister‐centerline cooling ( CCC ). If sufficient nepheline forms, the chemical durability of the glass will be significantly impacted. Overly conservative constraints have been developed and used to avoid the deleterious effects of nepheline formation in U.S. HLW glasses. The constraints used have been shown to significantly limit the loading of waste in glass at Hanford and therefore the cost and schedule of cleanup. A 90‐glass study was performed to develop an improved understanding of the impacts of glass composition on the formation of nepheline during CCC . The CCC crystallinity data from these glasses were combined with 657 glasses found in the literature. The trends showed significant effects of Na 2 O, Al 2 O 3 , SiO 2 , B 2 O 3 , CaO, Li 2 O, and potentially K 2 O on the propensity for nepheline formation. A pseudo‐ternary submixture model was proposed to identify the glass composition region prone to nepheline precipitation. This pseudo‐ternary with axes of SiO 2 + 1.98B 2 O 3 , Na 2 O + 0.653Li 2 O + 0.158CaO, and Al 2 O 3 was found to divide glasses that precipitate nepheline during CCC from those that do not. Application of this constraint is anticipated to increase the loading of Hanford high‐alumina HLW s in glass by roughly one‐third.

Vienna, John D.↗
NASA NTRS1974

Correlation of full-scale drag predictions with flight measurements on the C-141A aircraft : Phase 2: Wind tunnel tests, analysis, and prediction techniques. Volume 2: Wind tunnel test and basic data

A research program has been conducted to determine the degree of cruise drag correlation on the C-141A aircraft between predictions based on wind tunnel test data, and flight test results. Information is presented on the wind tunnel test program and basic aerodynamic data on the C-141A wind-tunnel model used in the correlation studies.

Macwilkinson, D. G.↗