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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Towards intelligent diagnostic system employing integration of mathematical and engineering model

The development of medical diagnostic system has been one of the main research fields during years. The goal of the medical diagnostic system is to place a nosological system that could ease the diagnostic evaluation normally performed by scientists and doctors. Efficient diagnostic evaluation is essentials and requires broad knowledge in order to improve conventional diagnostic system. Several approaches on developing the medical diagnostic system have been designed and tested since the earliest 60s. Attempts on improving their performance have been made which utilizes the fields of artificial intelligence, statistical analyses, mathematical model and engineering theories. With the availability of the microcomputer and software development as well as the promising aforementioned fields, medical diagnostic prototypes could be developed. In general, the medical diagnostic system consists of several stages, namely the 1) data acquisition, 2) feature extraction, 3) feature selection, and 4) classifications stages. Data acquisition stage plays an important role in converting the inputs measured from the real world physical conditions to the digital numeric values that can be manipulated by the computer system. One of the common medical inputs could be medical microscopic images, radiographic images, magnetic resonance image (MRI) as well as medical signals such as electrocardiogram (ECG) and electroencephalogram (EEG). Normally, the scientist or doctors have to deal with myriad of data and redundant to be processed. In order to reduce the complexity of the diagnosis process, only the significant features of the raw data such as peak value of the ECG signal or size of lesion in the mammogram images will be extracted and considered in the subsequent stages. Mathematical models and statistical analyses will be performed to select the most significant features to be classified. The statistical analyses such as principal component analysis and discriminant analysis as well as mathematical model of clustering technique have been widely used in developing the medical diagnostic systems. The selected features will be classified using mathematical models that embedded engineering theory such as artificial intelligence, support vector machine, neural network and fuzzy-neuro system. These classifiers will provide the diagnostic results without human intervention. Among many publishable researches, several prototypes have been developed namely NeuralPap, Neural Mammo, and Cervix Kit. The former system (NeuralPap) is an automatic intelligent diagnostic system for classifying and distinguishing between the normal and cervical cancerous cells. Meanwhile, the Cervix Kit is a portable Field-programmable gate array (FPGA)-based cervical diagnostic kit that could automatically diagnose the cancerous cell based on the images obtained during sampling test. Besides the cervical diagnostic system, the Neural Mammo system is developed to specifically aid the diagnosis of breast cancer using a fine needle aspiration image.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Spectroscopic properties of oxygen vacancies in LaAlO 3

Oxygen vacancies in LaAlO 3 (LAO) play an important role in the formation of the two-dimensional electron gas observed at the LaAlO 3 /SrTiO 3 interface and affect the performance of MOSFETs using LAO as a gate dielectric. However, their spectroscopic properties are still poorly understood, which hampers their experimental identification. Here we predict the absorption spectra and ESR parameters of oxygen vacancies in LAO using periodic and embedded cluster methods and density functional theory (DFT). The structure, charge distribution, and spectroscopic properties of the neutral (V 0 O) and charged (V + O and V 2+ O ) oxygen vacancies in cubic and rhombohedral LaAlO 3 are investigated. The highest intensity optical transitions [calculated using time-dependent DFT (TDDFT)], from the oxygen vacancy states to the conduction-band states have onsets at 3.5 and 4.2 eV for V 0 O and 3.6 eV for V + O in rhombohedral LAO and 3.3 and 4.0 eV for V 0 O and 3.4 eV for V + O in cubic LAO, respectively. Also reported are the isotropic g value (2.004026) and hyperfine coupling constants of V + O , which are compared to the experimental data obtained using electron spin resonance (ESR) spectroscopy, and accurately predict both the position and the width (3 mT) of its ESR signature. These results may further facilitate the experimental identification of oxygen vacancies in LAO and help to establish their role at the LAO/STO interfaces and in nanodevices using LAO.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Large-eddy simulation of cavitating nozzle flow and primary jet break-up

We employ a barotropic two-phase/two-fluid model to study the primary break-up of cavitating liquid jets emanating from a rectangular nozzle, which resembles a high aspect-ratio slot flow. All components (i.e., gas, liquid, and vapor) are represented by a homogeneous mixture approach. The cavitating fluid model is based on a thermodynamic-equilibrium assumption. Compressibility of all phases enables full resolution of collapse-induced pressure wave dynamics. The thermodynamic model is embedded into an implicit large-eddy simulation (LES) environment. The considered configuration follows the general setup of a reference experiment and is a generic reproduction of a scaled-up fuel injector or control valve as found in an automotive engine. Due to the experimental conditions, it operates, however, at significantly lower pressures. LES results are compared to the experimental reference for validation. Three different operating points are studied, which differ in terms of the development of cavitation regions and the jet break-up characteristics. Observed differences between experimental and numerical data in some of the investigated cases can be caused by uncertainties in meeting nominal parameters by the experiment. The investigation reveals that three main mechanisms promote primary jet break-up: collapse-induced turbulent fluctuations near the outlet, entrainment of free gas into the nozzle, and collapse events inside the jet near the liquid-gas interface.

42 ENGINEERING↗
DOE OSTI2022

Quantifying modeling uncertainty in simplified beam models for building response prediction

The use of simple models for response prediction of building structures is preferred in earthquake engineering for risk evaluations at regional scales, as they make computational studies more feasible. The primary impediment in their gainful use presently is the lack of viable methods for quantifying (and reducing upon) the modeling errors/uncertainties they bear. This study presents a Bayesian calibration method wherein the modeling error is embedded into the parameters of the model. Here, the method is specifically described for coupled shear-flexural beam models here, but it can be applied to any parametric surrogate model. The major benefit the method offers is the ability to consider the modeling uncertainty in the forward prediction of any degree-of-freedom or composite response regardless of the data used in calibration. The method is extensively verified using two synthetic examples. In the first example, the beam model is calibrated to represent a similar beam model but with enforced modeling errors. In the second example, the beam model is used to represent the detailed finite element model of a 52-story building. Both examples show the capability of the proposed solution to provide realistic uncertainty estimation around the mean prediction.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Influence of Asymmetric Cyclic Loading on Structural Evolution and Deformation Behavior of Cu-5 at.% Zr Alloy: An Atomistic Simulation-Based Study

Molecular dynamics (MD) simulation-based studies of tensile test and structural evolution of Cu-5 at.% Zr alloy under asymmetric cyclic loading (i.e., ratcheting behavior) considering various stress ratios such as − 0.2, − 0.4 and − 0.6 for different temperatures, viz.≈ 100, 300 and 500 K have been performed using embedded atom model Finnis–Sinclair potential. According to obtained stress–strain response from MD calculation, Cu-5 at.% Zr alloy specimen is pristine in nature as sudden drop in stress just after yield stress and subsequent elastic type deformation are observed for this alloy. Predicted ratcheting strain by MD simulation for Cu-5 at.% Zr alloy varies from 4.5 to 5%. Significant increase in ratcheting strain has been observed with the increase in temperature. Slight reduction in crystallinity is identified at the middle of the each loading cycle from the performed radial distribution function analysis and cluster analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Flow behavior of hydraulic fractured tight formations considering Pre-Darcy flow using EDFM

For tight reservoirs/formations, flow in fracture and matrix obey different flow patterns. Pre-Darcy flow always exists in low permeability subsurface porous media while Darcy flow can be applied in fracture. It is an outstanding challenge to understand the flow behavior coupling different flow mechanisms. As numerical simulation can predict field-scale performance so the development of efficient simulation method becomes a key issue to evaluate the flow behavior. In this paper, we develop an improved discrete fracture model based on the widely used embedded discrete facture model (EDFM) to simulate the transport both in homogenous and heterogeneous porous media in the presence of Pre-Darcy flow. The conservation equations are derived for fracture and matrix firstly and then discretized by fully implicit method. The transmissibility of different connection types is defined and the detailed calculation workflow is presented as well. The proposed model is verified through the comparison with the model using local grid refined (LGR) method. It is discovered that our simulation method exhibits good accuracy when analyzing the effect of Pre-Darcy flow. Some examples are shown including 1D scalar transport, 2D heterogeneous, 3D flow, complex fracture system and multiple well system problems with fully-coupled flow in fracture and matrix. The pressure distribution and well flux are demonstrated to analyze the Pre-Darcy flow characteristics. Results indicate that the new model works robustly for different flow problems which provide further insight into the Pre-Darcy flow in low permeability media.

02 PETROLEUM↗
DOE OSTI2024

Assessment of uranium nitride interatomic potentials

Uranium mononitride (UN) is a promising nuclear fuel due to its high fissile density, high thermal conductivity, and suitability for reprocessing. In this study, two uranium nitride interatomic potentials are assessed: Tseplyaev and Starikov's angular-dependent potential and Kocevski et al.'s embedded atom model potential. Predictions of the thermophysical and elastic properties of UN, UN 2 , and α- and β-U 2 N 3 computed using both potentials are assessed and compared to available experimental data. Notably, the Tseplyaev potential performs better with the energetic aspects of UN, e.g., specific heat capacity and point defect formation energies, whereas the Kocevski potential performs better with the structural aspects of UN, e.g., thermal expansion as well as with the elastic properties. The reasons why the Kocevski potential underestimates the UN specific heat are explained by examining the UN phonon properties modeled using both potentials. The Kocevski potential shows better identification of the mechanical stability ranges of UN, UN 2 , and α- and β-U 2 N 3 , reasonably predicting the melting point of UN and predicting stable structures for UN 2 and α- and β-U 2 N 3 . On the other hand, the Tseplyaev potential predicts a premature phase change of both UN and UN 2 and cannot stabilize α- nor β-U 2 N 3 . However, the Kocevski potential cannot predict a stable α-U phase and is thus not suitable for the calculation of formation energies for non-stoichiometric point defects.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Cooperative Electronic and Structural Regulation in a Bioinspired Allosteric Photoredox Catalyst

Here in this article, we report the first allosteric photoredox catalyst regulated via constructively coupled structural and electronic control. While often synergistically exploited in nature, these two types of control mechanisms have only been applied independently in the vast majority of allosteric enzyme mimics and receptors in the literature. By embedding a model of photosystem II in a supramolecular coordination complex that responds to chloride as an allosteric effector, we show that distance and electronic control of light harvesting can be married to maximize allosteric regulation of catalytic activity. This biomimetic system is composed of a Bodipy photoantenna, which is capable of transferring excited-state energy to a photoredox pair, wherein the excitation energy is used to generate a catalytically active charge-separated state. The structural aspect of allosteric regulation is achieved by toggling the coordination chemistry of an antenna-functionalized hemilabile ligand via partial displacement from a Rh I structual node using chloride. In doing so, the distance between the antenna and the central photoredox catalyst is increased, lowering the inherent efficiency of through-space energy transfer. At the same time, coordination of chloride lowers both the charge of the Rh I node and the reduction potential of the Rh II/I couple, to the extent that electronic quenching of the antenna excited state is possible via photoinduced electron transfer from the metal center. Compared to a previously developed system that operates solely via electronic regulation, the present system demonstrates that coupling electronic and structural approaches to allosteric regulation gives rise to improved switching ratios between catalytically active and inactive states. Contributions from both structural and electronic control mechanisms are probed via nuclear magnetic resonance, X-ray diffraction, electrochemical, spectroelectrochemical, and transient absorption studies. Overall, this work establishes that intertwined electronic and structural regulatory mechanisms can be borrowed from nature to build stimuli-responsive inorganic materials with potential applications in sensing, catalysis, and photonic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations

Alloys are widely used in catalysts and structural materials. The nature of chemical bonding and the origin of alloy formation energies, defect energies, and interfacial properties have not been well understood to date but are critical to material performance. In this contribution, we explain the polar nature of chemical bonding and an implementation in classical and reactive atomistic simulations to understand such properties more quantitatively. Electronegativity differences between metal atoms lead to polar bonding, and exothermic alloy formation energies are related to charge transfer between the different elements. These differences can be quantified by atomic charges using pairwise charge increments, determined by matching the computed alloy formation energy to experimentally measured alloy formation energies using pair potentials for the pure metals. The polar character of alloys is comparable to organic molecules and partially ionic minerals, for example, AlNi and AlNi3 alloys assume significant atomic charges of ±0.40e and +0.60e/–0.20e, respectively. The subsequent analysis of defect sites and defect energies using force-field-based calculations shows excellent agreement with calculations using density functional theory and embedded atom models (EAM). The formation of vacancy and antisite defects is characterized by a redistribution of charge in the first shell of neighbor atoms in the classical models whereby electroneutrality is maintained and charge increments correlate with differences in electronegativity. The proposed atomic charges represent internal dipole and multipole moments, consistent with existing definitions for organic and inorganic compounds and with the extended Born model (Heinz, H.; Suter, U. W. J. Phys. Chem. B2004,108 (47), 18341–18352). The method can be applied to any alloy and has a reproducibility of ±10%. In contrast, quantum mechanical charge schemes remain associated with deviations exceeding ±100%. The atomic charges for alloys provide a simple initial measure for the internal electronic structure, surface adsorption of molecules, and reactivity in catalysis and corrosion. The models are compatible with the Interface force field (IFF), CHARMM, AMBER, OPLS-AA, PCFF, CVFF, and GROMOS for reliable atomistic simulations of alloys and their interfaces with minerals and electrolytes from the nanometer scale to the micrometer scale.

Chemistry↗
DOE OSTI2013

Optical Absorption and Band Gap Reduction in (Fe 1– x Cr x ) 2 O 3 Solid Solutions: A First-Principles Study

We provide a detailed theoretical analysis of the character of optical transitions and band gap reduction in (Fe1-xCrx)2O3 solid solutions using extensive periodic model and embedded cluster calculations. Optical absorption bands for x = 0.0, 0.5, and 1.0 are assigned on the basis of timedependent density functional theory (TDDFT) calculations. A band-gap reduction of as much as 0.7 eV with respect to that of pure α-Fe2O3 is found. This result can be attributed to predominantly two effects: (i) the higher valence band edge for x ≈ 0.5, as compared to those in pure α-Fe2O3 and α-Cr2O3, and, (ii) the appearance of Cr α Fe d–d transitions in the solid solutions. Broadening of the valence band due to hybridization of the O 2p states with Fe and Cr 3d states also contributes to band gap reduction.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Abstract The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into materials and biomolecular force fields has advanced multiple research fields, for example, metal–electrolyte interfaces, recognition of biomolecules, colloidal assembly of metal nanostructures, alloys, and catalysis. Here we introduce 12-6 and 9-6 LJ parameters for classical all-atom simulations of 10 further fcc metals (Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)) and stainless steel. The parameters reproduce lattice constants, surface energies, water interfacial energies, and interactions with (bio)organic molecules in 0.1 to 5% agreement with experiment, as well as qualitative mechanical properties under standard conditions. Deviations are reduced up to a factor of one hundred in comparison to earlier Lennard–Jones parameters, embedded atom models, and density functional theory. We also explain a quantitative correlation between atomization energies from experiments and surface energies that supports parameter development. The models are computationally very efficient and applicable to an exponential space of alloys. Compatibility with a wide range of force fields such as the Interface force field (IFF), AMBER, CHARMM, COMPASS, CVFF, DREIDING, OPLS-AA, and PCFF enables reliable simulations of nanostructures up to millions of atoms and microsecond time scales. User-friendly model building and input generation are available in the CHARMM-GUI Nanomaterial Modeler. As a limitation, deviations in mechanical properties vary and are comparable to DFT methods. We discuss the incorporation of reactivity and features of the electronic structure to expand the range of applications and further increase the accuracy.

Kanhaiya, Krishan (ORCID:0000000236222655)↗
DOE OSTI2014

Molecular-dynamics calculation of the vacancy heat of transport

We apply the recently developed constrained-dynamics method to elucidate the thermodiffusion of vacancies in a single-component material. The derivation and assumptions used in the method are clearly explained. Next, the method is applied to compute the reduced heat of transport Q{sub v}{sup *}−h{sub fv} for vacancies in a single-component material. Results from simulations using three different Morse potentials, with one providing an approximate description of Au, and an embedded-atom model potential for Ni are presented. It is found that the reduced heat of transport Q{sub v}{sup *}−h{sub fv} may take either positive or negative values depending on the potential parameters and exhibits some dependence on temperature. It is also found that Q{sub v}{sup *}−h{sub fv} may be correlated with the activation entropy. The results are discussed in comparison with experimental and previous simulation results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Analysis of simulation methodology for calculation of the heat of transport for vacancy thermodiffusion

Computation of the heat of transport Q{sub a}{sup *} in monatomic crystalline solids is investigated using the methodology first developed by Gillan [J. Phys. C: Solid State Phys. 11, 4469 (1978)] and further developed by Grout and coworkers [Philos. Mag. Lett. 74, 217 (1996)], referred to as the Grout-Gillan method. In the case of pair potentials, the hopping of a vacancy results in a heat wave that persists for up to 10 ps, consistent with previous studies. This leads to generally positive values for Q{sub a}{sup *} which can be quite large and are strongly dependent on the specific details of the pair potential. By contrast, when the interactions are described using the embedded atom model, there is no evidence of a heat wave, and Q{sub a}{sup *} is found to be negative. This demonstrates that the dynamics of vacancy hopping depends strongly on the details of the empirical potential. However, the results obtained here are in strong disagreement with experiment. Arguments are presented which demonstrate that there is a fundamental error made in the Grout-Gillan method due to the fact that the ensemble of states only includes successful atom hops and hence does not represent an equilibrium ensemble. This places the interpretation of the quantity computed in the Grout-Gillan method as the heat of transport in doubt. It is demonstrated that trajectories which do not yield hopping events are nevertheless relevant to computation of the heat of transport Q{sub a}{sup *}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Surface tension and long range corrections of cylindrical interfaces

The calculation of the surface tension of curved interfaces has been deeply investigated from molecular simulation during this last past decade. Recently, the thermodynamic Test-Area (TA) approach has been extended to the calculation of surface tension of curved interfaces. In the case of the cylindrical vapour-liquid interfaces of water and Lennard-Jones fluids, it was shown that the surface tension was independent of the curvature of the interface. In addition, the surface tension of the cylindrical interface is higher than that of the planar interface. Molecular simulations of cylindrical interfaces have been so far performed (i) by using a shifted potential, (ii) by means of large cutoff without periodic boundary conditions, or (iii) by ignoring the long range corrections to the surface tension due to the difficulty to estimate them. Indeed, unlike the planar interfaces there are no available operational expressions to consider the tail corrections to the surface tension of cylindrical interfaces. We propose here to develop the long range corrections of the surface tension for cylindrical interfaces by using the non-exponential TA (TA2) method. We also extend the formulation of the Mecke-Winkelmann corrections initially developed for planar surfaces to cylindrical interfaces. We complete this study by the calculation of the surface tension of cylindrical surfaces of liquid tin and copper using the embedded atom model potentials.

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

Molecular dynamics study of mechanical properties of carbon nanotube reinforced aluminum composites

Atomistic simulations were conducted to estimate the effect of the carbon nanotube (CNT) reinforcement on the mechanical behavior of CNT-reinforced aluminum (Al) nanocomposite. The periodic system of CNT-Al nanocomposite was built and simulated using molecular dynamics (MD) software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The mechanical properties of the nanocomposite were investigated by the application of uniaxial load on one end of the representative volume element (RVE) and fixing the other end. The interactions between the atoms of Al were modeled using embedded atom method (EAM) potentials, whereas Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used for the interactions among carbon atoms and these pair potentials are coupled with the Lennard-Jones (LJ) potential. The results show that the incorporation of CNT into the Al matrix can increase the Young’s modulus of the nanocomposite substantially. In the present case, i.e. for approximately 9 with % reinforcement of CNT can increase the axial Young’s modulus of the Al matrix up to 77 % as compared to pure Al.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.

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

Cooling rate dependence of simulated Cu{sub 64.5}Zr{sub 35.5} metallic glass structure

Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of Cu{sub 64.5}Zr{sub 35.5} alloy during the cooling in a wide range of cooling rates γ ∈ (1.5 ⋅ 10{sup 9}, 10{sup 13}) K/s. Investigating short- and medium-range orders, we show that the structure of Cu{sub 64.5}Zr{sub 35.5} metallic glass essentially depends on cooling rate. In particular, a decrease of the cooling rate leads to an increase of abundances of both the icosahedral-like clusters and Frank-Kasper Z16 polyhedra. The amounts of these clusters in the glassy state drastically increase at the γ{sub min} = 1.5 ⋅ 10{sup 9} K/s. Analysing the structure of the glass at γ{sub min}, we observe the formation of nano-sized crystalline grain of Cu{sub 2}Zr intermetallic compound with the structure of Cu{sub 2}Mg Laves phase. The structure of this compound is isomorphous with that for Cu{sub 5}Zr intermetallic compound. Both crystal lattices consist of two types of clusters: Cu-centered 13-atom icosahedral-like cluster and Zr-centered 17-atom Frank-Kasper polyhedron Z16. That suggests the same structural motifs for the metallic glass and intermetallic compounds of Cu–Zr system and explains the drastic increase of the abundances of these clusters observed at γ{sub min}.

36 MATERIALS SCIENCE↗