Dataset of tensorial optical and transport properties of materials from the Wannier function method
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Results for “Methods in transport”
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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Assessment of state-of-the-art of in-service inspection methods for graphite epoxy composite structures on commercial transport aircraft
A survey was conducted to determine current in-service inspection practices for all types of aircraft structure and particularly for advanced composite structures. The survey consisted of written questionnaires to commercial airlines, visits to airlines, aircraft manufacturers, and government agencies, and a literature search. Details of the survey including visits, questions asked, a bibliography of reviewed literature and details of the results are reported. From the results, a current in-service inspection baseline and a preliminary inspection program for advanced composite structures is documented as appendices to the report.
Phelps, M. L.↗
A Numerical Investigation of the Extinction of Low Strain Rate Diffusion Flames by an Agent in Microgravity
Our goal has been to investigate the influence of both dilution and radiation on the extinction process of nonpremixed flames at low strain rates. Simulations have been performed by using a counterflow code and three radiation models have been included in it, namely, the optically thin, the narrowband, and discrete ordinate models. The counterflow flame code OPPDIFF was modified to account for heat transfer losses by radiation from the hot gases. The discrete ordinate method (DOM) approximation was first suggested by Chandrasekhar for solving problems in interstellar atmospheres. Carlson and Lathrop developed the method for solving multi-dimensional problem in neutron transport. Only recently has the method received attention in the field of heat transfer. Due to the applicability of the discrete ordinate method for thermal radiation problems involving flames, the narrowband code RADCAL was modified to calculate the radiative properties of the gases. A non-premixed counterflow flame was simulated with the discrete ordinate method for radiative emissions. In comparison with two other models, it was found that the heat losses were comparable with the optically thin and simple narrowband model. The optically thin model had the highest heat losses followed by the DOM model and the narrow-band model.
Puri, Ishwar K.↗
Scalable Simulation of Pressure Gradient-Driven Transport of Rarefied Gases in Complex Permeable Media Using Lattice Boltzmann Method
Accurate representations of slip and transitional flow regimes present a challenge in the simulation of rarefied gas flow in confined systems with complex geometries. In these regimes, continuum-based formulations may not capture the physics correctly. This work considers a regularized multi-relaxation time lattice Boltzmann (LB) method with mixed Maxwellian diffusive and halfway bounce-back wall boundary treatments to capture flow at high Kn. The simulation results are validated against atomistic simulation results from the literature. We examine the convergence behavior of LB for confined systems as a function of inlet and outlet treatments, complexity of the geometry, and magnitude of pressure gradient and show that convergence is sensitive to all three. The inlet and outlet boundary treatments considered in this work include periodic, pressure, and a generalized periodic boundary condition. Compared to periodic and pressure treatments, simulations of complex domains using a generalized boundary treatment conserve mass but require more iterations to converge. Convergence behavior in complex domains improves at higher magnitudes of pressure gradient across the computational domain, and lowering the porosity deteriorates the convergence behavior for complex domains.
42 ENGINEERING↗
The MP{sub N} method: a new angular discretization method based on piecewise polynomial interfaces fluxes
In transport calculations, it is well known how S{sub N} method is extremely inefficient in problems where the particle physics is dominated by streaming. The ray-effect eventually produced by the insufficient angular discretization, appears to be extremely persistent with respect to the refinement of the angular quadrature. The MP{sub N} method, that relies on continuous angular representation, offers a robust remedy to such an issue. MP{sub N} is based on the decomposition of the unit sphere into solid angles and on a piecewise continuous definition of interface fluxes, which are expanded in polynomials in each solid angle. This allows propagating more than one angular degree of freedom simultaneously while maintaining unaltered the block-diagonal pattern of the displacement plus removal operator. The method is therefore well suited for the flux resolution by means of a conventional sweep algorithm. Furthermore, unlike the S{sub N} method, MP{sub N} does not rely on discrete directions and, thus, on an angular quadrature formula, but rather constructs a set of linear equations solving for the angular moments of the flux for all discrete solid angles within the sweep. MP{sub N} shows an error convergence rate higher than S{sub N} at the expense of an increased size of the coefficient matrices, so of the computational cost. Although MP{sub N} is not free from ray-effect, the latter is effectively mitigated and less persistent with respect to the increase of the angular refinement order. (authors)
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Mechanical, Morphological, and Charge Transport Properties of NDI Polymers with Variable Built‐in Π‐Conjugation Lengths Probed by Simulation and Experiment
Abstract Mechanically deformable polymeric semiconductors are a key material for fabricating flexible organic thin‐film transistors (FOTFTs)—the building block of electronic circuits and wearable electronic devices. However, for many π‐conjugated polymers achieving mechanical deformability and efficient charge transport remains challenging. Here the effects of polymer backbone bending stiffness and film microstructure on mechanical flexibility and charge transport are investigated via experimental and computational methods for a series of electron‐transporting naphthalene diimide (NDI) polymers having differing extents of π‐conjugation. The results show that replacing increasing amounts of the π‐conjugated comonomer dithienylvinylene (TVT) with the π‐nonconjugated comonomer dithienylethane (TET) in the backbone of the fully π‐conjugated polymeric semiconductor, PNDI‐TVT 100 (yielding polymeric series PNDI‐TVT x , 100 ≥x≥ 0), lowers backbone rigidity, degree of texturing, and π–π stacking interactions between NDI moieties. Importantly, this comonomer substitution increases the mechanical robustness of PNDI‐TVT x while retaining efficient charge transport. Thus, reducing the TVT content of PNDI‐TVT x suppresses film crack formation and dramatically stabilizes the field‐effect electron mobility upon bending (e.g., 2 mm over 2000 bending cycles). This work provides a route to tune π–π stacking in π‐conjugated polymers while simultaneously promoting mechanical flexibility and retaining good carrier mobility in FOTFTs.
Chemistry↗
Development of neural network force fields for corrosion studies
To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.
36 MATERIALS SCIENCE↗
Thermalization and transport of photoelectrons - A comparison of theoretical approaches.
Three methods of studying ionospheric photoelectron thermalization, in which transport effects are evaluated in different ways, are outlined and compared. One method uses a diffusion equation formulation, the second proceeds from a two-stream approximation to the general particle transfer equation, and the third employs a Monte Carlo technique to simulate electron paths. The methods are compared by applying them to identically prepared models. The methods are in close agreement for altitudes in the region of local energy loss, but higher altitudes reveal a discrepancy of as much as a factor of 2 in the net flux of photoelectrons. The discrepancy is removed by appropriately modifying the computational techniques.
Cicerone, R. J.↗
Faster and More Accurate Transport Procedures for HZETRN
Several aspects of code verification are examined for HZETRN. First, a detailed derivation of the numerical marching algorithms is given. Next, a new numerical method for light particle transport is presented, and improvements to the heavy ion transport algorithm are discussed. A summary of various coding errors is also given, and the impact of these errors on exposure quantities is shown. Finally, a coupled convergence study is conducted. From this study, it is shown that past efforts in quantifying the numerical error in HZETRN were hindered by single precision calculations and computational resources. It is also determined that almost all of the discretization error in HZETRN is caused by charged target fragments below 50 AMeV. Total discretization errors are given for the old and new algorithms, and the improved accuracy of the new numerical methods is demonstrated. Run time comparisons are given for three applications in which HZETRN is commonly used. The new algorithms are found to be almost 100 times faster for solar particle event simulations and almost 10 times faster for galactic cosmic ray simulations.
Slaba, Tony C.↗
Moment-Fourier approach to ion parallel fluid closures and transport for a toroidally confined plasma
A general method of solving the drift kinetic equation is developed for an axisymmetric magnetic field. Expanding a distribution function in general moments, a set of ordinary differential equations is obtained. Successively expanding the moments and magnetic-field involved quantities in Fourier series, a set of linear algebraic equations is obtained. The set of full (Maxwellian and non-Maxwellian) moment equations is solved to express the first-order density, temperature, and flow velocity in terms of radial gradients of the zeroth-order pressure and temperature. Closure relations that connect parallel heat flux density and viscosity to the radial gradients and parallel gradients of temperature and flow velocity are also obtained by solving the non-Maxwellian moment equations. The closure relations combined with the linearized fluid equations reproduce the same solution obtained directly from the full moment equations. Furthermore, the method can be generalized to derive closures and transport for an electron-ion plasma and a multi-ion plasma in a general magnetic field.
neoclassical transport↗
Nuclear rocket shielding methods, modification, updating, and input data preparation. Volume 4 - One-dimensional, discrete ordinates transport technique Final progress report
One dimensional, discrete ordinates transport technique for use with nuclear rocket shielding methods, modification, updating, and data input preparation - Vol. 4
Disney, R. K.↗
Nuclear rocket shielding methods, modification, updating, and input data preparation. Volume 5 - Two-dimensional, discrete ordinates transport technique Final progress report
Two dimensional, discrete ordinates transport technique for use with nuclear rocket shielding methods, modification, updating, and data input preparation - Vol. 5
Disney, R. K.↗
Review of quantitative methods to assess impacts of changing climate and socioeconomic conditions on Arctic transportation systems
Rapid climate and socioeconomic changes are transforming Arctic human- Earth systems. An integral part of these systems is mobility, which encompasses the transport of humans and goods into, out of, and between Arctic regions. Impacts of climate and socioeconomic drivers on Arctic mobility are heterogenous. Methodologies are needed to quantify these impacts in measures that can be linked with broader socioeconomic systems. This article reviews existing such methods and organizes them into a conceptual framework to understand trends and gaps in the literature. We found methods quantifying impacts of a range of climate drivers on most transportation modes present in the Arctic, but few methods focused on socioeconomic drivers. Also underrepresented were methods explicitly considering adaptive capacity of transportation systems. In conclusion, we provide insight into the data and relationships relevant to understanding impacts of Arctic change on transportation systems and how these impacts fit into broader human- Earth systems.
54 ENVIRONMENTAL SCIENCES↗
Transport and Use of a Centaur Second Stage in Space
As nations continue to explore space, the desire to reduce costs will continue to grow. As a method of cost reduction, transporting and/or use of launch system components as integral components of missions may become more commonplace in the future. There have been numerous scenarios written for using launch vehicle components (primarily space shuttle used external tanks) as part of flight missions or future habitats. Future studies for possible uses of launch vehicle upper stages might include asteroid diverter using gravity orbital perturbation, orbiting station component, raw material at an outpost, and kinetic impactor. The LCROSS (Lunar CRater Observation and Sensing Satellite) mission was conceived as a low-cost means of determining whether water exists at the polar regions of the moon. Manifested as a secondary payload with the LRO (Lunar Reconnaissance Orbiter) spacecraft aboard an Atlas V launch vehicle, LCROSS guided its spent Centaur Earth Departure Upper Stage (EDUS) into the lunar crater Cabeu's, as a kinetic impactor. This paper describes some of the challenges that the LCROSS project encountered in planning, designing, launching with and carrying the Centaur upper stage to the moon.
Strong, James M.↗
The Effect of the Flux Separability Approximation on Multigroup Neutron Transport
The angular dependence of flux-weighted multigroup cross sections is commonly neglected when generating multigroup libraries. The error of this flux separability approximation is typically not isolated from other error sources due to a lack of availability of library generation and corresponding solvers that cannot relax this approximation. These errors can now be isolated and quantified with the availability of a multigroup Monte Carlo transport and multigroup library-generation capability in the OpenMC Monte Carlo transport code. This work will discuss relevant details of the OpenMC implementation, provide an example case useful for detailing the type of errors one can expect from making the flux separability approximation, and end with more realistic problems which show the impact of the approximation and highlight how it can strongly arise from an energy-dependent resonance absorption effect. Since the angle-dependence is intrinsically linked to the energy group structure, these examples also show that relaxing the flux separability approximation with angle-dependent cross sections could be used to reduce either the fine-tuning required to set a multigroup energy structure for a specific reactor type or the number of energy groups required to obtain a desired level of accuracy for a given problem. This trade-off could increase the costs of generating multigroup cross sections, and has the potential to require more memory for storing the multigroup library during the transport calculations, but it can significantly reduce the computational time required since the runtime of a discrete ordinates or method of characteristics neutron transport solver scales roughly linearly with the number of groups.
42 ENGINEERING↗
Utilizing highly scattered light for intelligence through aerosols
A method for modeling light transport through a scattering medium prior to being incident on a detector and a corresponding system is disclosed. The method determines the effects of scattering and absorption caused by particles as a function of the density, size, and refractive index of the particles, as well as the wavelength of the light source. Based on the determined scattering and absorption coefficients, the signal incident on the detector may be calculated. The calculation may also be inverted such that based upon the detected signal, an object may be detected, and its location in the scattering medium may be estimated.
Bentz, Brian Z.↗
Low-speed wind-tunnel studies relating to pitch-up on a supersonic transport model with a high-aspect-ratio variable-sweep wing
Low speed wind tunnel testing of high aspect ratio variable sweep wing supersonic transport model for determining methods of reducing pitch-up tendency
PITCH CONTROL↗