Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “functional modeling”

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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Updated analyses of gluon distribution functions for the pion and kaon from the gauge-invariant nonlocal chiral quark model

In this work, we investigate the gluon distribution functions for the pion and kaon, in addition to the improved result of the valence-quark ones, in the gauge-invariant nonlocal chiral-quark model, in which the momentum dependence of the quark interactions is properly taken into account. We then analyze the gluon distribution functions, generated dynamically through the splitting functions in the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi QCD evolution. By comparing with the recent lattice QCD results and Jefferson Lab angular momentum global analyses, it is found that the present numerical results for the gluon parton distribution functions for the pion exhibit a good agreement and the valence up-quark distribution results for the pion by reproducing the reanalyzed experimental data with a remarkable agreement. Our prediction on the gluon distribution functions for the kaon is also consistent with the recent lattice data for the kaon within the errors. Published by the American Physical Society 2024

Hutauruk, Parada. T. P. (ORCID:0000000242257109)↗
DOE OSTI2024

Self-similar Reynolds-averaged mechanical–scalar turbulence models for Rayleigh–Taylor mixing induced by power-law accelerations in the small Atwood number limit

Analytical self-similar solutions to two-, three-, and four-equation Reynolds-averaged mechanical–scalar turbulence models describing turbulent Rayleigh–Taylor mixing driven by a temporal power-law acceleration are derived in the small Atwood number (Boussinesq) limit. The solutions generalize those previously derived for constant acceleration Rayleigh–Taylor mixing for models based on the turbulent kinetic energy K and its dissipation rate ε, together with the scalar variance S and its dissipation rate χ [O. Schilling, “Self-similar Reynolds-averaged mechanical–scalar turbulence models for Rayleigh–Taylor, Richtmyer–Meshkov, and Kelvin–Helmholtz instability-induced mixing in the small Atwood number limit,” Phys. Fluids 33, 085129 (2021)]. The turbulent fields are expressed in terms of the model coefficients and power-law exponent, with their temporal power-law scalings obtained by requiring that the self-similar equations are explicitly time-independent. Mixing layer growth parameters and other physical observables are obtained explicitly as functions of the model coefficients and parameterized by the exponent of the power-law acceleration. Values for physical observables in the constant acceleration case are used to calibrate the two-, three-, and four-equation models, such that the self-similar solutions are consistent with experimental and numerical simulation data corresponding to a canonical (i.e., constant acceleration) Rayleigh–Taylor turbulent flow. The calibrated four-equation model is then used to numerically reconstruct the mean and turbulent fields, and turbulent equation budgets across the mixing layer for several values of the power-law exponent. Finally, the reference solutions derived here can be used to understand the model predictions for strongly accelerated or decelerated Rayleigh–Taylor mixing in the large Reynolds number limit.

42 ENGINEERING↗
NASA NTRS1992

Modeling the Deep Space Network costs for future space missions by using major cost drivers

This paper develops a cost model to do long range planning cost estimates for Deep Space Network (DSN) support of future space missions. The model is a function of eight major mission cost drivers such as uplink frequency upgrade, telemetry upgrade, and antenna gain/noise temperature upgrade. This paper focuses on the costs required to modify and/or enhance the DSN to prepare for supporting future space missions. Two models are derived from actual cost data from three space missions: Voyager (Uranus), Voyager (Neptune), and Magellan. Model A makes it possible to estimate the total cost, and Model B makes it possible to estimate the time profile cost and total cost for DSN support of a similar future space mission. The models were back tested against the total cost and the time profile cost for DSN support of the three projects, and gave cost estimates which range from 17 percent below to 19 percent above actual costs for Model A, and 22.5 percent below to 17.5 percent above for Model B. The total cost Model A was also applied to estimate the total costs for DSN support of two other independent projects: Mariner Jupiter/Saturn (MJS later became Voyager), and Viking. This model gave total cost estimates for DSN support which range from 15 percent to 4 percent above actual total costs for MJS and Viking, respectively.

Remer, Donald S.↗
NASA NTRS2012

State-Based Behavior Modeling of the Integrated SLS-MPCV System

In NASA's effort to foster a human spaceflight capability beyond Earth's orbit, two space systems are being developed - the Space Launch System (SLS) and the Multi-Purpose Crew Vehicle (MPCV). As of this time, the interactions between the two systems during launch are not fully detailed. To remedy this situation, a Systems Engineering approach utilizing models was developed to investigate the behavior of the integrated SLS-MPCV stack during ascent and abort situations. Specifically, this innovative approach combines aspects of Model-Based Systems Engineering (MBSE) and state analysis to simultaneously model the physical, functional, and behavioral aspects of systems. This approach focuses solely on the interactions between the systems, leaving much of the internal workings of either system at a logical level (i.e., black box). By utilizing this newly defined approach, a behavior model for the integrated SLS-MPCV stack was developed, emphasizing only the subset of interactions between the systems that impact behavior. Finally, analysis is performed within the model to investigate requirements gaps and examine the execution times of key behaviors related to various ascent phases and abort scenarios. The work described in this paper is merely a portion of the outlined effort being undertaken for this project; only a segment of the SLS-MPCV system behavior will be described.

Space Launch System (SLS)↗
DOE OSTI2023

Modeling plasma-induced surface charge effects on CO 2 activation by single atom catalysts supported on reducible and irreducible metal oxides

Abstract The accumulation of negative surface charge on catalytic surfaces in the presence of low-temperature plasma (LTP) could influence catalytic performance. However, it is difficult to disentangle the role of surface charging and other LTP catalytic effects in experiment. Herein, we use density functional theory (DFT) modeling to understand the effect of plasma-induced surface charging on CO 2 activation by atomically dispersed single atom (SA) catalysts on both reducible and irreducible metal oxide supports. We model CO 2 adsorption strength and CO 2 dissociation barriers for Co 1 , Ni 1 , Cu 1 , Rh 1 , Pd 1 , and Ag 1 SAs on both reducible and irreducible supports, namely, CeO 2 (100), TiO 2 (101), and γ -Al 2 O 3 (110), to elucidate trends. We find that accumulated surface charge on the SA increases the CO 2 adsorption strength and decreases the CO 2 dissociation barrier for all studied SA/support combinations. For both charged and uncharged (neutral) systems, SAs on the reducible CeO 2 (100) support generally adsorb CO 2 more weakly compared to when on irreducible supports like γ -Al 2 O 3 (110). SAs on γ -Al 2 O 3 (110) typically have larger barriers for CO 2 dissociation for both charged and uncharged systems compared to TiO 2 (101) and CeO 2 (100). The magnitude of surface charging effects on CO 2 binding energies and dissociation barriers depends sensitively on both the SA and the support. In some cases, the CO 2 activation trends qualitatively change between neutral and charged systems for a fixed SA across different supports. This DFT modeling study demonstrates that surface charging should be considered in strong electric fields because it can have a large effect on molecule adsorption and bond-breaking on catalytic surfaces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRSDate not supplied

Clinical Decision Support Software: Modeling and Capabilities

With its distance from Earth and communication delays, exploration space flight will place new demands for crew autonomy. Crewmembers operating during such missions require a dedicated Clinical Decision Support System (CDSS) that enhances their earth independence by augmenting their knowledge, skills, and abilities in different medical scenarios. A CDSS is a software application that must function optimally in diverse and varied scenarios (while interfacing with and providing actionable information to appropriate vehicle systems) to augment crew performance by enhancing or adding knowledge, skills, and abilities that preserve health and wellness and ultimately helping to ensure mission success. In addition, the software tool should provide various functions and computational models to meet the demands of astronauts beyond low earth orbit.

B Russell↗
DOE OSTI2018

Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code

Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical challenge of making these density functional theory based models work for any temperature, density or nuclear species is formidable. Here we present in detail a hybrid Green’s function/orbital based approach that has proved to be stable and accurate for wide ranging conditions. Algorithmic strategies are discussed. In particular the decomposition of the electron density into numerically advantageous parts is presented and a robust and rapid self consistent field method based on a quasi-Newton algorithm is given. Example application to the equation of state of lutetium (Z = 71) is explored in detail, including the effect of relativity, finite temperature exchange and correlation, and a comparison to a less approximate method. Furthermore, the hybrid scheme is found to be numerically stable and accurate for lutetium over at least 6 orders of magnitude in density and 5 orders of magnitude in temperature.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Water Dynamics in Nanoporous Silica: Ultrafast Vibrational Spectroscopy and Molecular Dynamics Simulations

Nanoporous silica materials are important in catalysis, energy, and materials applications in which water is an essential component. System performance is intimately connected to the water dynamics occurring in the confined environment. However, the dynamics and associated structures of water in nanoporous silica have proven challenging to measure and predict. Here, confined water dynamics are examined via the ultrafast infrared spectroscopy of selenocyanate (SeCN – ) dissolved in the hydrated ~2.4 nm silica mesopores of MCM41. Polarization selective pump–probe and two-dimensional infrared measurements on the CN stretching mode of SeCN – are used to probe the effect of confinement on orientational relaxation and spectral diffusion dynamics. Here, the dynamics of SeCN – provide information on the surrounding water hydrogen bond dynamics. The long CN stretch lifetime (~36 ps), relative to the water hydroxyl stretch (<2 ps), significantly extends the time scales that can be accessed. Complete orientational relaxation (C 2 (t), orientational correlation function) and spectral diffusion (C ω (t), frequency–frequency correlation function) dynamics are presented and compared to the simulated time correlation functions in a model silica pore of the same size. A slow decay component not present in the bulk liquid is observed in both experiments, indicating that the hydrogen bond dynamics are significantly altered by confinement. The simulations reveal a qualitative difference in the functional dependence of C 2 (t;d) and C ω (t;d) on d, the distance from the interface. The former becomes exponentially faster with distance while the latter makes an abrupt transition from slower to faster dynamics midway between the surface and pore center, d ≅ 6 Å.

14 SOLAR ENERGY↗
NASA NTRS1984

A computational study of complex three-dimensional compressible turbulent flow fields

Solutions of the time dependent, Reynolds-averaged, Navier-Stokes equations are presented and are compared with a family of experimental results for the three-dimensional interaction of a shock wave with a turbulent boundary layer. The solutions correctly predict the major features of the flow field independent of the shock strength and the extent of separation when using a two-equation turbulence model with wall functions. The experimentally observed boundary between cylindrical and conical flow regimes is also predicted. However, for the flow fields with large separated zones, the details of the measured pressure distributions are not accurately computed, which indicates a need for improved turbulence modeling and/or grid resolution.

Horstman, C. C.↗
NASA NTRS2011

FPA Depot - Web Application

Lines of code (LOC) analysis is one of the methods used to measure programmer productivity and estimate schedules of programming projects. The Launch Control System (LCS) had previously used this method to estimate the amount of work and to plan development efforts. The disadvantage of using LOC as a measure of effort is that one can only measure 30% to 35% of the total effort of software projects involves coding [8]. In the application, instead of using the LOC we are using function point for a better estimation of hours in each software to develop. Because of these disadvantages, Jamie Szafran of the System Software Branch of Control And Data Systems (NE-C3) at Kennedy Space Canter developed a web application called Function Point Analysis (FPA) Depot. The objective of this web application is that the LCS software architecture team can use the data to more accurately estimate the effort required to implement customer requirements. This paper describes the evolution of the domain model used for function point analysis as project managers continually strive to generate more accurate estimates.

Avila, Edwin M. Martinez↗
DOE OSTI2020

Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

This errata is to correct the acknowledgment in the original published article. G.B. (partial support), V.-A.G., M.-T.N., and R.R. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. Computer resources were provided by Research Computing at Pacific Northwest National Laboratory and the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. PNNL is operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. G.B. acknowledges the EPSRC for partial support in PhD funding. The authors acknowledge the use of the IRIDIS High Performance Computing Facility (IRIDIS 5) and associated support services at the University of Southampton in the completion of this work. We are grateful to the UK Materials and Molecular Modeling Hub (Thomas HPC) for computational resources, which is partially funded by EPSRC (EP/P020194/1).

continuum solvation, metal/water interfaces, ab in↗
DOE OSTI2021

Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model

Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, and rVV10) or empirical methods (DFT+D, DFT+vdW, and DFT+MBD) are used with SL-DFAs to account for such missing interaction. The physisorption of a molecule on the surface of the coinage metals (Cu, Ag, and Au) is a typical example of systems where vdW interaction is significant. However, it is difficult to find a general method that reasonably describes both adsorption energy and geometry of even the simple prototypes of cyclic and heterocyclic aromatic molecules such as benzene (C 6 H 6 ) and thiophene (C 4 H 4 S), respectively, with reasonable accuracy. Here, we present an alternative scheme based on Zaremba–Kohn theory, called DFT+vdW-dZK. We show that unlike other popular methods, DFT+vdW-dZK and particularly SCAN+vdW-dZK give an accurate description of the physisorption of a rare-gas atom (xenon) and two small albeit diverse prototype organic molecules on the (111) surfaces of the coinage metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

In situ measurement of damage evolution in shocked magnesium as a function of microstructure

Accurate modeling and prediction of damage induced by dynamic loading in materials have long proved to be a difficult task. Examination of postmortem recovered samples cannot capture the time-dependent evolution of void nucleation and growth, and attempts at analytical models are hindered by the necessity to make simplifying assumptions, because of the lack of high-resolution, in situ, time-resolved experimental data. We use absorption contrast imaging to directly image the time evolution of spall damage in metals at ~1.6-μm spatial resolution. We observe a dependence of void distribution and size on time and microstructure. The insights gained from these data can be used to validate and improve dynamic damage prediction models, which have the potential to lead to the design of superior damage-resistant materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Developing a nonparametric functional calibration framework for physics-based models

Due to the cost, complexity, or difficulty in solely carrying out experiments in the effort to better understand physical phenomenon, researchers and engineers often work towards the development of computer models to represent the systems under analysis. The importance of these models in accurately representing the systems that they are designed to emulate has become a focus in numerous fields, including medicine, energy, defense, and manufacturing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

DOE Earlier Career Award: Modeling of Photoexcited Process at Interfaces of Functionalized Quantum Dots

We combined the time-domain density functional theory (TD-DFT) with the timedependent density matrix technique (TD-DMT) and developed a new approach to nonadiabatic dynamics (NAMD) allowing us to get insights into various non-radiative relaxation pathways and simulate the time-resolved emission spectra of quantum dots (QDs) with complicated surface chemistry and interfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗