SEARCH · Engineering Papers

Results for “consistent scheme”

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.

SourceResearch connectionFrom yearThrough year

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

At least 361 records · Page 20

All sources NASA NTRS DOE OSTI

DOE OSTI2024

A transferable classical force field to describe glyme based lithium solvate ionic liquids

A non-polarizable force field for lithium (Li + ) and bis(trifluoromethanesulfonyl)imide (TFSI – ) ions solvated in diglyme at around 0.2 mol fraction salt concentration was developed based on ab initio molecular dynamics (AIMD) simulations and a modified polymer consistent force field model. A force–torque matching based scheme, in conjunction with a genetic algorithm, was used to determine the Lennard-Jones (LJ) parameters of the ion–ion and ion–solvent interactions. This force field includes a partial charge scaling factor and a scaling factor for the 1–4 interactions. The resulting force field successfully reproduces the radial distribution function of the AIMD simulations and shows better agreement compared to the unmodified force field. The new force field was then used to simulate salt solutions with glymes of increasing chain lengths and different salt concentrations. The comparison of the MD simulations, using the new force field, with experimental data at different salt concentrations and AIMD simulations on equimolar concentrations of the triglyme system demonstrates the transferability of the force field parameters to longer glymes and higher salt concentrations. Furthermore, the force field appears to reproduce the features of the experimental x-ray structure factors, suggesting accuracy beyond the first solvation shell, for equimolar salt solutions using both triglyme and tetraglyme as the solvent. Altogether, the new force field was found to accurately reproduce the molecular descriptions of LiTFSI-glyme systems not only at various salt concentrations but also with glymes of different chain lengths. Thus, the new force field provides a useful and accurate tool to perform in silico studies of this family of systems at the atomistic level.

25 ENERGY STORAGE↗

DOE OSTI2024

Drift kinetic electrostatic simulations of the edge localized mode heat pulse

In the present work, electrostatic drift kinetic simulations of parallel plasma transport within the tokamak scrape-off layer (SOL) are conducted using the COGENT code. The SOL configuration is represented in one-dimensional slab geometry, incorporating a heat source localized in the midplane. The heat source parameters correspond to those characterizing edge-localized modes observed in the Joint European Torus (JET) tokamak. The numerical model includes kinetic treatment of both ions and electrons, a simplified model for the gyrokinetic Poisson equation that allows one to step over short time scales associated with fast electrostatic shear Alfvèn waves, and the logical sheath boundary condition (LSBC) that enforces global system quasineutrality. A third-order accurate LSBC is derived to be consistent with the third-order accurate upwind advection scheme utilized in the code, and it was shown to noticeably impact the simulation results, especially parallel heat flux at the target plate. The findings of this study are in agreement with results from preceding fluid and kinetic simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Simulating dust grain-radiation coupling on a moving mesh

ABSTRACT We present a model for the interaction between dust and radiation fields in the radiation hydrodynamic code arepo-rt, which solves the moment-based radiative transfer equations on an unstructured moving mesh. Dust is directly treated using live simulation particles, each of which represent a population of grains that are coupled to hydrodynamic motion through a drag force. We introduce methods to calculate radiation pressure on and photon absorption by dust grains. By including a direct treatment of dust, we are able to calculate dust opacities and update radiation fields self-consistently based on the local dust distribution. This hybrid scheme coupling dust particles to an unstructured mesh for radiation is validated using several test problems with known analytic solutions, including dust driven via spherically symmetric flux from a constant luminosity source and photon absorption from radiation incident on a thin layer of dust. Our methods are compatible with the multifrequency scheme in arepo-rt, which treats UV, optical photons as single scattered and IR photons as multi scattered. At IR wavelengths, we model heating of and thermal emission from dust. Dust and gas are not assumed to be in local thermodynamic equilibrium but transfer energy through collisional exchange. We estimate dust temperatures by balancing these dust-radiation and dust-gas energy exchange rates. This framework for coupling dust and radiation can be applied in future radiation hydrodynamic simulations of galaxy formation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Designing linear lattices for round beam in electron storage rings using the solution by linear matrices analysis

For some synchrotron light source beamline applications, a round beam is preferable to a flat one. A conventional method of obtaining round beam in an electron storage ring is to shift its tune close to a linear difference resonance. The linearly coupled beam dynamics is analyzed with perturbation theories, which have certain limitations. In this paper, we adopt the Solution by LInear Matrices (SLIM) analysis to calculate exact beam sizes to design round beam lattices. The SLIM analysis can deal with a generally linearly coupled accelerator lattice. The effects of various coupling sources on beam emittances and sizes can be studied within a self-consistent frame. Both the on- and off-resonance schemes to obtain round beams are explained with examples. The SLIM formalism for two widely used magnet models: combined-function bending magnets, and planar wigglers and undulators, is also derived.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Subsetted model output for aerosol-related variables from a LASSO-CACTI WRF simulation

Aerosol-related model output from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables on the raw, model eta levels. The aerosol properties are consistent with the Thompson aerosol-aware cloud microphysics scheme where the simulated aerosol are proxies for representative “water friendly” and “ice friendly” aerosol.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1985

Algorithms for the Euler and Navier-Stokes equations for supercomputers

The steady state Euler and Navier-Stokes equations are considered for both compressible and incompressible flow. Methods are found for accelerating the convergence to a steady state. This acceleration is based on preconditioning the system so that it is no longer time consistent. In order that the acceleration technique be scheme-independent, this preconditioning is done at the differential equation level. Applications are presented for very slow flows and also for the incompressible equations.

Turkel, E.↗

NASA NTRS1985

Identification and control of structures in space

Work during the period January 1 to June 30, 1985 has concentrated on the completion of the derivation of the equations of motion for the Spacecraft Control Laboratory Experiment (SCOLE) as well on the development of a control scheme for the maneuvering of the spacecraft. The report consists of a paper presented at the Fifth Symposium on Dynamics and Control of Large Structures, June 12 to 14, 1985 at Blacksburg, VA.

Meirovitch, L.↗

NASA NTRS1986

Evidence for structural stacking and repetition in the greenstones of the Kalgoorlie district, western Australia

Most previous stratigraphic interpretations of the southern part of the Norseman-Wiluna Greenstone Belt have proposed polycyclic sequences. These invoked two and sometimes three successive suites of mafic and/or ultimafic volcanics and intrusives separated by felsic volcanics and immature clastic sediments, however no distinctive lithological differences were reported between successive mafic-ultramaic sequences. When interpretations of the area further to the north are integrated, a total of four separate major mafic-ultramafic uites emerges for a large part of the Norseman-Wiluna Belt. Although the author does not intent to imply that all polycyclic stratigraphies are wrong in principle such a situation seems suspiciously over-complex and stimulates the need to look critically at the individual areas where the stratigraphies have seen erected. For the Kalgoorlie area in the south, some of the schemes have already provoked scepticism and a simpler model consisting of one cycle subject to structural repetition has been evolved by workers in the Geological Survey of Western Australia for part of this area. The latter drew attention to the carbon copy similarity between the elements of some polycyclic stratigraphies. Much more regionally extensive integrated structural and stratigraphic data is still required to evaluate the relationship between structure and stratigraphy more fully, an objective substantially limited by poor outcrop and deep weathering, but with due effort, far from unattainable.

Martyn, J. E.↗

NASA NTRS1985

Algorithms for the Euler and Navier-Stokes equations for supercomputers

Turkel, E.↗

NASA NTRS1991

Three dimensional unstructured multigrid for the Euler equations

The three dimensional Euler equations are solved on unstructured tetrahedral meshes using a multigrid strategy. The driving algorithm consists of an explicit vertex-based finite element scheme, which employs an edge-based data structure to assemble the residuals. The multigrid approach employs a sequence of independently generated coarse and fine meshes to accelerate the convergence to steady-state of the fine grid solution. Variables, residuals and corrections are passed back and forth between the various grids of the sequence using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using an efficient graph traversal algorithm. The preprocessing operation is shown to require a negligible fraction of the CPU time required by the overall solution procedure, while gains in overall solution efficiencies greater than an order of magnitude are demonstrated on meshes containing up to 350,000 vertices. Solutions using globally regenerated fine meshes as well as adaptively refined meshes are given.

Mavriplis, D. J.↗

NASA NTRS1994

CENDI Indexing Workshop

The CENDI Indexing Workshop held at NASA Headquarters, Two Independence Square, 300 E Street, Washington, DC, on September 21-22, 1994 focused on the following topics: machine aided indexing, indexing quality, an indexing pilot project, the MedIndEx Prototype, Department of Energy/Office of Scientific and Technical Information indexing activities, high-tech coding structures, category indexing schemes, and the Government Information Locator Service. This publication consists mostly of viewgraphs related to the above noted topics. In an appendix is a description of the Government Information Locator Service.

Source record↗

NASA NTRS1999

Mars Orbit Rendezvous Strategy for the Mars 2003/2005 Sample Return Mission

The primary objective of the Mars 2003/2005 Sample Return Project is to return Martian surface materials to Earth from two different sites by the year 2008. The baseline mission plan relies heavily on the use of a Mars orbit rendezvous strategy similar to the lunar orbit rendezvous scheme used for the Apollo missions. The 2003 mission consists of a single spacecraft comprised of a Lander, Rover, and Mars ascent vehicle (MAV). The 2003 mission will be launched on a Delta-III-class launch vehicle in May/June 2003 and arrive at Mars in December 2003/January 2004. The Lander deploys the Rover to collect surface samples from several sites and return them to the Lander where they are transferred to a sample canister onboard the MAV. The MAV is launched into a low Mars orbit (targeted for 600 km circular, 45 deg inclination) and releases the sample canister to await retrieval by an Orbiter launched in 2005. (The sample canister is a passive vehicle with no maneuvering capability.) The duration of Mars surface operations is at most about 90 days. The 2005 mission consists of two separate spacecraft: a Lander/Rover/MAV spacecraft identical to that used for the 2003 mission and an Orbiter carrying an Earth Entry Vehicle (EEV). Both spacecraft will be launched on a single Ariane-5 in August 2005 and arrive at Mars in July/August 2006. A second sample canister is delivered to Mars orbit using the same scenario as was used for the 2003 mission. The Orbiter uses aerocapture for insertion into Mars orbit (targeted for 250 x 1400 km, 45 deg inclination). During its approximately one-year stay at Mars, the Orbiter will search for and attempt to rendezvous first with the 2003 sample canister and then with the 2005 sample canister. After retrieval, each sample canister is transferred to the EEV. The Orbiter departs Mars in July 2007 and returns to Earth in October 2008 on a trajectory targeted for landing at the Utah Test and Training Range (UTTR). After deploying the EEV, the Orbiter performs a deflection maneuver to avoid reentry into Earth's atmosphere.

DAmario, Louis A.↗

NASA NTRS1999

Numerical Simulations of Acoustically Driven, Burning Droplets

This computational study focuses on understanding and quantifying the effects of external acoustical perturbations on droplet combustion. A one-dimensional, axisymmetric representation of the essential diffusion and reaction processes occurring in the vicinity of the droplet stagnation point is used here in order to isolate the effects of the imposed acoustic disturbance. The simulation is performed using a third order accurate, essentially non-oscillatory (ENO) numerical scheme with a full methanol-air reaction mechanism. Consistent with recent microgravity and normal gravity combustion experiments, focus is placed on conditions where the droplet is situated at a velocity antinode in order for the droplet to experience the greatest effects of fluid mechanical straining of flame structures. The effects of imposed sound pressure level and frequency are explored here, and conditions leading to maximum burning rates are identified.

Kim, H.-C.↗

NASA NTRS2001

Restraint of Liquid Jets by Surface Tension in Microgravity Modeled

Tension in Microgravity Modeled Microgravity poses many challenges to the designer of spacecraft tanks. Chief among these are the lack of phase separation and the need to supply vapor-free liquid or liquidfree vapor to the spacecraft processes that require fluid. One of the principal problems of phase separation is the creation of liquid jets. A jet can be created by liquid filling, settling of the fluid to one end of the tank, or even closing a valve to stop the liquid flow. Anyone who has seen a fountain knows that jets occur in normal gravity also. However, in normal gravity, the gravity controls and restricts the jet flow. In microgravity, with gravity largely absent, jets must be contained by surface tension forces. Recent NASA experiments in microgravity (Tank Pressure Control Experiment, TPCE, and Vented Tank Pressure Experiment, VTRE) resulted in a wealth of data about jet behavior in microgravity. VTRE was surprising in that, although it contained a complex geometry of baffles and vanes, the limit on liquid inflow was the emergence of a liquid jet from the top of the vane structure. Clearly understanding the restraint of liquid jets by surface tension is key to managing fluids in low gravity. To model this phenomenon, we need a numerical method that can track the fluid motion and the surface tension forces. The fluid motion is modeled with the Navier-Stokes equation formulated for low-speed incompressible flows. The quantities of velocity and pressure are placed on a staggered grid, with velocity being tracked at cell faces and pressure at cell centers. The free surface is tracked via the introduction of a color function that tracks liquid as 1/2 and gas as -1/2. A phase model developed by Jacqmin is used. This model converts the discrete surface tension force into a barrier function that peaks at the free surface and decays rapidly. Previous attempts at this formulation have been criticized for smearing the interface. However, by sharpening the phase function, double gridding the fluid function, and using a higher order solution for the fluid function, interface smearing is avoided. These equations can be rewritten as two coupled Poisson equations that also include the velocity. The method of solution is as follows: first, the phase equations are solved from this solution, a velocity field is generated, then a successive overrelaxation scheme is used to solve for a pressure field consistent with the velocity solution. After the code was implemented in axisymmetric form and verified by several test cases, the drop tower runs of Aydelott were modeled. The model handed the free-surface deformation quite nicely, even to the point of modeling geyser growth in the regime where the free surface was no longer restrained. A representative run is shown.

Chato, David J.↗

NASA NTRS2005

Trace Gas/Aerosol Interactions and GMI Modeling Support

Current global aerosol models use different physical and chemical schemes and parameters, different meteorological fields, and often different emission sources. Since the physical and chemical parameterization schemes are often tuned to obtain results that are consistent with observations, it is difficult to assess the true uncertainty due to meteorology alone. Under the framework of the NASA global modeling initiative (GMI), the differences and uncertainties in aerosol simulations (for sulfate, organic carbon, black carbon, dust and sea salt) solely due to different meteorological fields are analyzed and quantified. Three meteorological datasets available from the NASA DAO GCM, the GISS-II' GCM, and the NASA finite volume GCM (FVGCM) are used to drive the same aerosol model. The global sulfate and mineral dust burdens with FVGCM fields are 40% and 20% less than those with DAO and GISS fields, respectively due to its heavier rainfall. Meanwhile, the sea salt burden predicted with FVGCM fields is 56% and 43% higher than those with DAO and GISS, respectively, due to its stronger convection especially over the Southern Hemispheric Ocean. Sulfate concentrations at the surface in the Northern Hemisphere extratropics and in the middle to upper troposphere differ by more than a factor of 3 between the three meteorological datasets. The agreement between model calculated and observed aerosol concentrations in the industrial regions (e.g., North America and Europe) is quite similar for all three meteorological datasets. Away from the source regions, however, the comparisons with observations differ greatly for DAO, FVGCM and GISS, and the performance of the model using different datasets varies largely depending on sites and species. Global annual average aerosol optical depth at 550 nm is 0.120-0.131 for the three meteorological datasets.

Penner, Joyce E.↗

NASA NTRSDate not supplied

Self-consistent Quantum Iteratively Sparsified Hamiltonian Algorithm (SQuISH)

Due to coherence time limitations, reducing the resources required to run quantum algorithms and simulate physical systems on a quantum computer is crucial. With regards to Hamiltonian simulation, a significant effort has focused on building efficient algorithms using various factorizations and truncations, typically derived from the Hamiltonian alone. We introduce a new paradigm for improving Hamiltonian simulation and reducing the cost of ground state problems based on ideas recently developed for classical chemistry simulations. The key idea is that one can find efficient ways to reduce resources needed by quantum algorithms by making use of two key pieces of information: the Hamiltonian operator and an approximate ground state wavefunction. We refer to our algorithm as the self-consistent quantum iteratively sparsified Hamiltonian (SQuISH). By performing our scheme iteratively, one can drive SQuISH to create an accurate wavefunction using a truncated, resource-efficient Hamiltonian. By utilizing this more compact Hamiltonian, our algorithm provides an approach to reduce the gate complexity of ground state calculations on quantum hardware. As proof of principle, we implement SQuISH using configuration interaction for small molecules and coupled cluster for larger systems. Through our combination of approaches, we demonstrate how it performs on a range of systems, the largest of which would require more than 200 qubits to run on quantum hardware.

Diana Chamaki↗

DOE OSTI2024

A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions

Here, a new computational framework for spinor-based relativistic exact two-component (X2C) calculations is developed using contracted basis sets with a spin–orbit contraction scheme. Generally contracted, j-adapted basis sets of p-block elements using primitive functions in the correlation-consistent basis sets are constructed for the X2C Hamiltonian with atomic mean-field spin–orbit integrals (the X2CAMF scheme). The contraction coefficients are taken from atomic X2CAMF Hartree–Fock spinors, thereby following the simple concept of a linear combination of atomic orbitals. Benchmark calculations of spin–orbit splittings, equilibrium bond lengths, and harmonic vibrational frequencies demonstrate the accuracy and efficacy of the j-adapted spin–orbit contraction scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Surface tension and buoyancy-driven flow in a non-isothermal liquid bridge

The Navier-Stokes-Boussinesq equations governing the transport of momentum, mass and heat in a nonisothermal liquid bridge with a temperature-dependent surface tension are solved using a vorticity-stream-function formulation together with a nonorthogonal coordinate transformation. The equations are discretized using a pseudo-unsteady semi-implicit finite difference scheme and are solved by the ADI method. A Picard-type iteration is adopted which consists of inner and outer iterative processes. The outer iteration is used to update the shape of the free surface. Two schemes have been used for the outer iteration; both use the force balance normal to the free surface as the distinguished boundary condition. The first scheme involves successive approximation by the direct solution of the distinguished boundary condition. The second scheme uses the artificial force imbalance between the fluid pressure, viscous and capillary forces at the free surface which arises when the boundary condition for force balance normal to the surface is not satisfied. This artificial imbalance is then used to change the surface shape until the distinguished boundary condition is satisfied. These schemes have been used to examine a variety of model liquid bridge situations including purely thermocapillary-driven flow situations and mixed thermocapillary- and bouyancy-driven flow.

Zhang, Yiqiang↗