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NASA NTRS1991

Simulation studies for surfaces and materials strength

Investigations were carried out in the following three areas. First, a simulation study was conducted to investigate the early stages of a nucleation and growth mechanism taking place on diamond surfaces. The energetically most favorable binding sites were calculated along with the binding energies for up to three carbon atoms deposited on the planes of a diamond crystal. Secondly, calculations were carried out to analyze energies and structural properties for restructured patterns of the surface of a diamond. Two different model functions, developed recently for carbon, were employed in the calculations. Lastly, a crack propagation process for the graphitic basal plane, was investigated using a molecular dynamics technique. Interactions among carbon atoms in the system were calculated using the Tersoff potential energy function.

Halicioglu, Timur↗

NASA NTRS1997

Machine Phase Fullerene Nanotechnology: 1996

NASA has used exotic materials for spacecraft and experimental aircraft to good effect for many decades. In spite of many advances, transportation to space still costs about $10,000 per pound. Drexler has proposed a hypothetical nanotechnology based on diamond and investigated the properties of such molecular systems. These studies and others suggest enormous potential for aerospace systems. Unfortunately, methods to realize diamonoid nanotechnology are at best highly speculative. Recent computational efforts at NASA Ames Research Center and computation and experiment elsewhere suggest that a nanotechnology of machine phase functionalized fullerenes may be synthetically relatively accessible and of great aerospace interest. Machine phase materials are (hypothetical) materials consisting entirely or in large part of microscopic machines. In a sense, most living matter fits this definition. To begin investigation of fullerene nanotechnology, we used molecular dynamics to study the properties of carbon nanotube based gears and gear/shaft configurations. Experiments on C60 and quantum calculations suggest that benzyne may react with carbon nanotubes to form gear teeth. Han has computationally demonstrated that molecular gears fashioned from (14,0) single-walled carbon nanotubes and benzyne teeth should operate well at 50-100 gigahertz. Results suggest that rotation can be converted to rotating or linear motion, and linear motion may be converted into rotation. Preliminary results suggest that these mechanical systems can be cooled by a helium atmosphere. Furthermore, Deepak has successfully simulated using helical electric fields generated by a laser to power fullerene gears once a positive and negative charge have been added to form a dipole. Even with mechanical motion, cooling, and power; creating a viable nanotechnology requires support structures, computer control, a system architecture, a variety of components, and some approach to manufacture. Additional information is contained within the original extended abstract.

Globus, Al↗

NASA NTRS1982

Fluid models and simulations of biological cell phenomena

The dynamics of coated droplets are examined within the context of biofluids. Of specific interest is the manner in which the shape of a droplet, the motion within it as well as that of aggregates of droplets can be controlled by the modulation of surface properties and the extent to which such fluid phenomena are an intrinsic part of cellular processes. From the standpoint of biology, an objective is to elucidate some of the general dynamical features that affect the disposition of an entire cell, cell colonies and tissues. Conventionally averaged field variables of continuum mechanics are used to describe the overall global effects which result from the myriad of small scale molecular interactions. An attempt is made to establish cause and effect relationships from correct dynamical laws of motion rather than by what may have been unnecessary invocation of metabolic or life processes. Several topics are discussed where there are strong analogies droplets and cells including: encapsulated droplets/cell membranes; droplet shape/cell shape; adhesion and spread of a droplet/cell motility and adhesion; and oams and multiphase flows/cell aggregates and tissues. Evidence is presented to show that certain concepts of continuum theory such as suface tension, surface free energy, contact angle, bending moments, etc. are relevant and applicable to the study of cell biology.

Greenspan, H. P.↗

NASA NTRS1981

An experimental study of massive blowing from a nosetip during Jovian entry

The fluid dynamic structure and stability of the boundary layer and shock layer ahead of a highly blowing heat shield in an environment simulating entry into the Jovian atmosphere were investigated. The experimental studies were conducted in the Calspan 96 in shock tunnel with a freestream of a H2/He mixture at Mach numbers above 10. Measurements of heat transfer and pressure were made on the porous model surface, and high-speed schlieren photography was used to examine the structure and stability of the shock layer. Results are presented which show how the heat transfer and shock layer stability vary for gases of different molecular weights for a range of Reynolds numbers and mass-addition rates.

Holden, M. S.↗

NASA NTRS2001

Computer Simulation of the Forces Acting on a Submerged Polystyrene Probe as it Approaches the Succinonitrile Melt-Solid Interface

A Modeling approach to simulate both mesoscale and microscopic forces acting in a typical AFM experiment is presented. A mesoscale level interaction between the cantilever tip and the sample surface is primarily described by the balance of attractive Van der Waals and repulsive forces. Ultimately, the goal is to measure the forces between a particle and the crystal-melt interface. Two modes of AFM operation are considered in this paper - a stationary and a "tapping" one. The continuous mechanics approach to model tip-surface interaction is presented. At microscopic levels, tip contamination and details of tip-surface interaction are modeled using a molecular dynamics approach for the case of polystyrene - succinonitrile contact. Integration of the mesoscale model with a molecular dynamic model is discussed.

Bune, Andris V.↗

NASA NTRS1991

Molecular dynamics of phenol at the liquid-vapor interface of water

Results of molecular dynamics calculations on phenol at the water liquid-vapor interface are presented. The density profile of the center of mass of phenol exhibits a maximum 1 A from the Gibbs surface toward the vapor phase, indicating that the molecule is surface-active. Changes in the profile caused by the interface extend 6 A from the Gibbs surface into the liquid, significantly more than change in the density profile of water. The most probable orientation of the solute at the surface is such that its symmetry axis is perpendicular to the interface with the OH substituent pointing toward the liquid. An additional simulation with benzene shows that this molecule at the surface most often adopts orientations parallel to the interface. Deeper in the liquid all the solutes are preferentially ordered perpendicular to the surface. In the interfacial region the orientational preferences of the solute are primarily determined by cavity formation needed to accommodate the hydrophobic portion of the dissolved molecule.

Pohorille, Andrew↗

NASA NTRS2024

Turbulence Model Validation through Joint Experimental / Computational Studies of Separated Flow Over a Three-Dimensional Tapered Bump: Part II - Computational Investigation

This report serves as documentation of activities related to Computational Fluid Dynamics (CFD) analysis applied to the Smooth Body Separation Experiment designed to produce validation-quality experimental data from wind-tunnel tests performed at the University of Notre Dame. All CFD analysis utilized the Boeing CFD (BCFD) flow solver. BCFD was used to analyze flow over the Boeing Speed Bump with second-order accuracy in space and time. Inviscid fluxes were computed using the HLLE scheme for steady-state simulations, and the Low-Dissipation Roe scheme for time-accurate simulations. The working fluid was modeled as calorically perfect air using Sutherland's law for viscosity. Thermal diffusivity was determined by assuming a constant molecular Prandtl number of 0.72, and a turbulent Prandtl number of 0.9. Reynolds Averaged Navier-Stokes (RANS) simulations were conducted using the one-equation Spalart-Allmaras turbulence model with rotation correction3 and the quadratic constitutive relation (SA-RC-QCR), as well as Menter's two-equation, Shear-Stress Transport (SST) model. Time-accurate computations were conducted using Delayed Detached eddy Simulation (DDES) with the one-equation RANS model, and Large Eddy Stress balance (LESb) with the two-equation RANS model. Implicit dual-time stepping was used to achieve second-order temporal accuracy. The experimental investigation conducted during the course of this study is described in detail in an accompanying report.

Flow separation↗

NASA NTRS2022

The TRAPPIST-1 Habitable Atmosphere Intercomparison (THAI). I. Dry Cases—The Fellowship of the GCMs

With the commissioning of powerful, new-generation telescopes such as the James Webb Space Telescope (JWST) and the ground-based Extremely Large Telescopes, the first characterization of a high molecular weight atmosphere around a temperate rocky exoplanet is imminent. Atmospheric simulations and synthetic observables of target exoplanets are essential to prepare and interpret these observations. Here we report the results of the first part of the TRAPPIST-1 Habitable Atmosphere Intercomparison (THAI) project, which compares 3D numerical simulations performed with four state-of-the-art global climate models (ExoCAM, LMD-Generic, ROCKE-3D, Unified Model) for the potentially habitable target TRAPPIST-1e. In this first part, we present the results of dry atmospheric simulations. These simulations serve as a benchmark to test how radiative transfer, subgrid-scale mixing (dry turbulence and convection), and large-scale dynamics impact the climate of TRAPPIST-1e and consequently the transit spectroscopy signature as seen by JWST. To first order, the four models give results in good agreement. The intermodel spread in the global mean surface temperature amounts to 7 K (6 K) for the N2-dominated (CO2-dominated) atmosphere. The radiative fluxes are also remarkably similar (intermodel variations less than 5%), from the surface (1 bar) up to atmospheric pressures ∼5 mbar. Moderate differences between the models appear in the atmospheric circulation pattern (winds) and the (stratospheric) thermal structure. These differences arise between the models from (1) large-scale dynamics, because TRAPPIST-1e lies at the tipping point between two different circulation regimes (fast and Rhines rotators) in which the models can be alternatively trapped, and (2) parameterizations used in the upper atmosphere such as numerical damping.

Martin Turbet↗

NASA NTRS1978

Rocket exhaust plume impingement on the Voyager spacecraft

In connection with the conduction of the long-duration Voyager missions to the outer planets and the sophisticated propulsion systems required, it was necessary to carry out an investigation to avoid exhaust plume impingement problems. The rarefied gas dynamics literature indicates that, for most engineering surfaces, the assumption of diffuse reemission and complete thermal accommodation is warranted in the free molecular flow regime. This assumption was applied to an analysis of a spacecraft plume impingement problem in the near-free molecular flow regime and yielded results to within a few percent of flight data. The importance of a correct treatment of the surface temperature was also demonstrated. Specular reflection, on the other hand, was shown to yield results which may be unconservative by a factor of 2 or 3. It is pointed out that one of the most difficult portions of an exhaust plume impingement analysis is the simulation of the impinged hardware. The geometry involved must be described as accurately and completely as possible.

Baerwald, R. K.↗

NASA NTRS2000

Annual Research Briefs - 2000: Center for Turbulence Research

This report contains the 2000 annual progress reports of the postdoctoral Fellows and visiting scholars of the Center for Turbulence Research (CTR). It summarizes the research efforts undertaken under the core CTR program. Last year, CTR sponsored sixteen resident Postdoctoral Fellows, nine Research Associates, and two Senior Research Fellows, hosted seven short term visitors, and supported four doctoral students. The Research Associates are supported by the Departments of Defense and Energy. The reports in this volume are divided into five groups. The first group largely consists of the new areas of interest at CTR. It includes efficient algorithms for molecular dynamics, stability in protoplanetary disks, and experimental and numerical applications of evolutionary optimization algorithms for jet flow control. The next group of reports is in experimental, theoretical, and numerical modeling efforts in turbulent combustion. As more challenging computations are attempted, the need for additional theoretical and experimental studies in combustion has emerged. A pacing item for computation of nonpremixed combustion is the prediction of extinction and re-ignition phenomena, which is currently being addressed at CTR. The third group of reports is in the development of accurate and efficient numerical methods, which has always been an important part of CTR's work. This is the tool development part of the program which supports our high fidelity numerical simulations in such areas as turbulence in complex geometries, hypersonics, and acoustics. The final two groups of reports are concerned with LES and RANS prediction methods. There has been significant progress in wall modeling for LES of high Reynolds number turbulence and in validation of the v(exp 2) - f model for industrial applications.

Source record↗

NASA NTRS2012

Large Eddy Simulation (LES) of Particle-Laden Temporal Mixing Layers

High-fidelity models of plume-regolith interaction are difficult to develop because of the widely disparate flow conditions that exist in this process. The gas in the core of a rocket plume can often be modeled as a time-dependent, high-temperature, turbulent, reacting continuum flow. However, due to the vacuum conditions on the lunar surface, the mean molecular path in the outer parts of the plume is too long for the continuum assumption to remain valid. Molecular methods are better suited to model this region of the flow. Finally, granular and multiphase flow models must be employed to describe the dust and debris that are displaced from the surface, as well as how a crater is formed in the regolith. At present, standard commercial CFD (computational fluid dynamics) software is not capable of coupling each of these flow regimes to provide an accurate representation of this flow process, necessitating the development of custom software. This software solves the fluid-flow-governing equations in an Eulerian framework, coupled with the particle transport equations that are solved in a Lagrangian framework. It uses a fourth-order explicit Runge-Kutta scheme for temporal integration, an eighth-order central finite differencing scheme for spatial discretization. The non-linear terms in the governing equations are recast in cubic skew symmetric form to reduce aliasing error. The second derivative viscous terms are computed using eighth-order narrow stencils that provide better diffusion for the highest resolved wave numbers. A fourth-order Lagrange interpolation procedure is used to obtain gas-phase variable values at the particle locations.

Bellan, Josette↗

NASA NTRS1997

An Ecosystem Simulation Model for Methane Production and Emission from Wetlands

Previous experimental studies suggest that methane emission from wetland is influenced by multiple interactive pathways of gas production and transport through soil and sediment layers to the atmosphere. The objective of this study is to evaluate a new simulation model of methane production and emission in wetland soils that was developed initially to help identify key processes that regulate methanogenesis and net flux of CH4 to the air, but which is designed ultimately for regional simulation using remotely sensed inputs for land cover characteristics. The foundation for these computer simulations is based on a well-documented model (CASA) of ecosystem production and carbon cycling in the terrestrial blaspheme. Modifications to represent flooded wetland soils and anaerobic decomposition include three new sub-models for: (1) layered soil temperature and water table depth (WTD) as a function of daily climate drivers, (2) CH4 production within the anoxic soil layer as a function of WTD and CO2 production under poorly drained conditions, and (3) CH4 gaseous transport pathways (molecular diffusion, ebullition, and plant vascular transport) as a function of WTD and ecosystem type. The model was applied and tested using climate and ecological data to characterize tundra wetland sites near Fairbanks, Alaska studied previously by Whalen and Reeburgh. Comparison of model predictions to measurements of soil temperature and thaw depth, water-table depth, and CH4 emissions over a two year period suggest that inter-site differences in soil physical conditions and methane fluxes could be reproduced accurately for selected periods. Day-to-day comparison of predicted emissions to measured CH4 flux rates reveals good agreement during the early part of the thaw season, but the model tends to underestimate production of CH4 during the months of July and August in both test years. Important seasonal effects, including that of falling WTD during these periods, are apparently overlooked in the model formulation. Nevertheless, reasonably close agreement was achieved between the model's mean daily and seasonal estimates of CH4 flux and observed emission rates for northern wetland ecosystems. Several features of the model are identified as crucial to more accurate prediction of wetland methane emission, including the capacity to incorporate influences of localized topographic and hydrologic features on site-specific soil temperature and WTD dynamics, and mechanistic simulation of methane emission transport pathways from within the soil profile.

Potter, C. S.↗

NASA NTRS1999

A Simulation to Study Speed Distributions in a Solar Plasma

We have carried out a numerical simulation of a plasma with characteristics similar to those found in the core of the Sun. Particular emphasis is placed on the Coulomb interaction between the ions and electrons, which could result in a relative velocity distribution different from the Maxwell-Boltzmann (MB) distribution generally assumed for a plasma. The fact that the distribution may not exactly follow the MB distribution could have very important consequences for a variety of problems in solar physics, especially the neutrino problem. Very briefly, the neutrino problem is that the observed neutrino detections from the Sun are smaller than what the standard solar theory predicts. In Section I we introduce the problem and in section II we discuss the approach to try to solve the problem: i.e., a molecular dynamics approach. In section III we provide details about the integration method, and any simplifications that can be applied to the problem. In section IV (the core of this report) we state our results. First for the specific case of 1000 particles and then for other cases with different number of particles. In section V we summarize our findings and state our conclusions. Sections VI VII and VIII provide the list of figures, reference material and acknowledgements respectively.

Cheeseman, Peter↗

NASA NTRS1999

A Simulation to Study Speed Distributions in a Solar Plasma

We (Peter Cheeseman of NASA Ames/Caelum Research) & Jose Luis Alvarellos of the SJSU Physics Department/SJSU Foundation.) have carried out a numerical simulation of a plasma with characteristics similar to those found in the core of the Sun. Particular emphasis is placed on the Coulomb interaction between the ions and electrons, which could result in a relative velocity distribution different from the Maxwell-Boltzmann (MB) distribution generally assumed for a plasma. The fact that the distribution may not exactly follow the MB distribution could have very important consequences for a variety of problems in solar physics, especially the neutrino problem. Very briefly. the neutrino problem is that the observed neutrino detections from the Sun are smaller than what the standard solar theory predicts. In Section 1 we introduce the problem and in section 2 we discuss the approach to try to solve the problem: i.e., a molecular dynamics approach. In section 3 we provide details about the integration method, and any simplifications that can be applied to the problem. In section 4 (the core of this report) we state our results, first for the specific case of 1000 particles and then for other cases with different number of particles. In section 5 we summarize our findings and state our conclusions. Sections 6 and 7 provide the list of figures, reference material and acknowledgments respectively.

Cheeseman, Peter↗

NASA NTRS2015

Propellant-Less Spacecraft Formation-Flying and Maneuvering with Photonic Laser Thrusters

The present NIAC Phase II program explored an amplified photon thruster, Photonic Laser Thruster (PLT), as a means of enabling unprecedented maneuverability of small spacecraft, such as cubesats, and reducing space system SWaP for future NASA missions and other commercial and DoD space endeavors. In addition to its propellantless operation capability, PLT can provide orders of magnitude more precise controls in thrust magnitude and vector than conventional thrusters. Furthermore, PLT promises to enable innovative CONOPS (Concept of Operations) to change how some NASA missions are conceived and to represent a revolutionary departure from the "all-in-one" single-spacecraft approach, where a primary factor that dominates spacecraft design is a heavy and risk-intolerant mission-critical payload. Instead, the PLT CONOPS has evolved from a different path based on interbody dynamics via thrust and power beaming. As interbody atomic dynamics unfolds completely new classes of molecular structures that cannot be formed by solo acting atoms alone, the PLT interbody dynamics is predicted to unfold unprecedented multibody spacecraft structures. Therefore, the revolutionary path of the PLT CONOPS represents a technology push rather than a mission pull, and will enable an entirely new generation of planetary, heliospheric, and Earth-centric missions. The chief accomplishments of the present Phase II program are: 1) achievement of photon thrust up to 3.5 mN (100 times scaling up of Phase I PLT) and amplification factor up to 1,500 (15 times enhancement of Phase I PLT), 2) laboratory demonstration of propelling, slowing and stopping a 1U cubesat on an air track with PLT, 3) proof of feasibility on persistent out-of-plane formation flying with PLT in simulation studies, 4) preliminary SolidWorks designs of 1-mN class PLT, 5) establishment of SWaP for flight-ready PLT, 6) designs for proof-ofconcept missions of precision formation flying with cubesats, 7) definition of PLT-based NASA missions, such as Virtual Telescope. In sum, the present study conclusively demonstrated the potential of PLT to revolutionize future space endeavors by drastically enhancing maneuverability of spacecraft, reducing future space system SWaP by exploiting small spacecraft multi-system, and enabling innovative CONOPS.

Bae, Young K.↗

NASA NTRS1979

Aerosol particles and the formation of advection fog

A study of numerical simulation of the effects of concentration, particle size, mass of nuclei, and chemical composition on the dynamics of warm fog formation, particularly the formation of advection fog, is presented. This formation is associated with the aerosol particle characteristics, and both macrophysical and microphysical processes are considered. In the macrophysical model, the evolution of wind components, water vapor content, liquid water content, and potential temperature under the influences of vertical turbulent diffusion, turbulent momentum, and turbulent energy transfers are taken into account. In the microphysical model, the supersaturation effect is incorporated with the surface tension and hygroscopic material solution. It is shown that the aerosol particles with the higher number density, larger size nuclei, the heavier nuclei mass, and the higher ratio of the Van't Hoff factor to the molecular weight favor the formation of the lower visibility advection fogs with stronger vertical energy transfer during the nucleation and condensation time period.

Hung, R. J.↗

NASA NTRS1995

Convective flow effects on protein crystal growth

During the fourth semi-annual period under this grant we have pursued the following activities: (1) crystal growth morphology and kinetics studies with tetragonal lysozyme. These clearly revealed the influence of higher molecular weight protein impurities on interface shape; (2) characterization of the purity and further purification of lysozyme solutions. These efforts have, for the first time, resulted in lysozyme free of higher molecular weight components; (3) continuation of the salt repartitioning studies with Seikagaku lysozyme, which has a lower protein impurity content that Sigma stock. These efforts confirmed our earlier findings of higher salt contents in smaller crystals. However, less salt is in corporated into the crystals grown from Seikagaku stock. This strongly suggests a dependence of salt repartitioning on the concentration of protein impurities in lysozyme. To test this hypothesis, repartitioning studies with the high purity lysozyme prepared in-house will be begun shortly; (4) numerical modelling of the interaction between bulk transport and interface kinetics. These simulations have produced interface shapes which are in good agreement with out experimental observations; and (5) light scattering studies on under- and supersaturated lysozyme solutions. A consistent interpretation of the static and dynamic data leaves little doubt that pre-nucleation clusters, claimed to exist even in undersaturated solutions, are not present. The article: 'Growth morphology response to nutrient and impurity nonuniformities' is attached.

Rosenberger, Franz↗

NASA NTRS1984

Computer simulation of protein systems

Ligand binding to dihydrofolate reductase (DHFR) is discussed. This is an extremely important enzyme, as it is the target of several drugs (inhibitors) which are used clinically as antibacterials, antiprotozoals and in cancer chemotherapy. DHFR catalyzes the NADPH (reduced nicotinamide adenine dinucleotide phosphate) dependent reduction of dihydrofolate to tetrahydrofolate, which is used in several pathways of purine and pyrimidine iosynthesis, including that of thymidylate. Since DNA synthesis is dependent on a continuing supply of thymidylate, a blockade of DHFR resulting in a depletion of thymidylate can lead to the cessation of growth of a rapidly proliferating cell line. DHFR exhibits a significant species to species variability in its sensitivity to various inhibitors. For example, trimethoprim, an inhibitor of DHFR, binds to bacterial DHFR's 5 orders of magnitude greater than to vertebrate DHFR's. The structural mechanics, dynamics and energetics of a family of dihydrofolate reductases are studied to rationalize the basis for the inhibitor of these enyzmes and to understand the molecular basis of the difference in the binding constants between the species. This involves investigating the conformational changes induced in the protein on binding the ligand, the internal strain imposed by the enzyme on the ligand, the restriction of fluctuations in atom positions due to binding and the consequent change in entropy.

Osguthorpe, D. J.↗