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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

The Influence of the 2006 Indonesian Biomass Burning Aerosols on Tropical Dynamics Studied with the GEOS-5 AGCM

The direct and semi-direct effects of aerosols produced by Indonesian biomass burning (BB) during August November 2006 on tropical dynamics have been examined using NASA's Goddard Earth Observing System, Version 5 (GEOS-5) atmospheric general circulation model (AGCM). The AGCM includes CO, which is transported by resolved and sub-grid processes and subject to a linearized chemical loss rate. Simulations were driven by two sets of aerosol forcing fields calculated offline, one that included Indonesian BB aerosol emissions and one that did not. In order to separate the influence of the aerosols from internal model variability, the means of two ten-member ensembles were compared. Diabatic heating from BB aerosols increased temperatures over Indonesia between 150 and 400 hPa. The higher temperatures resulted in strong increases in upward grid-scale vertical motion, which increased water vapor and CO over Indonesia. In October, the largest increases in water vapor were found in the mid-troposphere (~25%) while the largest increases in CO occurred just below the tropopause (80 ppbv or ~50%). Diabatic heating from the Indonesian BB aerosols caused CO to increase by 9% throughout the tropical tropopause layer in November and 5% in the lower stratosphere in December. The results demonstrate that aerosol heating plays an important role in the transport of BB pollution and troposphere-to-stratosphere transport. Changes in vertical motion and cloudiness induced by aerosol heating can also alter the transport and phase of water vapor in the upper troposphere/lower stratosphere.

Ott, Lesley↗
NASA NTRS1991

Computational fluid dynamics studies of nuclear rocket performance

A CFD analysis of a low pressure nuclear rocket concept is presented with the use of an advanced chemical kinetics, Navier-Stokes code. The computations describe the flow field in detail,including gas dynamic, thermodynamic and chemical properties, as well as global performance quantities such as specific impulse. Computational studies of several rocket nozzle shapes are conducted in an attempt to maximize hydrogen recombination. These Navier-Stokes calculations, which include real gas and viscous effects, predict lower performance values than have been reported heretofore.

Stubbs, Robert M.↗
NASA NTRS1994

Computational fluid dynamics studies of nuclear rocket performance

A CFD analysis of a low pressure nuclear rocket concept is presented with the use of an advanced chemical kinetics, Navier-Stokes code. The computations describe the flow field in detail, including gas dynamic, thermodynamic and chemical properties, as well as global performance quantities such as specific impulse. Computational studies of several rocket nozzle shapes are conducted in an attempt to maximize hydrogen recombination. These Navier-Stokes calculations, which include real gas and viscous effects, predict lower performance values than have been reported heretofore.

Stubbs, Robert M.↗
DOE OSTI2022

A Computational Fluid Dynamic Study on Polymer Heat Exchangers

Polymer heat exchangers have been developed for the applications involving weight restrictions or chemical compatibility and fouling issues owing to the low density, anticorrosive properties, and low thermal expansion of polymers. Recently development of additive manufacturing also brings new opportunities to make polymer heat exchangers with desired design that was hard to realize before. However, due to the lower thermal conductivity polymer composite, the overall heat transfer performance is still a challenge in the polymer heat exchanger technology. In present work, a computational fluid dynamic (CFD) model has been developed to study the overall heat transfer performance of additively manufactured polymer heat exchangers. The CFD results offer an insight of fluid flow and temperature distribution in the polymer heat exchangers. This study provides a guidance not only on the polymer material selection but also on the design of polymer heat exchangers. The conclusions will be helpful to design a polymer heat exchanger whose overall heat transfer performance is comparable to a metal heat exchanger.

Zhang, Mingkan↗
NASA NTRS2001

Molecular Dynamics Studies of Structure and Functions of Water-Membrane Interfaces

A large number of essential cellular processes occur at the interfaces between water and membranes. The selectivity and dynamics of these processes are largely determined by the structural and electrical properties of the water-membrane interface. We investigate these properties by the molecular dynamics method. Over the time scales of the simulations, the membrane undergoes fluctuations described by the capillary wave model. These fluctuations produce occasional thinning defects in the membrane which provide effective pathways for passive transport of ions and small molecules across the membrane. Ions moving through the membrane markedly disrupt its structure and allow for significant water penetration into the membrane interior. Selectivity of transport, with respect to ionic charge, is determined by the interfacial electrostatic potential. Many small molecules. of potential significance in catalysis, bioenergetics and pharmacology, are shown to bind to the interface. The energetics and dynamics of this process will be discussed.

Pohorille, Andrew↗
NASA NTRS1997

Interactions of anesthetics with the water-hexane interface. A molecular dynamics study

The free energy profiles characterizing the transfer of nine solutes across the liquid-vapor interfaces of water and hexane and across the water-hexane interface were calculated from molecular dynamics simulations. Among the solutes were n-butane and three of its halogenated derivatives, as well as three halogenated cyclobutanes. The two remaining molecules, dichlorodifluoromethane and 1,2-dichloroperfluoroethane, belong to series of halo-substituted methanes and ethanes, described in previous studies (J. Chem. Phys. 1996, 104, 3760; Chem. Phys. 1996, 204, 337). Each series of molecules contains structurally similar compounds that differ greatly in anesthetic potency. The accuracy of the simulations was tested by comparing the calculated and the experimental free energies of solvation of all nine compounds in water and in hexane. In addition. the calculated and the measured surface excess concentrations of n-butane at the water liquid-vapor interface were compared. In all cases, good agreement with experimental results was found. At the water-hexane interface, the free energy profiles for polar molecules exhibited significant interfacial minima, whereas the profiles for nonpolar molecules did not. The existence of these minima was interpreted in terms of a balance between the free energy contribution arising from solute-solvent interactions and the work to form a cavity that accommodates the solute. These two contributions change monotonically, but oppositely, across the interface. The interfacial solubilities of the solutes, obtained from the free energy profiles, correlate very well with their anesthetic potencies. This is the case even when the Meyer-Overton hypothesis, which predicts a correlation between anesthetic potency and solubility in oil, fails.

NASA Center ARC↗
DOE OSTI2014

A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

A three dimensional dynamic study of electrostatic charging in materials

A description is given of the physical models employed in the NASCAP (NASA Charging Analyzer Program) code, and several test cases are presented. NASCAP dynamically simulates the charging of an object made of conducting segments which may be entirely or partially covered with thin dielectric films. The object may be subject to either ground test or space user-specified environments. The simulation alternately treats (1) the tendency of materials to accumulate and emit charge when subject to plasma environment, and (2) the consequent response of the charged particle environment to an object's electrostatic field. Parameterized formulations of the emission properties of materials subject to bombardment by electrons, protons, and sunlight are presented. Values of the parameters are suggested for clean aluminum, Al2O3, clean magnesium, MgO, SiO2 kapton, and teflon. A discussion of conductivity in thin dielectrics subject to radiation and high fields is given, together with a sample calculation.

Katz, I.↗
DOE OSTI2025

Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO 2 and LiAl 5 O 8

Lithium aluminate ceramics, LiAlO 2 and LiAl 5 O 8 , show promise in nuclear environments due to their excellent radiation tolerance. Molecular dynamics simulations investigate grain boundaries (GB) and their role in defect evolution. Results reveal that GBs act as efficient defect sinks, with Li and Al atoms exhibiting distinct behaviors during displacement cascades. Tritium migration in LiAlO 2 is also studied, showing rapid diffusion and stable configurations with oxygen, corroborated by ab initio simulations from the literature. The calculated tritium diffusion coefficient of 1.33 × 10 - ¹⁴ m²/s aligns with the literature, validating the model. LiAl 5 O 8 demonstrates superior defect healing compared to LiAlO 2 , attributed to enhanced atomic transfer between grains and GBs. These findings reveal key insights into defect dynamics, providing essential insights for their application in tritium-producing burnable absorber rods (TPBARs).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomistic insights into the heat conductance across the interfaces between erythritol and different metals: A non-equilibrium molecular dynamics study

The heat conductance across the interface between a phase change material (PCM) and the metal shell is important for thermal design of latent heat storage systems. Non-equilibrium molecular dynamics simulations were carried out in this work to unravel, at the atomistic level, the interfacial heat conductance mechanisms between erythritol (the most promising medium-temperature polyol PCM) and two different metals (i.e., copper and aluminum). The interfacial contact ratio was introduced as a parameter to represent different contact conditions at the interfaces, for example, different surface roughness levels of the metals. It was found that with the increase of interfacial contact ratio, the temperature difference between the erythritol/metal interfaces decreases, whereas the interfacial heat transfer coefficient increases gradually. At the perfect contact condition, i.e., the interfacial contact ratio reaches 100%, the interfacial heat transfer coefficients across the erythritol/Cu and erythritol/Al interfaces were predicted to be 398 ± 26 MW/m 2 K and 544 ± 11 MW/m 2 K, respectively. The interfacial heat conductance of erythritol/Al is better than that of erythritol/Cu. The mismatch of atomic spectral density across the interfaces between erythritol and the two metals was analyzed and distinguished. These results could guide the selection of packaging materials and the thermal design of erythritol-based latent heat storage systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Torsional properties of hexagonal boron nitride nanotubes, carbon nanotubes and their hybrid structures: A molecular dynamics study

The torsional mechanical properties of hexagonal single-walled boron nitride nanotubes (SWBNNTs), single-walled carbon nanotubes (SWCNTs), and their hybrid structures (SWBN-CNTs) are investigated using molecular dynamics (MD) simulation. Two approaches - force approach and energy approach, are adopted to calculate the shear moduli of SWBNNTs and SWCNTs, the discrepancy between two approaches is analyzed. The results show that the shear moduli of single-walled nanotubes (SWNTs), including SWBNNTs and SWCNTs are dependent on the diameter, especially for armchair SWNTs. The armchair SWNTs show the better ability of resistance the twisting comparable to the zigzag SWNTs. The effects of diameter and length on the critical values of torque of SWNTs are obtained by comparing the torsional behaviors of SWNTs with different diameters and different lengths. It is observed that the MD results of the effect of diameter and length on the critical values of torque agrees well with the prediction of continuum shell model. The shear modulus of SWBN-CNT has a significant dependence on the percentages of SWCNT and the hybrid style has also an influence on shear modulus. The critical values of torque of SWBN-CNTs increase with the increase of the percentages of SWCNT. This phenomenon can be interpreted by the function relationship between the torque of different bonds (B-N-X, C-C-X, C-B-X, C-N-X) and the angles of bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Heat transfer from glass melt to cold cap: Computational fluid dynamics study of cavities beneath cold cap

Efficient glass production depends on the continuous supply of heat from the glass melt to the floating layer of batch, or cold cap. Computational fluid dynamics (CFD) are employed to investigate the formation and behavior of gas cavities that form beneath the batch by gases released from the collapsing primary foam bubbles, ascending secondary bubbles, and in the case of forced bubbling, from the rising bubbling gas. The gas phase fraction, temperature, and velocity distributions below the cold cap are used to calculate local and average heat transfer rates as a function of the bubbling rate. It is shown that the thickness of the cavities is nearly independent of the cold cap shape and the amount of foam evolved during batch conversion. Furthermore, it is ~7 mm and up to ~15 mm for the cases without and with forced bubbling used to promote circulation within the melt, respectively. Using computed velocity and temperature profiles, the melting rate of the simulated high-level nuclear waste glass batch was estimated to increase with the bubbling rate to the power of ~0.3 to 0.9, depending on the flow pattern. The simulation results are in good agreement with experimental data from laboratory- and pilot-scale melter tests.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

New helium bubble growth mode at a symmetric grain-boundary in tungsten: accelerated molecular dynamics study

This work, with an emphasis on helium irradiation rates appropriate for fusion-plasma conditions, advances the understanding of helium evolution at grain boundaries in W, an important consideration in the understanding of W as a plasma-facing component. Using accelerated molecular dynamics, helium bubble nucleation and growth at a symmetric Σ5[100](310) tilt grain-boundary in W is studied. The simulations reveal that the growth mode associated with bubble growth at the grain-boundary leads to a suppression of the helium supply to the bubble and hence to arrested growth. Such an unconventional bubble growth mode may dominate in materials with a high density of sinks.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Molecular level insight into non-bilayer structure formation in thylakoid membranes: a molecular dynamics study

In oxygenic photosynthetic organisms, the light reactions are performed by protein complexes embedded in the lipid bilayer of thylakoid membranes (TMs). The organization of the bulk lipid molecules into bilayer structures provide optimal conditions for the build-up of the proton motive force (pmf) and its utilization for ATP synthesis. However, the lipid composition of TMs is dominated by the non-bilayer lipid species monogalactosyl diacylglycerol (MGDG), and functional plant TMs, besides the bilayer, contain large amounts of non-bilayer lipid phases. Bulk lipids have been shown to be associated with lumenal, stromal-side and marginal-region proteins and proposed to play roles in the self-assembly and photoprotection of the photosynthetic machinery. Furthermore, it has recently been pointed out that the generation and utilization of pmf for ATP synthesis according to the ‘protet’ or protonic charge transfer model Kell (Biochim Biophys Acta Bioenerg 1865(4):149504, 2024), requires high MGDG content Garab (Physiol Plant 177(2):e70230, 2025). In this study, to gain better insight into the structural and functional roles of MGDG, we employed all atom and coarse-grained molecular dynamics simulations to explore how temperature, hydration levels and varying MGDG concentrations affect the structural and dynamic properties of bilayer membranes constituted of plant thylakoid lipids. Our findings reveal that MGDG promotes increased membrane fluidity and dynamic fluctuations in membrane thickness. MGDG-rich stacked bilayers spontaneously formed inverted hexagonal phases; these transitions were enhanced at low hydration levels and at elevated but physiologically relevant temperatures. It can thus be inferred that MGDG plays important roles in heat and drought stress mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Molecular dynamics studies of lattice defect effects on tritium diffusion in zirconium

Tritium diffusion in α-Zr containing point defects such as vacancies or self-interstitial atoms (SIAs) is simulated using molecular dynamics. Point defects rapidly aggregate to form extended defects, such as 3D nanoclusters and Frank loops. The geometry of extended defects is affected by the presence of tritium. At low temperature and in the absence of tritium, vacancies aggregate to form stacking fault pyramids. Addition of tritium at these temperatures promotes aggregation of vacancies to form 3D nanoclusters, within which the tritium concentration can be sufficiently high to suggest that these defects may serve as nucleation sites for hydride precipitation. Trapping of tritium in vacancy nanocluster reduces the calculated bulk diffusivity by an amount proportional to the vacancy concentration. At high temperature, vacancy clusters change shape to form planar basal dislocation loops, which bind tritium less strongly, leading to a sharp reduction in the fraction of trapped tritium and a corresponding increase in tritium diffusivity at high temperature. In contrast, SIAs increase tritium diffusion through α-Zr. Analysis of atomic trajectories shows that tritium does not interact directly with SIAs. In conclusion, diffusion enhancement is instead related to expansion of the lattice.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Physical and dynamical studies of meteors

Distribution of meteors in streams detected in the synoptic-year meteor sample plus a study of the fragmentation characteristics of the synoptic-year meteor sample are presented. Population coefficients and dispersion coefficients were determined for each meteor stream. These two parameters serve to determine the number of definite members of the stream in the sample used, and to estimate the actual space density of meteor streams. From results of the fragmentation study, it appears that the main body of most radar meteors does not ablate fragments layer by layer, but collapses rather suddenly under dynamic pressures on the order of 0,0002 dynes/cm. Furthermore, it is believed that fragmentation does not cause a serious selection effect in the radar meteor data.

Southworth, R. B.↗
NASA NTRS1981

Dynamic study of the upper Sao Francisco river and Tres Marias reservoir using MSS/LANDSAT images

The relationship between the dispersion and concentration of sediment in the superficial layers of the Tres Marias reservoir and the dynamics of the drainage basins of its tributaries was verified using LANDSAT MSS imagery. The drainage network, dissection patterns, and land use of each watershed were considered in an analysis of multispectral images, corresponding to bands 4,5, and 7, of dry and rainy seasons in 1973, 1975, 1977, and 1978. The superficial layer water layers of the reservoir were also divided according to the grey level pattern of each image. Two field trips were made to collect Secchi depths and in situ water reflectance. It is concluded that it is possible to determine the main factors that act in the dynamics of the drainage basins of a reservoir by simultaneous control of the physical variables and the antropic action of each basin.

Dejesusparada, N.↗