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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 NTRS1991

Application of the boundary element method to transient heat conduction

An advanced boundary element method (BEM) is presented for the transient heat conduction analysis of engineering components. The numerical implementation necessarily includes higher-order conforming elements, self-adaptive integration and a multiregion capability. Planar, three-dimensional and axisymmetric analyses are all addressed with a consistent time-domain convolution approach, which completely eliminates the need for volume discretization for most practical analyses. The resulting general purpose algorithm establishes BEM as an attractive alternative to the more familiar finite difference and finite element methods for this class of problems. Several detailed numerical examples are included to emphasize the accuracy, stability and generality of the present BEM. Furthermore, a new efficient treatment is introduced for bodies with embedded holes. This development provides a powerful analytical tool for transient solutions of components, such as casting moulds and turbine blades, which are cumbersome to model when employing the conventional domain-based methods.

Dargush, G. F.↗
NASA NTRS1990

OSI-compatible protocols for mobile-satellite communications: The AMSS experience

The protocol structure of the international aeronautical mobile satellite service (AMSS) is reviewed with emphasis on those aspects of protocol performance, validation, and conformance which are peculiar to mobile services. This is in part an analysis of what can be learned from the AMSS experience with protocols which is relevant to the design of other mobile satellite data networks, e.g., land mobile.

Moher, Michael↗
DOE OSTI2021

AdS bulk locality from sharp CFT bounds

It is a long-standing conjecture that any CFT with a large central charge and a large gap Δ gap in the spectrum of higher-spin single-trace operators must be dual to a local effective field theory in AdS. We prove a sharp form of this conjecture by deriving numerical bounds on bulk Wilson coefficients in terms of Δ gap using the conformal bootstrap. Our bounds exhibit the scaling in Δ gap expected from dimensional analysis in the bulk. Our main tools are dispersive sum rules that provide a dictionary between CFT dispersion relations and S-matrix dispersion relations in appropriate limits. This dictionary allows us to apply recently-developed flat-space methods to construct positive CFT functionals. We show how AdS 4 naturally resolves the infrared divergences present in 4D flat-space bounds. Our results imply the validity of twice-subtracted dispersion relations for any S-matrix arising from the flat-space limit of AdS/CFT.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Error Bounds for Dynamical Spectral Estimation

Dynamical spectral estimation is a well-established numerical approach for estimating eigenvalues and eigenfunctions of the Markov transition operator from trajectory data. Although the approach has been widely applied in biomolecular simulations, its error properties remain poorly understood. Here we analyze the error of a dynamical spectral estimation method called “the variational approach to conformational dynamics" (VAC). We bound the approximation error and estimation error for VAC estimates. Our analysis establishes VAC's convergence properties and suggests new strategies for tuning VAC to improve accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Directing Polymorphism of Colloid Crystals Using Conformational Entropy of Polymer Chains

Controlling the polytypes of close-packed structures of spherical colloids is still a challenging problem despite their wide occurrence. Here, in this work, we show that systematic engineering of the polytype structures of close-packed colloids is possible by using the conformational entropy of polymer chains confined in the interstitial space of colloid crystals. Our interstitial space analysis shows that the hexagonal close-packed (HCP) structures offer larger local interstitial space domains, and the structure director chains in favor of HCP counteract the entropic advantages of the face-centered cubic (FCC) lattices. Using model block copolymer colloids and the known lattice entropy of FCC, a proportionality parameter, β CP = 1.91 × 10 –3 ± 3.67 × 10 –4 , for quantifying the conformational entropy contribution toward HCP structures is extracted. This work demonstrates that the interstitial space of colloid crystals serves as a new structure engineering tool for the self-assembly of colloids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ligand modulation of the conformational dynamics of the A 2A adenosine receptor revealed by single-molecule fluorescence

G protein-coupled receptors (GPCRs) are the largest class of transmembrane proteins, making them an important target for therapeutics. Activation of these receptors is modulated by orthosteric ligands, which stabilize one or several states within a complex conformational ensemble. The intra- and inter-state dynamics, however, is not well documented. Here, we used single-molecule fluorescence to measure ligand-modulated conformational dynamics of the adenosine A 2A receptor (A 2A R) on nanosecond to millisecond timescales. Experiments were performed on detergent-purified A 2R in either the ligand-free (apo) state, or when bound to an inverse, partial or full agonist ligand. Single-molecule Förster resonance energy transfer (smFRET) was performed on detergent-solubilized A 2A R to resolve active and inactive states via the separation between transmembrane (TM) helices 4 and 6. The ligand-dependent changes of the smFRET distributions are consistent with conformational selection and with inter-state exchange lifetimes ≥ 3 ms. Local conformational dynamics around residue 229 6.31 on TM6 was measured using fluorescence correlation spectroscopy (FCS), which captures dynamic quenching due to photoinduced electron transfer (PET) between a covalently-attached dye and proximal aromatic residues. Global analysis of PET-FCS data revealed fast (150–350 ns), intermediate (50–60 μs) and slow (200–300 μs) conformational dynamics in A 2A R, with lifetimes and amplitudes modulated by ligands and a G-protein mimetic (mini-G s ). Most notably, the agonist binding and the coupling to mini-G s accelerates and increases the relative contribution of the sub-microsecond phase. Molecular dynamics simulations identified three tyrosine residues (Y112, Y288 7.53 , and Y290 7.55 ) as being responsible for the dynamic quenching observed by PET-FCS and revealed associated helical motions around residue 229 6.31 on TM6. As a result, this study provides a quantitative description of conformational dynamics in A 2A R and supports the idea that ligands bias not only GPCR conformations but also the dynamics within and between distinct conformational states of the receptor.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Tunable phononic bandgap materials designed via topology optimization

Topology optimization is used to design phononic bandgap materials that are tunable by mechanical deformation. A periodic media is considered, which due to the assumption of length scale separation, allows the dispersion relations to be obtained by analyzing a single unit cell subjected to Floquet–Bloch boundary conditions. A finite macroscopic deformation is applied to the unit cell to affect its geometry and hence dispersion. We tune the dispersion–deformation relation to our liking by solving a topology optimization problem using nonlinear programming. The adjoint method is employed to compute the sensitivities, and the non-differentiability of degenerate eigenvalues is avoided using symmetric polynomials. Several tunable phononic crystal designs are presented. Also, a verification analysis is performed, wherein the optimized design is interpreted and analyzed using a conforming finite element mesh.

42 ENGINEERING↗
DOE OSTI2023

Atomic Level Interactions and Suprastructural Configuration of Plant Cell Wall Polymers in Dialkylimidazolium Ionic Liquids

Ionic liquids (ILs) have been widely investigated for the pretreatment and deconstruction of lignocellulosic feedstocks. However, the modes of interaction between IL-anions and cations, and plant cell wall polymers, namely, cellulose, hemicellulose, and lignin, as well as the resulting ultrastructural changes are still unclear. In this study, we investigated the atomic level and suprastructural interactions of microcrystalline cellulose, birch wood xylan, and organosolv lignin with 1,3-dialkylimidazolium ILs having varying sizes of carboxylate anions. Analysis by 13 C NMR spectroscopy indicated that cellulose and lignin exhibited stronger hydrogen bonding with acetate ions than with formate ions, as evidenced by greater chemical shift changes. Small-angle X-ray scattering analysis showed that while both cellulose and xylan adopted a single-stranded conformation in acetate-ILs, twice as many acetate ions were bound to one anhydroglucose unit than to an anhydroxylose unit. Further, we also determined that a minimum of seven representative carbohydrate units must interact with an anion for that IL to effectively dissolve cellulose or xylan. Lignin is associated as groups of four polymer molecules in formate-ILs and dispersed as single molecules in acetate-ILs, which indicates that it is highly soluble in the latter. In summary, our study demonstrated that 1,3-dialkylimidazolium acetates displayed stronger binding interactions with cellulose and lignin, as compared to formates, and thus have superior potential to fractionate these polymers from lignocellulosic feedstocks.

13C NMR↗
DOE OSTI2021

Stereoselective synthesis of a 4-α-glucoside of valienamine and its X-ray structure in complex with Streptomyces coelicolor GlgE1-V279S

Glycoside hydrolases (GH) are a large family of hydrolytic enzymes found in all domains of life. As such, they control a plethora of normal and pathogenic biological functions. Thus, understanding selective inhibition of GH enzymes at the atomic level can lead to the identification of new classes of therapeutics. In these studies, we identified a 4-α-glucoside of valienamine (8) as an inhibitor of Streptomyces coelicolor (Sco) GlgE1-V279S which belongs to the GH13 Carbohydrate Active EnZyme family. The results obtained from the dose–response experiments show that 8 at a concentration of 1000 µM reduced the enzyme activity of Sco GlgE1-V279S by 65%. The synthetic route to 8 and a closely related 4-α-glucoside of validamine (7) was achieved starting from readily available D-maltose. A key step in the synthesis was a chelation-controlled addition of vinylmagnesium bromide to a maltose-derived enone intermediate. X-ray structures of both 7 and 8 in complex with Sco GlgE1-V279S were solved to resolutions of 1.75 and 1.83 Å, respectively. Structural analysis revealed the valienamine derivative 8 binds the enzyme in an E 2 conformation for the cyclohexene fragment. Also, the cyclohexene fragment shows a new hydrogen-bonding contact from the pseudo-diaxial C(3)–OH to the catalytic nucleophile Asp 394 at the enzyme active site. Asp 394, in fact, forms a bidentate interaction with both the C(3)–OH and C(7)-OH of the inhibitor. In contrast, compound 7 disrupts the catalytic sidechain interaction network of Sco GlgE1-V279S via steric interactions resulting in a conformation change in Asp 394. These findings will have implications for the design other aminocarbasugar-based GH13-inhibitors and will be useful for identifying more potent and selective inhibitors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

CRISPR-Cas12a bends DNA to destabilize base pairs during target interrogation

RNA-guided endonucleases are involved in processes ranging from adaptive immunity to site-specific transposition and have revolutionized genome editing. CRISPR-Cas9, -Cas12 and related proteins use guide RNAs to recognize ~20-nucleotide target sites within genomic DNA by mechanisms that are not yet fully understood. We used structural and biochemical methods to assess early steps in DNA recognition by Cas12a protein-guide RNA complexes. We show here that Cas12a initiates DNA target recognition by bending DNA to induce transient nucleotide flipping that exposes nucleobases for DNA-RNA hybridization. Cryo-EM structural analysis of a trapped Cas12a–RNA–DNA surveillance complex and fluorescence-based conformational probing show that Cas12a-induced DNA helix destabilization enables target discovery and engagement. This mechanism of initial DNA interrogation resembles that of CRISPR-Cas9 despite distinct evolutionary origins and different RNA-DNA hybridization directionality of these enzyme families. Our findings support a model in which RNA-mediated DNA interference begins with local helix distortion by transient CRISPR-Cas protein binding.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1978

OAO 2 observations of the Alpha Persei cluster

UV photometry of the Alpha Persei cluster obtained with the OAO 2 satellite is analyzed. The data are used together with ground-based coude spectra to examine 20 stars ranging in spectral type from B3 to A3 for rotation effects as predicted by the models of Collins (1974) and of Collins and Sonneborn (1977). Values of v sin i are estimated on the recalibrated system of Slettebak et al. (1975), and an H-R diagram is plotted for the program stars. The distribution of the stars on the diagram is compared with the ZAMS for a chemical composition of X = 0.7 and Y = 0.02 as well as with two isochrones for logarithmic nuclear ages (in years) of 7.5 and 7.7. It is found that there is a seemingly narrow band of early-type stars lying a magnitude or so above the ZAMS on the plot, while the later types form a looser collection straddling the ZAMS. The data for Alpha Persei itself yield an upper limit of 7.4 to the logarithmic age. The analysis for rotation effects reveals one late-type star that does not conform to the model predictions and one 'weak helium' star. Evidence is discussed that these stars are not pole-on rapid rotators. It is concluded that there is a photometric effect for stars earlier than about B6 whereby these stars are displaced redward in color-magnitude diagrams.

Molnar, M. R.↗
NASA NTRS1990

On the Variability of the Solar Integral Radiation Constituents

The results of spectral analysis of series of observations of the equatorial and polar diameters, as well as of series of satellite observations of the S sub O variations during 1975 to 1987 presented in papers by Laclare (1987), Delache (1988) and Delache et al. (1988) confirm with confidence the presence of an 11-year modulation in the Sun's radiation and diameter, and consequently, in the effective temperature of the photosphere. The same conclusion has been drawn with regard to the 1000th and 320th daily periodicities. In combination with the results of other research, several obvious conclusions can be drawn from the data presented. The 76-year variation in the period from 1967 to 1987 is not revealed in the data of observations; the data of the middle series will doubtless be made more precise after the facsimile from the initial information is obtained. The basic and comparable contributions to the radius variability yield the 11- and 22-year variations. The presence can easily be seen of harmonics with periods of 2 and 4 years; the 4-year period is revealed up to 1979 only, and the 2-year one, after 1980 only. This is possibly due to the combined contribution of the 11- and 22-year variations (to be more precise, 10.8 and 21.2 years) forming a certain mean 16-year periodicity. In this case, the 4- and 2-year variations can be regarded as the 4th and 8th harmonics of such a mean variation. Measurements of the horizontal diameter made at Greenwich Observatory have not lost their significance for the analysis of phenomena on the Sun, since they contain data having precision characteristics conforming to the level of the latest ground-based diameter measurements.

Nikolsky, G. A.↗
NASA NTRS1998

Pattern Search Methods for Linearly Constrained Minimization

We extend pattern search methods to linearly constrained minimization. We develop a general class of feasible point pattern search algorithms and prove global convergence to a Karush-Kuhn-Tucker point. As in the case of unconstrained minimization, pattern search methods for linearly constrained problems accomplish this without explicit recourse to the gradient or the directional derivative. Key to the analysis of the algorithms is the way in which the local search patterns conform to the geometry of the boundary of the feasible region.

Lewis, Robert Michael↗
DOE OSTI2023

Axial vs equatorial: Capturing the intramolecular charge transfer state geometry in conformational polymorphic crystals of a donor–bridge–acceptor dyad in nanosecond-time-scale

Two conformational polymorphs of a donor–bridge–acceptor (D-B-A) dyad, p-(CH 3 ) 2 N-C 6 H 4 -(CH 2 ) 2 -(1-pyrenyl)/PyCHDMA, were studied, where the electron donor (D) moiety p-(CH 3 ) 2 N-C 6 H 4 /DMA is connected through a bridging group (B), –CH 2 –CH 2 –, to the electron acceptor (A) moiety pyrene. Though molecular dyads like PyCHDMA have the potential to change solar energy into electrical current through the process of photoinduced intramolecular charge transfer (ICT), the major challenge is the real-time investigation of the photoinduced ICT process in crystals, necessary to design solid-state optoelectronic materials. The time-correlated single photon counting (TCSPC) measurements with the single crystals showed that the ICT state lifetime of the thermodynamic form, PyCHDMA1 (pyrene and DMA: axial), is ~3 ns, whereas, for the kinetic form, PyCHDMA20 (pyrene and DMA: equatorial), it is ~7 ns, while photoexcited with 375 nm radiation. The polymorphic crystals were photo-excited and subsequently probed with a pink Laue x-ray beam in time-resolved x-ray diffraction (TRXRD) measurements. The TRXRD results suggest that in the ICT state, due to electron transfer from the tertiary N-atom in DMA moiety to the bridging group and pyrene moiety, a decreased repulsion between the lone-pair and the bond-pair at N-atom induces planarity in the C–N–(CH 3 ) 2 moiety, in both polymorphs. The Natural Bond Orbital calculations and partial atomic charge analysis by Hirshfeld partitioning also corroborated the same. Although the interfragment charge transfer (IFCT) analysis using the TDDFT results showed that for the charge transfer excitation in both conformers, the electrons were transferred from the DMA moiety to mostly the pyrene moiety, the bridging group has little role to play in that.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Analysis of liquid-metal-jet impingement cooling in a corner region and for a row of jets

A conformal mapping method was used to analyze liquid-metal-jet impingement heat transfer. The jet flow region and energy equation are transformed to correspond to uniform flow in a parallel plate channel with nonuniform heat addition along a portion of one wall. The exact solution for the wall-temperature distribution was obtained in the transformed channel, and the results are mapped back into the physical plane. Two geometries are analyzed. One is for a single slot jet directed either into an interior corner formed by two flat plates, or over the external sides of the corner; the flat plates are uniformly heated, and the corner can have various included angles. The heat-transfer coefficient at the stagnation point at the apex of the plates is obtained as a function of the corner angle, and temperature distributions are calculated along the heated walls. The second geometry is an infinite row of uniformly spaced parallel slot jets impinging normally against a uniformly heated plate. The heat-transfer behavior is obtained as a function of the spacing between the jets. Results are given for several jet Peclet numbers from 5 to 50.

Siegel, R.↗
NASA NTRS1994

Molecular Dynamics of a Water-Lipid Bilayer Interface

We present results of molecular dynamics simulations of a glycerol 1-monooleate bilayer in water. The total length of analyzed trajectories is 5ns. The calculated width of the bilayer agrees well with the experimentally measured value. The interior of the membrane is in a highly disordered fluid state. Atomic density profile, orientational and conformational distribution functions, and order parameters indicate that disorder increases toward the center of the bilayer. Analysis of out-of-plane thermal fluctuations of the bilayer surfaces occurring at the time scale of the present calculations reveals that the distribution of modes agrees with predictions of the capillary wave model. Fluctuations of both bilayer surfaces are uncorrelated, yielding Gaussian distribution of instantaneous widths of the membrane. Fluctuations of the width produce transient thinning defects in the bilayer which occasionally span almost half of the membrane. The leading mechanism of these fluctuations is the orientational and conformational motion of head groups rather than vertical motion of the whole molecules. Water considerably penetrates the head group region of the bilayer but not its hydrocarbon core. The total net excess dipole moment of the interfacial water points toward the aqueous phase, but the water polarization profile is non-monotonic. Both water and head groups significantly contribute to the surface potential across the interface. The calculated sign of the surface potential is in agreement with that from experimental measurements, but the value is markedly overestimated. The structural and electrical properties of the water-bilayer system are discussed in relation to membrane functions, in particular transport of ions and nonelectrolytes across membranes.

Wilson, Michael A.↗
DOE OSTI2022

Impact of Polymer Rheology on Gel Treatment Performance of Horizontal Wells with Severe Channeling

Summary Gel treatment has been a cost-effective method to control the conformance of a reservoir with severe heterogeneity problems. The water channels in such reservoirs can be classified as open fractures or high permeability porous media with pore-throat network. Many simulation studies have been conducted to discuss gel treatment performance for conformance control. However, nobody considered the polymer rheology difference in open fractures and porous media in simulation. Previous simulation studies also ignored the residual resistance factor as a function of rock permeability rather than a constant parameter. In this study, a conceptual simulation model was established to simulate the linear flow system for the reservoir with horizontal wells considering the two factors mentioned above. The results demonstrate that the gel treatment always provides the better placement results in the open fracture type channel than pore-throat network type channel. Moreover, it is very necessary to consider residual resistance factor as a function of permeability, which is based on the experimental results and can provide much greater plugging efficiency in the higher permeable channels than constant residual resistance factor. Sensitivity analysis studies and multifactor analysis indicate that increasing oil viscosity and permeability ratio has a strong positive influence on conformance control results, which indicate in-situ gel treatment can be better applied in heavy or viscous oil reservoirs with fracture-like channels. Besides, the results also indicate that in reservoirs with severe channeling problem where channel velocity was high, the differences of gelant placement and profile improvement in models with two different types of channels could be enlarged greatly.

Engineering↗