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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

The importance of the membrane interface as the reference state for membrane protein stability

The insertion of nascent polypeptide chains into lipid bilayer membranes and the stability of membrane proteins crucially depend on the equilibrium partitioning of polypeptides. For this, the transfer of full sequences of amino-acid residues into the bilayer, rather than individual amino acids, must be understood. Earlier studies have revealed that the most likely reference state for partitioning very hydrophobic sequences is the membrane interface. We have used μs-scale simulations to calculate the interface-to-transmembrane partitioning free energies ΔG S→TM for two hydrophobic carrier sequences in order to estimate the insertion free energy for all 20 amino acid residues when bonded to the center of a partitioning hydrophobic peptide. Our findings reflect that prior single-residue scales likely overestimate the partitioning free energies of polypeptides. The correlation of ΔG S→TM with experimental full-peptide translocon insertion data is high, implying an important role for the membrane interface in translocon-based insertion. The choice of carrier sequence greatly modulates the contribution of each single-residue mutation to the overall partitioning free energy. Our results demonstrate the importance of quantifying the observed full-peptide partitioning equilibrium, which is between membrane interface and transmembrane inserted, rather than combining individual water-to-membrane amino acid transfer free energies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Effect of biofilm coatings at metal-oxide/water interfaces II: Competitive sorption between Pb(II) and Zn(II) at Shewanella oneidensis /metal-oxide/water interfaces

Competitive sorption of Pb(II) and Zn(II) on Shewanella oneidensis MR-1 biofilm-coated single-crystal α-Al 2 O 3 (1 –1 0 2) and α-Fe 2 O 3 (0 0 0 1) surfaces was investigated using long-period X-ray standing wave-florescence yield (LP-XSW-FY) spectroscopy. In situ partitioning of aqueous Pb(II) and Zn(II) between the biofilms and underlying metal-oxide substrates was probed following exposure of these complex interfaces to equi-molar Pb and Zn solutions (0.01 M NaNO 3 as background electrolyte, pH = 6.0, and 3-h equilibration time). At higher Pb and Zn concentrations (≥10 –5 M), more than 99% of these ions partitioned into the biofilms at S. oneidensis /α-Al 2 O 3 (1 –1 0 2)/water interfaces, which is consistent with the partitioning behavior of both Pb(II) or Zn(II) in single-metal-ion experiments. Furthermore, no apparent competitive effects were found in this system at these relatively high metal-ion concentrations. However, at lower equi-molar concentrations (≤10 –6 M), Pb(II) and Zn(II) partitioning in the same system changed significantly compared to the single-metal-ion systems. The presence of Zn(II) decreased Pb(II) partitioning onto α-Al 2 O 3 (1 –1 0 2) substantially (~52% to ~13% at 10 –7 M, and ~23% to ~5% at 10–6 M), whereas the presence of Pb(II) caused more Zn(II) to partition onto α-Al 2 O 3 (1 –1 0 2) surfaces (~15% to ~28% at 10 –7 M, and ~1% to ~7% at 10 –6 M) .The higher observed partitioning of Zn(II) (~28%) at the α-Al 2 O 3 (1 –1 0 2) surfaces compared to Pb(II) (~13%) in the mixed-metal-ion systems at the lowest concentration (10 –7 M) suggests that Zn(II) is slightly favored over Pb(II) for sorption sites on α-Al 2 O 3 (1 –1 0 2) surfaces under our experimental conditions.

58 GEOSCIENCES↗
DOE OSTI2015

Equilibrium water and solute uptake in silicone hydrogels

Equilibrium water content of and solute partitioning in silicone hydrogels (SiHys) are investigated using gravimetric analysis, fluorescence confocal laser-scanning microscopy (FCLSM), and back extraction with UV/Vis-absorption spectrophotometry. Synthesized silicone hydrogels consist of silicone monomer, hydrophilic monomer, cross-linking agent, and triblock-copolymer macromer used as an amphiphilic compatibilizer to prevent macrophase separation. In all cases, immiscibility of the silicone and hydrophilic polymers results in microphase-separated morphologies. To investigate solute uptake in each of the SiHy microphases, equilibrium partition coefficients are obtained for two hydrophilic solutes (i.e., theophylline and caffeine dissolved in aqueous phosphate-buffered saline) and two oleophilic solutes (i.e., Nile Red and Bodipy Green dissolved in silicone oil), respectively. Measured water contents and aqueous-solute partition coefficients increase linearly with increasing solvent-free hydrophilic-polymer volume fraction. Conversely, oleophilic-solute partition coefficients decrease linearly with rising solvent-free hydrophilic-polymer volume fraction (i.e., decreasing hydrophobic silicone-polymer fraction). In this paper, we quantitatively predict equilibrium SiHy water and solute uptake assuming that water and aqueous solutes reside only in hydrophilic microdomains, whereas oleophilic solutes partition predominately into silicone microdomains. Predicted water contents and solute partition coefficients are in excellent agreement with experiment. Our new procedure, discussed in this paper, permits a priori estimation of SiHy water contents and solute partition coefficients based solely on properties of silicone and hydrophilic homopolymer hydrogels, eliminating the need for further mixed-polymer-hydrogel experiments.

Liu, D. E.↗
NASA NTRS1994

Local performance optimization for a class of redundant eight-degree-of-freedom manipulators

Local performance optimization for joint limit avoidance and manipulability maximization (singularity avoidance) is obtained by using the Jacobian matrix pseudoinverse and by projecting the gradient of an objective function into the Jacobian null space. Real-time redundancy optimization control is achieved for an eight-joint redundant manipulator having a three-axis spherical shoulder, a single elbow joint, and a four-axis spherical wrist. Symbolic solutions are used for both full-Jacobian and wrist-partitioned pseudoinverses, partitioned null-space projection matrices, and all objective function gradients. A kinematic limitation of this class of manipulators and the limitation's effect on redundancy resolution are discussed. Results obtained with graphical simulation are presented to demonstrate the effectiveness of local redundant manipulator performance optimization. Actual hardware experiments performed to verify the simulated results are also discussed. A major result is that the partitioned solution is desirable because of low computation requirements. The partitioned solution is suboptimal compared with the full solution because translational and rotational terms are optimized separately; however, the results show that the difference is not significant. Singularity analysis reveals that no algorithmic singularities exist for the partitioned solution. The partitioned and full solutions share the same physical manipulator singular conditions. When compared with the full solution, the partitioned solution is shown to be ill-conditioned in smaller neighborhoods of the shared singularities.

Williams, Robert L., II↗
NASA NTRS1997

HARP: A Dynamic Inertial Spectral Partitioner

Partitioning unstructured graphs is central to the parallel solution of computational science and engineering problems. Spectral partitioners, such recursive spectral bisection (RSB), have proven effecfive in generating high-quality partitions of realistically-sized meshes. The major problem which hindered their wide-spread use was their long execution times. This paper presents a new inertial spectral partitioner, called HARP. The main objective of the proposed approach is to quickly partition the meshes at runtime in a manner that works efficiently for real applications in the context of distributed-memory machines. The underlying principle of HARP is to find the eigenvectors of the unpartitioned vertices and then project them onto the eigerivectors of the original mesh. Results for various meshes ranging in size from 1000 to 100,000 vertices indicate that HARP can indeed partition meshes rapidly at runtime. Experimental results show that our largest mesh can be partitioned sequentially in only a few seconds on an SP2 which is several times faster than other spectral partitioners while maintaining the solution quality of the proven RSB method. A parallel WI version of HARP has also been implemented on IBM SP2 and Cray T3E. Parallel HARP, running on 64 processors SP2 and T3E, can partition a mesh containing more than 100,000 vertices into 64 subgrids in about half a second. These results indicate that graph partitioning can now be truly embedded in dynamically-changing real-world applications.

Simon, Horst D.↗
NASA NTRS2013

Methods and Systems for Authorizing an Effector Command in an Integrated Modular Environment

Methods and systems are provided for authorizing a command of an integrated modular environment in which a plurality of partitions control actions of a plurality of effectors is provided. A first identifier, a second identifier, and a third identifier are determined. The first identifier identifies a first partition of the plurality of partitions from which the command originated. The second identifier identifies a first effector of the plurality of effectors for which the command is intended. The third identifier identifies a second partition of the plurality of partitions that is responsible for controlling the first effector. The first identifier and the third identifier are compared to determine whether the first partition is the same as the second partition for authorization of the command.

Sunderland, Dean E.↗
NASA NTRSDate not supplied

Mitigating Grazing Flow Impedance Eduction Errors in Additively Manufactured Porous Liners

Additively manufactured porous metamaterials, including triply periodic minimal surface (TPMS) cores, are promising candidates for aeroengine liners but often behave as extended-reacting treatments under grazing flow. Standard impedance eduction procedures assume locally-reacting behavior and can yield physically inconsistent results for such materials. This study evaluates internal partitions (thin solid walls inserted at regular intervals along the liner’s streamwise extent) as a means of suppressing internal streamwise propagation to improve eduction consistency. Six TPMS configurations were tested in the NASA Langley Grazing Flow Impedance Tube (GFIT) at partition spacings of 4′′, 2′′, and 1′′, as well as unpartitioned, and at Mach numbers up to 0.3. For most geometries, 2′′ partition spacing eliminated impedance discontinuities and substantially improved Prony correlation, though effectiveness varied with core topology. Partitions also altered the acoustic response of the liners: resistance increased, resonance frequencies shifted downward, and peak attenuation decreased while bandwidth broadened in some cases. Because partitions modify the liner itself, the educed impedance characterizes the partitioned system rather than the original unpartitioned core. These results establish partitioning as a practical pathway toward liners that are more compatible with standard eduction methods, while demonstrating that the intervention is itself an acoustic design change.

liners↗
DOE OSTI2017

A physics-motivated Centroidal Voronoi Particle domain decomposition method

In this paper, we propose a novel domain decomposition method for large-scale simulations in continuum mechanics by merging the concepts of Centroidal Voronoi Tessellation (CVT) and Voronoi Particle dynamics (VP). The CVT is introduced to achieve a high-level compactness of the partitioning subdomains by the Lloyd algorithm which monotonically decreases the CVT energy. The number of computational elements between neighboring partitioning subdomains, which scales the communication effort for parallel simulations, is optimized implicitly as the generated partitioning subdomains are convex and simply connected with small aspect-ratios. Moreover, Voronoi Particle dynamics employing physical analogy with a tailored equation of state is developed, which relaxes the particle system towards the target partition with good load balance. Since the equilibrium is computed by an iterative approach, the partitioning subdomains exhibit locality and the incremental property. Numerical experiments reveal that the proposed Centroidal Voronoi Particle (CVP) based algorithm produces high-quality partitioning with high efficiency, independently of computational-element types. Thus it can be used for a wide range of applications in computational science and engineering.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Precision microstate counting for the entropy of wrapped M5-branes

We study the large N expansion of twisted partition functions of 3d N = 2 superconformal field theories arising from N M5-branes wrapped on a hyperbolic 3- manifold, M 3 . Via the 3d-3d correspondence, the partition functions of these 3d N = 2 superconformal field theories are related to simple topological invariants on the 3-manifold. The partition functions can be expressed using only classical and one-loop perturbative invariants of PSL(N, C) Chern-Simons theory around irreducible flat connections on M 3 . Using mathematical results on the asymptotics of the invariants, we compute the twisted partition functions in the large N limit including perturbative corrections to all orders in 1/N . Surprisingly, the perturbative expansion terminates at finite order. The leading part of the partition function is of order N 3 and agrees with the Bekenstein-Hawking entropy of the dual black holes. The subleading part, in particular the log N -terms in the field theory partition function is found to precisely match the one-loop quantum corrections in the dual eleven dimensional supergravity. The field theory results of other terms in 1/N provide a stringent prediction for higher order corrections in the holographic dual, which is M-theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Anion Selectivities in Zwitterion Grafted Nanopores: Effect of Zwitterion Architecture

The separation of ions of similar charge is a crucial challenge in many applications, from water treatment to precious metal recovery. Membranes with cross-linked zwitterionic amphiphilic copolymer (ZAC-X) selective layers, which feature self-assembled, zwitterion-lined nanodomains for permeation, offer unique permselectivity between monovalent anions (e.g. $\mathrm{Cl^-}$/$\mathrm{F^-}$). This has motivated studies on the mechanisms of transport and selectivity in this family of materials. In this study, we conducted molecular dynamics simulations of aqueous salt solutions within zwitterion-functionalized nanopores to elucidate the influence of dipole orientation of the ZI ligands on anion diffusivities, partitioning, and permeabilities. Here, our model compares systems with contrasting ZI organization: surface-cation-anion ($\mathrm{S\text{-}ZI^{+}\text{-}ZI^{-}}$, Motif A) and surface-anion-cation ($\mathrm{S\text{-}ZI^{-}\text{-}ZI^{+}}$, Motif B). Our results reveal that Motif A exhibits less pronounced ion pairing due to a spatial separation in the radial profiles of cations and anions. Motif B demonstrates prominent ion pairing for smaller anions owing to their overlap with cation distributions. Further, our potential of mean force profiles reveal that anion partitioning increases with anion size in both ligand motifs, whereas Motif B exhibits significantly higher partitioning selectivity towards larger anions compared to Motif A. Our results for ion diffusivities show that the self-diffusivities of both anions and cations are lower for Motif B compared to Motif A. Such trends in anion partitioning and diffusivities can be explained by differences in the interactions and steric hindrance experienced by the anionic species in Motifs A and B. Finally, our results for anion permselectivity, obtained by combining partitioning and diffusivity, indicate that partitioning trends dominate over diffusivity trends. Consequently, anion permeability increases with anion size, and ligand Motif B yields much higher permselectivity towards larger anions compared to ligand Motif A.

anions↗
DOE OSTI2022

The Lithophile Element Budget of Earth's Core

Abstract The relative composition of Earth's core and mantle were set during core formation. By determining how elements partition between metal and silicate at high pressures and temperatures, measurements of the mantle composition and geophysical observations of the core can be used to understand the mechanisms by which Earth formed. Here we present the results of metal‐silicate partitioning experiments for a range of nominally lithophile elements (Al, Ca, K, Mg, O, Si, Th, and U) and S to 85 GPa and up to 5400 K. With our results and a compilation of literature data, we developed a parameterization for partitioning that accounts for compositional dependencies in both the metal and silicate phases. Using this parameterization in a range of planetary growth models, we find that, in general, lithophile element partitioning into the metallic phase is enhanced at high temperatures. The relative abundances of FeO, SiO 2 , and MgO in the mantle vary significantly between planetary growth models, and the mantle abundances of these elements can be used to provide important constraints on Earth's accretion. To match Earth's core mass and mantle composition, Earth's building blocks must have been enriched in Fe and depleted in Si compared with CI chondrites. Finally, too little Mg, Si, and O are partitioned into the core for precipitation of oxides to be a major source of energy for the geodynamo. In contrast, several ppb of U can be partitioned into the core at high temperatures, and this energy source must be accounted for in thermal evolution models.

Chidester, B. A.↗
DOE OSTI2023

A Fast and Scalable Genetic Algorithm-Based Approach for Planning of Microgrids in Distribution Networks

As a result of climate change, extreme weather events are occurring more frequently and with increasing impact. This trend poses a significant challenge for distribution utilities and system operators to ensure that there is uninterrupted power supply to critical loads in their networks; thus, the level of proactive preparation of the distribution system to be able to handle severe impacts of extreme weather events represents the system's resilience. One method that distribution system planners can use to prepare for future extreme events is to plan multiple microgrids which can use local generation as much as possible to supply critical loads. But partitioning an existing distribution system such that multiple feasible islands are planned and which are capable of supporting critical loads is still challenging for distribution systems - first, because of the size of the network graph partitioning problem and, second, because of the difficulty in properly formulating the desired attributes of such islands or microgrids. Therefore, this paper presents a genetic algorithm based approach that facilitates incorporating multiple objectives for grid partitioning by formulating two types of problems - node allocation and edge elimination - and it considers multiple topological and resilience-enhancing objectives. The performance of the proposed genetic algorithm-based approach is numerically evaluated on multiple test systems as well as on a real distribution feeder in Colorado, United States.

genetic algorithm↗
DOE OSTI2021

Evaluation of “Tight Oil” Well Performance and Completion Practices in the Powder River Basin - “Time Slice” Analysis

The objective of this paper is to assess how well completion practices and well performance have evolved over time (“time slices”) in the tight sands and shales of the Powder River Basin (PRB). This information can provide a foundation for helping operators define more effective well completion practices and thus optimize well performance in an emerging “tight oil” basin. To start, the authors assembled a “database” containing well completion practices, production data, and geologic information for more than 800 horizontal (Hz) wells targeting three “tight oil” formations -- Turner, Frontier, and Mowry--placed on production in the past dozen years. To control for the impact of geologic and reservoir properties on well performance, the authors defined 12 geologically distinct areas (“partitions”) for the Turner, Frontier, and Mowry Shale in the Powder River Basin (4 partitions in each formation). This paper discusses the methodology for establishing “time slices” for each partition within each of the three “tight oil” formations, including (1) taking out, to the extent practical, the effects of geology by partitioning the three “tight oil” formations based on their geologic parameters; (2) using type curves and estimated ultimate recoveries (EURs) to establish a reliable measure of well performance; and (3) rigorously inspecting the production and well completion data to assure a quality dataset. Partition #2, a high thermal maturity area of the Frontier Sandstone in the western Powder River Basin, helps illustrate the results of the study. Using a dataset of 55 Hz wells, the study found that well performance has steadily improved, with oil EURs increasing from 180 MBbl in 2012-13 to 290 MBbl in 2018-19. Much of this improvement was due to the use of longer Hz laterals, increasing notably from 3,765 ft in 2012-13 to 10,260 ft in 2018-19. More intensive completion practices contributed, as well. For example, the number of frac stages more than doubled, from 17 to 35, and proppant concentrations increased from 1,060 lbs/ft to 1,320 lbs/ft. Finally, the data show diminishing returns to longer laterals and more intensive completion practices. For example, the key performance measure of oil EUR per 1,000 ft of lateral is decreasing. For 2012-13, Hz wells recovered 50 MBbl of oil per 1,000 ft of lateral while the more recent 2018-19 Hz wells only provide 30 MBbl of oil per 1,000 ft of lateral. Considerable insight can be gained by using “time slices” and geologic partitioning to better understand the relationship between changes in well drilling and completion practices and changes in well performance in emerging “tight oil” plays. The results from this study can also serve as a foundation for subsequent, more intense efforts involving data analytics for defining more optimum well completion practices targeting specified geologic settings and formations.

02 PETROLEUM↗
DOE OSTI2024

3d gravity from Virasoro TQFT: Holography, wormholes and knots

We further develop the description of three-dimensional quantum gravity with negative cosmological constant in terms of Virasoro TQFT formulated in our previous paper [SciPost Phys. 15, 151 (2023)]. We compare the partition functions computed in the Virasoro TQFT formalism to the semiclassical evaluation of Euclidean gravity partition functions. This matching is highly non-trivial, but can be checked directly in some examples. We then showcase the formalism in action, by computing the gravity partition functions of many relevant topologies. For holographic applications, we focus on the partition functions of Euclidean multi-boundary wormholes with three-punctured spheres as boundaries. This precisely quantifies the higher moments of the structure constants in the proposed ensemble boundary dual and subjects the proposal to thorough checks. Finally, we investigate in detail the example of the figure eight knot complement as a hyperbolic 3-manifold. We show that the Virasoro TQFT partition function is identical to the partition function computed in Teichmüller theory, thus giving strong evidence for the equivalence of these TQFTs. We also show how to produce a large class of manifolds via Dehn surgery on the figure eight knot.

Collier, Scott (ORCID:0000000286476653)↗
DOE OSTI2020

An Eight-County Appraisal of the San Andres Residual Oil Zone (ROZ) 'Fairway' of the Permian Basin

This document assesses the size and distribution of the oil resource in an eight-county portion of the San Andres residual oil zone (ROZ) fairway in the Permian Basin. Using well log analysis, the study divided the ROZ into partitions, developed a database of geologic properties for each partition and estimated the oil in place in each partition. The study then used the FE/NETL CO 2 Prophet Model to estimate the oil that could be produced and CO 2 stored from applying CO 2 EOR to each partition. With the FE/NETL Onshore CO 2 EOR Cost Model, the commercially viable partitions were identified as those that could produce oil and store CO 2 economically at an oil price of $75/STB. The remaining geologically viable partitions could use CO 2 EOR to store CO 2 with production of oil to offset some of the costs. The database used for this study, and a report describing the database is available on NETL's website under the Collection Name Eight-County San Andres ROZ Appraisal.

02 PETROLEUM↗
DOE OSTI2020

A Four-County Appraisal of the San Andres Residual Oil Zone (ROZ) 'Fairway' of the Permian Basin

This document assesses the size and distribution of the oil resource in a four-county portion of the San Andres residual oil zone (ROZ) fairway in the Permian Basin. Using well log analysis, the study divided the ROZ into partitions, developed a database of geologic properties for each partition and estimated the oil in place in each partition. The study then used the FE/NETL CO 2 Prophet Model to estimate the oil that could be produced and CO 2 stored from applying CO 2 EOR to each partition. With the FE/NETL Onshore CO 2 EOR Cost Model, the commercially viable partitions were identified as those that could produce oil and store CO 2 economically at an oil price of $75/STB. The remaining geologically viable partitions could use CO 2 EOR to store CO 2 with production of oil to offset some of the costs. The database used for this study, and a report describing the database is available on NETL's website under the Collection Name: Four-County San Andres ROZ Appraisal.

02 PETROLEUM↗
NASA NTRS1978

Experimental investigations of trace element fractionation in iron meteorites. I - Early results

Experimental procedures for measuring trace element partitioning among metal and sulfide and silicate phases are described, and solid metal/liquid metal partition coefficients for minor and trace elements in the Fe-Ni system at 5 to 14% Ni are reported. The bulk compositions desired are homogenized at superliquidus temperature for 15-24 hours, held at a temperature in the solid/liquid two phase region for about 24 hours, and quenched to freeze in the equilibrium compositions. Run products are analyzed by electron microprobe. With the exception of Cr, all preliminary partition coefficients obtained are in the same sense as values derived from iron meteorites. The partition coefficients for Cr in solid metal/liquid metal and metal/troilite systems suggest that IIIAB and main group pallasites equilibrated with 9-22% troilite. A second method which makes it possible to place upper and lower limits on the partition coefficient by holding part of the sample at subliquidus and part at superliquidus temperatures, yielded significantly different results for the two metals tested (Au and Pt) from those obtained by the first method, demonstrating the importance of a close approach to equilibrium before using experimentally-determined partition coefficients to test empirical differentiation models for iron meteorites.

Bild, R. W.↗