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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Development of a new generation of quench and partitioning steels: Influence of processing parameters on texture, nanoindentation, and mechanical properties

A novel quenching and partitioning process (Q&P) including the hot stamping (HS) process was studied, using two stamping temperatures (750 °C and 800 °C) and two quenching temperatures (318 °C and 328 °C). This combination is here called Hot Stamping and Quenching and Partitioning process (HSQ&P). The partitioning step was performed at 400 °C for 100 s in all cycles. Microstructural features were comprehensively studied using electron backscattered diffraction and nanoindentation techniques. HSQ&P samples showed a good combination of ductility and high-strength due to the presence of: retained austenite, inter-critical ferrite with low stored internal strain energy, grain refinement via DIFT-effect (deformation induced ferrite transformation), martensite, and bainite. Significant internal stress relief was caused by carbon partitioning, which was induced by the DIFT-effect and the partitioning stage. This also led to a considerable stored energy, which was characterized by the Kernel average dislocation and geometrically necessary dislocation analysis. In addition, predominant {110}//strain direction crystallographic texture was identified, which promotes slip deformation and enhances the mechanical properties. Moreover, remarkable amounts of fine film-like retained austenite oriented along compact crystallographic directions (i.e., $\langle$111$\rangle$ and $\langle$112$\rangle$) were observed. Finally, subsize tensile test verified the optimum mechanical behavior of HSQ&P specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Semi‐Mechanistic Model for Partitioning Evapotranspiration Reveals Transpiration Dominates the Water Flux in Drylands

Abstract Popular evapotranspiration (ET) partitioning methods make assumptions that might not be well‐suited to dryland ecosystems, such as high sensitivity of plant water‐use efficiency (WUE) to vapor pressure deficit (VPD). Our objectives were to (a) create an ET partitioning model that can produce fine‐scale estimates of transpiration (T) in drylands, and (b) use this approach to evaluate how climate controls T and WUE across ecosystem types and timescales along a dryland aridity gradient. We developed a novel, semi‐mechanistic ET partitioning method using a Bayesian approach that constrains abiotic evaporation using process‐based models, and loosely constrains time‐varying WUE within an autoregressive framework. We used this method to estimate daily T and weekly WUE across seven dryland ecosystem types and found that T dominates ET across the aridity gradient. Then, we applied cross‐wavelet coherence analysis to evaluate the temporal coherence between focal response variables (WUE and T/ET) and environmental variables. At yearly scales, we found that WUE at less arid, higher elevation sites was primarily limited by atmospheric moisture demand, and WUE at more arid, lower elevation sites was primarily limited by moisture supply. At sub‐yearly timescales, WUE and VPD were sporadically correlated. Hence, ecosystem‐scale dryland WUE is not always sensitive to changes in VPD at short timescales, despite this being a common assumption in many ET partitioning models. This new ET partitioning method can be used in dryland ecosystems to better understand how climate influences physically and biologically driven water fluxes.

Environmental Sciences & Ecology↗
DOE OSTI2016

Size-dependent forced PEG partitioning into channels: VDAC, OmpC, and α-hemolysin

Significance With consequences for the selective partitioning of large molecules in cells, polymer partitioning into nanopores is instructive for single-molecule sensing as well as for polymer-assisted transport and packaging. Here we detect and analyze not only passive but also forced size-dependent partitioning of binary mixtures of differently sized PEGs. We probe three structurally different channels exhibiting forced partitioning that can be understood conceptually as well as quantitatively within a “polymers-pushing-polymers” model, allowing good estimates for the size-dependent pore penetration energy differences. Beyond proof of concept, forced partitioning in cells can now be recognized and used as a new tool for molecule-selective transport and active osmotically regulated packaging.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Entanglement spectrum of a random partition: Connection with the localization transition

We study the entanglement spectrum of a translationally invariant lattice system under a random partition, implemented by choosing each site to be in one subsystem with probability p ϵ[0,1]. We apply this random partitioning to a translationally invariant (i.e., clean) topological state, and argue on general grounds that the corresponding entanglement spectrum captures the universal behavior about its disorder-driven transition to a trivial localized phase. Specifically, as a function of the partitioning probability p , the entanglement Hamiltonian H A must go through a topological phase transition driven by the percolation of a random network of edge states. For example, we analytically derive the entanglement Hamiltonian for a one-dimensional topological superconductor under a random partition, and demonstrate that its phase diagram includes transitions between Griffiths phases. We discuss potential advantages of studying disorder-driven topological phase transitions via the entanglement spectra of random partitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Spectral-partitioned Kohn-Sham density functional theory

Here we introduce a general, variational scheme for systematic approximation of a given Kohn-Sham free-energy functional by partitioning the density matrix into distinct spectral domains, each of which may be spanned by an independent diagonal representation without requirement of mutual orthogonality. It is shown that by generalizing the entropic contribution to the free energy to allow for independent representations in each spectral domain, the free energy becomes an upper bound to the exact (unpartitioned) Kohn-Sham free energy, attaining this limit as the representations approach Kohn-Sham eigenfunctions. A numerical procedure is devised for calculation of the generalized entropy associated with spectral partitioning of the density matrix. The result is a powerful framework for Kohn-Sham calculations of systems whose occupied subspaces span multiple energy regimes. As a case in point, we apply the proposed framework to warm- and hot-dense matter described by finite-temperature density functional theory, where at high energies the density matrix is represented by that of the free-electron gas, while at low energies it is variationally optimized. We derive expressions for the spectral-partitioned Kohn-Sham Hamiltonian, atomic forces, and macroscopic stresses within the projector-augmented wave (PAW) and the norm-conserving pseudopotential methods. It is demonstrated that at high temperatures, spectral partitioning facilitates accurate calculations at dramatically reduced computational cost. Moreover, as temperature is increased, fewer exact Kohn-Sham states are required for a given accuracy, leading to further reductions in computational cost. Finally, it is shown that standard multiprojector expansions of electronic orbitals within atomic spheres in the PAW method lack sufficient completeness at high temperatures. Spectral partitioning provides a systematic solution for this fundamental problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Efficient Hierarchical State Vector Simulation of Quantum Circuits via Acyclic Graph Partitioning

Early but promising results in quantum computing have been enabled by the concurrent development of quantum algorithms, devices, and materials. Classical simulation of quantum programs has enabled the design and analysis of algorithms and implementation strategies targeting current and anticipated quantum device architectures. In this paper, we present a graph-based approach to achieve efficient quantum circuit simulation. Our approach involves partitioning the graph representation of a given quantum circuit into sub-graphs/circuits that exhibit better data locality. Simulation of each sub-circuit is organized hierarchically, with the iterative construction and simulation of smaller state vectors, improving overall performance. Also, this partitioning reduces the number of passes through data, improving the total computation time. We present three partitioning strategies and observe that acyclic graph partitioning typically results in the best time-to-solution. In contrast, other strategies reduce the partitioning time at the expense of potentially increased simulation times. Experimental evaluation demonstrates the effectiveness of our approach.

Fang, Bo↗
DOE OSTI2018

Partitioning Models for Scaling Parallel Sparse Matrix-Matrix Multiplication

We investigate outer-product--parallel, inner-product--parallel, and row-by-row-product--parallel formulations of sparse matrix-matrix multiplication (SpGEMM) on distributed memory architectures. For each of these three formulations, we propose a hypergraph model and a bipartite graph model for distributing SpGEMM computations based on one-dimensional (1D) partitioning of input matrices. Here, we also propose a communication hypergraph model for each formulation for distributing communication operations. The computational graph and hypergraph models adopted in the first phase aim at minimizing the total message volume and balancing the computational loads of processors, whereas the communication hypergraph models adopted in the second phase aim at minimizing the total message count and balancing the message volume loads of processors. That is, the computational partitioning models reduce the bandwidth cost and the communication hypergraph models reduce the latency cost. Our extensive parallel experiments on up to 2048 processors for a wide range of realistic SpGEMM instances show that although the outer-product--parallel formulation scales better, the row-by-row-product--parallel formulation is more viable due to its significantly lower partitioning overhead and competitive scalability. For computational partitioning models, our experimental findings indicate that the proposed bipartite graph models are attractive alternatives to their hypergraph counterparts because of their lower partitioning overhead. Finally, we show that by reducing the latency cost besides the bandwidth cost through using the communication hypergraph models, the parallel SpGEMM time can be further improved up to 32%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

TDAG: Tree-based Directed Acyclic Graph Partitioning for Quantum Circuits

We propose the Tree-based Directed Acyclic Graph (TDAG) partitioning for quantum circuits, a novel quantum circuit partitioning method which partitions circuits by viewing them as a series of binary trees and selecting the tree containing the most gates. TDAG produces results of comparable quality (number of partitions) to an existing method called ScanPartitioner (an exhaustive search algorithm) with an 95% average reduction in execution time. Furthermore, TDAG improves compared to a faster partitioning method called QuickPartitioner by 38% in terms of quality of the results with minimal overhead in execution time.

Clark, Joseph↗
DOE OSTI2023

Eu speciation in apatite at 1 bar: An experimental study of valence-state partitioning by XANES, lattice strain, and Eu/Eu* in basaltic systems

Abstract Partition coefficients for rare earth elements (REEs) between apatite and basaltic melt were determined as a function of oxygen fugacity (fO2; iron-wüstite to hematite-magnetite buffers) at 1 bar and between 1110 and 1175 °C. Apatite-melt partitioning data for REE3+ (La, Sm, Gd, Lu) show near constant values at all experimental conditions, while bulk Eu becomes more incompatible (with an increasing negative anomaly) with decreasing fO2. Experiments define three apatite calibrations that can theoretically be used as redox sensors. The first, a XANES calibration that directly measures Eu valence in apatite, requires saturation at similar temperature-composition conditions to experiments and is defined by: ( E u 3 + ∑ E u ) Apatite = 1 1 + 10 - 0.10 ± 0.01 × l o g ⁡ ( f o 2 ) - 1.63 ± 0.16 . The second technique involves analysis of Sm, Eu, and Gd in both apatite and coexisting basaltic melt (glass), and is defined by: ( Eu E u * ) D Sm × Gd = 1 1 + 10 - 0.15 ± 0.03 × l o g ⁡ ( f o 2 ) - 2.46 ± 0.41 . The third technique is based on the lattice strain model and also requires analysis of REE in both apatite and basalt. This calibration is defined by ( Eu E u * ) D lattice strain = 1 1 + 10 - 0.20 ± 0.03 × l o g ⁡ ( f o 2 ) - 3.03 ± 0.42 . The Eu valence-state partitioning techniques based on (Sm×Gd) and lattice strain are virtually indistinguishable, such that either methodology is valid. Application of any of these calibrations is best carried out in systems where both apatite and coexisting glass are present and in direct contact with one another. In holocrystalline rocks, whole rock analyses can be used as a guide to melt composition, but considerations and corrections must be made to either the lattice strain or Sm×Gd techniques to ensure that the effect of plagioclase crystallization either prior to or during apatite growth can be removed. Similarly, if the melt source has an inherited either a positive or negative Eu anomaly, appropriate corrections must also be made to lattice strain or Sm×Gd techniques that are based on whole rock analyses. This being the case, if apatite is primary and saturates from the parent melt early during the crystallization sequence, these corrections may be minimal. The partition coefficients for the REE between apatite and melt range from a maximum DEu3+ = 1.67 ± 0.25 (as determined by lattice strain) to DLu3+ = 0.69 ± 0.10. The REE partition coefficient pattern, as observed in the Onuma diagram, is in a fortuitous situation where the most compatible REE (Eu3+) is also the polyvalent element used to monitor fO2. These experiments provide a quantitative means of assessing Eu anomalies in apatite and how they be used to constrain the oxygen fugacity of silicate melts.

Geochemistry & Geophysics↗
DOE OSTI2013

PiTS-1: Carbon Partitioning in Loblolly Pine after 13C Labeling and Shade Treatments

The Partitioning in Trees and Soil (PiTS) task was established with the objective of improving the C partitioning routines in existing ecosystem models by exploring mechanistic model representations of partitioning tested against field observations. We used short-term field manipulations of C flow, through 13CO2 labeling, canopy shading and stem girdling, to dramatically alter C partitioning, and resultant data are being used to test model representation of C partitioning processes in the Community Land Model (CLM4 or CLM4.5). The research was conducted on individual trees within a small existing stand of planted Pinus taeda L.(loblolly pine) on the University of Tennessee Forest Resources Research and Education Center in Oak Ridge, Tennessee.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Modeling kinetic partitioning of secondary organic aerosol and size distribution dynamics: representing effects of volatility, phase state, and particle-phase reaction

Evidence is mounting that the majority of the climatically active aerosols are produced through the growth of smaller particles via secondary organic aerosol (SOA) formation from gas-to-particle conversion of anthropogenic and biogenic volatile organic compounds (VOCs). The timescale of SOA partitioning and the associated size distribution dynamics are expected to depend on the gas-phase oxidation of the precursor VOCs and their products, volatility of these organic solutes, composition and phase state of the pre-existing particles, and diffusivity and reactivity of the solute within the particle phase. This paper describes a new framework for modeling kinetic gas-particle partitioning of SOA, with an analytical treatment for the diffusion-reaction process within the particle phase. The formulation is amenable for eventual use in regional and global climate models, although it currently awaits implementation of the actual particle-phase reactions that are important for SOA formation. In the present work, the model is applied to investigate the competitive growth dynamics of the Aitken and accumulation mode particles while the Kelvin effect and coagulation are neglected for simplicity. The timescale of SOA partitioning and evolution of number and composition size distributions are evaluated for a range of solute volatilities (C*), particle-phase bulk diffusivities (Db), and particle-phase reactivity, as exemplified by a pseudo-first-order rate constant (kc). Results show that irreversible condensation of non-volatile organic vapors (equivalent to ) produces significant narrowing of the size distribution. At the other extreme, non-reactive partitioning of semi-volatile organic vapors is volume-controlled in which the final (equilibrium) size distribution simply shifts to the right on the diameter axis while its shape remains unchanged. However, appreciable narrowing of the size distribution may occur when the pre-existing particles are highly viscous semi-solids such that small particles reach quasi-equilibrium much faster than the large ones. In the case of reactive partitioning (finite ), the size distribution experiences permanent narrowing, which is especially pronounced for Db < 10-13 cm2 s-1 and kc > 0.01 s-1. As a result, both number and composition size distributions are needed to effectively constrain and evaluate the next generation of SOA models that treat phase state thermodynamics, particle-phase diffusion and particle-phase chemical reactions.

Zaveri, Rahul A.↗
DOE OSTI2017

Effects of gas–wall partitioning in Teflon tubing and instrumentation on time-resolved measurements of gas-phase organic compounds

Recent studies have demonstrated that organic compounds can partition from the gas phase to the walls in Teflon environmental chambers and that the process can be modeled as absorptive partitioning. Here these studies were extended to investigate gas–wall partitioning of organic compounds in Teflon tubing and inside a proton-transfer-reaction mass spectrometer (PTR-MS) used to monitor compound concentrations. Rapid partitioning of C 8 –C 14 2-ketones and C 11 –C 16 1-alkenes was observed for compounds with saturation concentrations ( c * ) in the range of 3 × 10 4 to 1 × 10 7 µg m -3 , causing delays in instrument response to step-function changes in the concentration of compounds being measured. These delays vary proportionally with tubing length and diameter and inversely with flow rate and c * . The gas–wall partitioning process that occurs in tubing is similar to what occurs in a gas chromatography column, and the measured delay times (analogous to retention times) were accurately described using a linear chromatography model where the walls were treated as an equivalent absorbing mass that is consistent with values determined for Teflon environmental chambers. The effect of PTR-MS surfaces on delay times was also quantified and incorporated into the model. The model predicts delays of an hour or more for semivolatile compounds measured under commonly employed conditions. These results and the model can enable better quantitative design of sampling systems, in particular when fast response is needed, such as for rapid transients, aircraft, or eddy covariance measurements. They may also allow estimation of c * values for unidentified organic compounds detected by mass spectrometry and could be employed to introduce differences in time series of compounds for use with factor analysis methods. Best practices are suggested for sampling organic compounds through Teflon tubing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Ductility normalized-strain-range partitioning life relations for creep-fatigue life predictions

Techniques utilizing strainrange partitioning may be used to estimate the effects of the environment on the high-temperature, low-cycle, creep-fatigue resistance of alloys. Three levels of ductility-normalized strainrange-partitioning life relations are discussed: (1) strainrange partitioning relations from ductility data, (2) strainrange partitioning relations scaled by ductility ratios, and (3) strainrange partitioning life relations with measured PP lines. The procedures have demonstrated good agreement with available creep-fatigue data.

Halford, G. R.↗
NASA NTRS1979

Dominant partition method

By use of the L'Huillier, Redish, and Tandy (LRT) wave function formalism, a partially connected method, the dominant partition method (DPM) is developed for obtaining few body reductions of the many body problem in the LRT and Bencze, Redish, and Sloan (BRS) formalisms. The DPM maps the many body problem to a fewer body one by using the criterion that the truncated formalism must be such that consistency with the full Schroedinger equation is preserved. The DPM is based on a class of new forms for the irreducible cluster potential, which is introduced in the LRT formalism. Connectivity is maintained with respect to all partitions containing a given partition, which is referred to as the dominant partition. Degrees of freedom corresponding to the breakup of one or more of the clusters of the dominant partition are treated in a disconnected manner. This approach for simplifying the complicated BRS equations is appropriate for physical problems where a few body reaction mechanism prevails.

Dixon, R. M.↗
NASA NTRS1980

Crystal/liquid partitioning in augite - Effects of cooling rate

The partitioning of major and minor elements between augite and melt was determined as a function of cooling rate for two high-titanium basalt compositions. The results of this study of lunar rock systems 10017 and 75055 were compared with the results of other kinetic studies of augite-liquid partitioning in other rock systems. It was found that the partitioning of major elements (i.e., Ca, Fe, Mg) is essentially rate independent and is insensitive to bulk rock composition and to the nature and order of appearance of coexisting phases for cooling rates of less than 100 C/hr. The partitioning behavior of minor elements (i.e., Al, Cr, Ti) for the same range of cooling rates is complex, being dependent on cooling rate and bulk rock composition. Consideration of these factors is important when augite chemistry and/or partitioning behavior are used in modeling certain magmatic processes or in estimating the thermal history of basaltic rocks.

Gamble, R. P.↗
NASA NTRS1983

Experimental investigation of the partitioning of phosphorus between metal and silicate phases - Implications for the earth, moon and eucrite parent body

An experimental study is reported of the partitioning of Phosphorus between solid metal and basaltic silicate liquid as a function of temperature and oxygen fugacity and of the implications for the earth, moon and eucrite parent body (EPB). The relationship established between the partition coefficient and the fugacity is given at 1190 C by log D(P) = -1.12 log fO2 - 15.95 and by log D(P) = -1.53 log fO2 17.73 at 1300 C. The partition coefficient D(P) was determined, and it is found to be consistent with a valence state of 5 for P in the molten silicate. Using the determined coefficient the low P/La ratios of the earth, moon, and eucrites relative to C1 chondrites can be explained. The lowering of the P/La ratio in the eucrites relative to Cl chondrite by a factor of 40 can be explained by partitioning P into 20-25 wt% sulfur-bearing metallic liquid corresponding to 5-25% of the total metal plus silicate system. The low P/La and W/La ratios in the moon may be explained by the partitioning of P and W into metal during formation of a small core by separation of liquid metal from silicate at low degrees of partial melting of the silicates. These observations are consistent with independent formation of the moon and the earth.

Newsom, H. E.↗
NASA NTRS1984

Problems with the process partitioning theory of stratocumulus entrainment

Three different approaches to partitioning were proposed. Ball (1960), Lilly (1968), and Deardorff et al. (1969, 1974) considered the sign of the net buoyancy flux at each level. If the net flux is positive, it is counted as TKE producing; otherwise, it is counted as TKE consuming. This approach can be called Eulerian partitioning. The second approach can be called process partitioning. It is assumed that the various processes acting in concert each produce and consume the same energy as if they acted independently (Manins and Turner, 1978). The total rates of TKE production and consumption are obtained by summing the effects of all the forcing processes. The third approach is Lagrangian partitioning. Each air parcel is considered as either producing or consuming TKE, according to the sign of the product of its density and vertical velocity anomalies. Stage and Businger (1981a,b) have applied process partitioning to the cloud topped mixed layer. One of the most important processes influencing entrainment into such a layer is cloud top radiative cooling. The production and consumption due to entrainment and radiative cooling are thus closely related. Model results are sensitive to the choice of formulation.

Randall, D. A.↗
NASA NTRS1984

Purification of biomaterials by phase partitioning

A technique which is particularly suited to microgravity environments and which is potentially more powerful than electrophoresis is phase partitioning. Phase partitioning is purification by partitioning between the two immiscible aqueous layers formed by solution of the polymers poly(ethylene glycol) and dextran in water. This technique proved to be very useful for separations in one-g but is limited for cells because the cells are more dense than the phase solutions thus tend to sediment to the bottom of the container before reaching equilibrium with the preferred phase. There are three phases to work in this area: synthesis of new polymers for affinity phase partitioning; development of automated apparatus for ground-based separations; and design of apparatus for performing simple phase partitioning space experiments, including examination of mechanisms for separating phases in the absence of gravity.

Harris, J. M.↗