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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Aeolian Shear Stress Ratio Measurements within Mesquite-Dominated Landscapes of the Chihuahuan Desert, New Mexico, USA

A field study was conducted to ascertain the amount of protection that mesquite-dominated communities provide to the surface from wind erosion. The dynamics of the locally accelerated evolution of a mesquite/coppice dune landscape and the undetermined spatial dependence of potential erosion by wind from a shear stress partition model were investigated. Sediment transport and dust emission processes are governed by the amount of protection that can be provided by roughness elements. Although shear stress partition models exist that can describe this, their accuracy has only been tested against a limited dataset because instrumentation has previously been unable to provide the necessary measurements. This study combines the use of meteorological towers and surface shear stress measurements with Irwin sensors to measure the partition of shear stress in situ. The surface shear stress within preferentially aligned vegetation (within coppice dune development) exhibited highly skewed distributions, while a more homogenous surface stress was recorded at a site with less developed coppice dunes. Above the vegetation, the logarithmic velocity profile deduced roughness length (based on 10-min averages) exhibited a distinct correlation with compass direction for the site with vegetation preferentially aligned, while the site with more homogenously distributed vegetation showed very little variation in the roughness length. This distribution in roughness length within an area, defines a distribution of a resolved shear stress partitioning model based on these measurements, ultimately providing potential closure to a previously uncorrelated model parameter.

King, James↗
NASA NTRS2007

Seasonal Evolution and Interannual Variability of the Local Solar Energy Absorbed by the Arctic Sea Ice-Ocean System

The melt season of the Arctic sea ice cover is greatly affected by the partitioning of the incident solar radiation between reflection to the atmosphere and absorption in the ice and ocean. This partitioning exhibits a strong seasonal cycle and significant interannual variability. Data in the period 1998, 2000-2004 were analyzed in this study. Observations made during the 1997-1998 SHEBA (Surface HEat Budget of the Arctic Ocean) field experiment showed a strong seasonal dependence of the partitioning, dominated by a five-phase albedo evolution. QuikSCAT scatterometer data from the SHEBA region in 1999-2004 were used to further investigate solar partitioning in summer. The time series of scatterometer data were used to determine the onset of melt and the beginning of freezeup. This information was combined with SSM/I-derived ice concentration, TOVS-based estimates of incident solar irradiance, and SHEBA results to estimate the amount of solar energy absorbed in the ice-ocean system for these years. The average total solar energy absorbed in the ice-ocean system from April through September was 900 MJ m(sup -2). There was considerable interannual variability, with a range of 826 to 1044 MJ m(sup -2). The total amount of solar energy absorbed by the ice and ocean was strongly related to the date of melt onset, but only weakly related to the total duration of the melt season or the onset of freezeup. The timing of melt onset is significant because the incident solar energy is large and a change at this time propagates through the entire melt season, affecting the albedo every day throughout melt and freezeup.

Perovich, Donald K.↗
NASA NTRS2011

High Pressure and Temperature Core Formation as an Alternative to the "Late Veneer" Hypothesis

The highly siderophile elements (HSE; Re, Au and the Platinum Group Elements - Pd Pt, Rh, Ru, Ir, Os) are commonly utilized to constrain accretion processes in terrestrial differentiated bodies due to their affinity for FeNi metal [1]. These eight elements exhibit highly siderophile behavior, but nonetheless have highly diverse metal-silicate partition coefficients [2]. Therefore the near chondritic relative concentrations of HSEs in the terrestrial and lunar mantles, as well as some other bodies, are attributed to late accretion rather than core formation [1]. Evaluation of competing theories, such as high pressure metal-silicate partitioning or magma ocean hypotheses has been hindered by a lack of relevant partitioning data for this group of eight elements. In particular, systematic studies isolating the effect of one variable (e.g. temperature or melt compositions) are lacking. Here we undertake new experiments on all eight elements, using Fe metal and FeO-bearing silicate melts at fixed pressure, but variable temperatures. These experiments, as well as some additional planned experiments should allow partition coefficients to be more accurately calculated or estimated at the PT conditions and compositions at which core formation is thought to have occurred.

Righter, Kevin↗
NASA NTRS2014

Dynamic Airspace Configuration

In air traffic management systems, airspace is partitioned into regions in part to distribute the tasks associated with managing air traffic among different systems and people. These regions, as well as the systems and people allocated to each, are changed dynamically so that air traffic can be safely and efficiently managed. It is expected that new air traffic control systems will enable greater flexibility in how airspace is partitioned and how resources are allocated to airspace regions. In this talk, I will begin by providing an overview of some previous work and open questions in Dynamic Airspace Configuration research, which is concerned with how to partition airspace and assign resources to regions of airspace. For example, I will introduce airspace partitioning algorithms based on clustering, integer programming optimization, and computational geometry. I will conclude by discussing the development of a tablet-based tool that is intended to help air traffic controller supervisors configure airspace and controllers in current operations.

airspace↗
DOE OSTI2019

Core structured components and containers

A structural component with at least two side members has a support structure that includes a partition with multiple curved portions forming cells. The partition connects to the side members and extends between the side members at least partially along straight lines. The partition may extend along one or more straight lines from one side member to the other. One structural component is a container with a wall about the internal support structure. The container cells may be formed with a core structure. The core can include a permeable storage material and may be retained after formation, or may be removed. In some cases the container wall has generally planar surfaces, which may include surface undulations. Core structures are also provided for forming structural components. Formation can include casting a material about a core structure within a mold to form a partition extending between two or more sides.

Loukus, Adam R.↗
DOE OSTI2021

Fourier domain dynamic correction method for complex optical fringes in laser spectrometers

A method is provided for Fourier domain dynamic correction of optical fringes in a laser spectrometer. The method includes Fourier transforming a background spectrum contaminated with the optical fringes to obtain baseline fringes in a frequency domain. The method includes partitioning the baseline fringes in the frequency domain to obtain partitioned baseline fringes. The method includes reconstructing the partitioned baseline fringes as separate spectra. The method includes constructing a fitting model to approximate the background spectrum by assigning a first and a second free parameter to each of partitioned baseline fringe components to respectively allow for drift and amplitude adjustments during a fitting of the fitting model. The method includes applying the fitting model to a newly acquired spectrum to provide an interpretation of the newly acquired spectrum having a reduced influence of spectral contamination on concentration retrieval.

Teng, Cheyenne↗
DOE OSTI2019

Strain-Hardening Behavior of Dual-Phase Steel under Multistress States

The complexity and nonuniformity of microdeformation in high-strength dual-phase (DP) steels make it difficult to accurately predict the deformation processes in stamping. Here, in situ experiments under three kinds of stress states and a crystal plasticity finite element (CPFE) model were used to predict the strain-hardening behavior of DP steel. The microdeformation in various deformation stages was extracted from metallographs captured during in situ experiments to calculate the strain partitioning functions of each phase. Then, the multistress state mechanical behavior of DP steel was calculated based on the CPFE model combined with the strain partitioning functions of ferrite and martensite. The calculation results showed that (1) the CPFE model could accurately describe the load–stroke curves of the three experiments and that (2) the stress state had a significant effect on the strain partition ratio and the initial critical resolved shear stress of the material. In addition, the stress–strain curves of DP800 steel were predicted under six stress states; these curves did not coincide and had obvious deviations. Finally, the activity of the grain slip systems and the dislocation evolution were analyzed and discussed to predict the microdeformation and stress state effects on strain-hardening behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Modeling of three-dimensional surfaces using high-level canonical piecewise-linear functions in cylindrical coordinates

In this paper, the potential application of the high-level canonical piecewise-linear model in the field of three-dimensional visualization is proposed. This idea emerges from the premise that a three-dimensional surface can be modeled by a continuous two-dimensional function. In this regard, the main contribution consists in providing a methodology for the construction of such function. For this purpose, the well-known algorithm used in the high-level canonical piecewise-linear model has been modified to achieve functions with greater graphing capability. One of the most notorious changes made with respect to the traditional methodology is the use of a new scheme of function domain partition. Contrary to the simplicial partitioning, in our proposal, an equally distributed angular partitioning is considered. With this, the resulting approximate function is expressed in cylindrical coordinates which overcome the typical limitation of graphs in Cartesian coordinates of only representing single-valued surfaces. Another remarkable change can be found in the range of evaluation of the function. Instead of using an open interval, in our approach, a closed interval from 0 to 2π is adopted. To support this proposal, illustrative case studies are reported. Numerical simulations demonstrate the effectiveness of this type of representation model not only in visual perception of three-dimensional surfaces, but also in more complex tasks like volume estimation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Reconsidering harmonic and anharmonic coherent states: Partial differential equations approach

This article presents a new approach to dealing with time dependent quantities such as autocorrelation function of harmonic and anharmonic systems using coherent states and partial differential equations. The approach that is normally used to evaluate dynamical quantities involves formidable operator algebra. That operator algebra becomes insurmountable when employing Morse oscillator coherent states. This problem becomes even more complicated in case of Morse oscillator as it tends to exhibit divergent dynamics. This approach employs linear partial differential equations, some of which may be solved exactly and analytically, thereby avoiding the cumbersome noncommutative algebra required to manipulate coherent states of Morse oscillator. Additionally, the arising integrals while using the herein presented method feature stability and high numerical efficiency. The correctness, applicability, and utility of the above approach are tested by reproducing the partition and optical autocorrelation function of the harmonic oscillator. A closed-form expression for the equilibrium canonical partition function of the Morse oscillator is derived using its coherent states and partial differential equations. Also, a nonequilibrium autocorrelation function expression for weak electron–phonon coupling in condensed systems is derived for displaced Morse oscillator in electronic state. Finally, the utility of the method is demonstrated through further simplifying the Morse oscillator partition function or autocorrelation function expressions reported by other researchers in unevaluated form of second-order derivative exponential. Comparison with exact dynamics shows identical results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Morse oscillator propagator in the high temperature limit I: Theory

In an earlier work of the author the time evolution of Morse oscillator was studied analytically and exactly at low temperatures whereupon optical correlation functions were calculated using Morse oscillator coherent states were employed. Morse oscillator propagator in the high temperature limit is derived and a closed form of its corresponding canonical partition function is obtained. Both diagonal and off-diagonal forms of Morse oscillator propagator are derived in the high temperature limit. Partition functions of diatomic molecules are calculated. - Highlights: • Derives the quantum propagator of Morse oscillator in the high temperature limit. • Uses the resulting diagonal propagator to derive a closed form of Morse oscillator partition function. • Provides a more sophisticated formula of the quantum propagator to test the accuracy of the herein results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

The Q 2DTor program (Quantum 2-Dimensional Torsions) is designed to calculate accurate rotational–vibrational partition functions (also called rovibrational partition functions) and thermodynamic functions for molecular systems having two [1] or more torsions. Systems with more than two torsions can also be studied by treating the torsions by pairs. The program searches for all the torsional conformers and evaluates the rovibrational partition function using the multi-structural harmonic oscillator (MS-HO) approximation and the extended two-dimensional torsion (E2DT) approximation. The latter incorporates full coupling of the two torsions by means of the two-dimensional non-separable (2D-NS) approximation [2], and it also includes their influence on the remaining degrees of freedom. The program also calculates the ideal gas-phase standard-state thermodynamic functions at the requested temperatures. Twenty molecules have been used to test Q 2DTor.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations

Combined quantum mechanical and molecular mechanical (QM/MM) methods play an important role in multiscale modeling and simulations. QMMM 2023 is a general-purpose program for single-point calculations, geometry optimizations, transition-state optimizations, and molecular dynamics (MD) at the QM/MM level. It calls a QM package and an MM package to perform the required single-level calculations and combines them into a QM/MM energy by a variety of schemes. QMMM 2023 supports GAMESS-US, Gaussian, and ORCA as QM packages and Tinker as the MM package. Four types of treatments are available for embedding the QM subsystem in the MM environment: mechanical embedding with gas-phase calculations of the QM region, electronic embedding that allows polarization of the QM region by the MM environment, polarizable embedding for mutual polarization of the QM and MM regions, and flexible embedding for both mutual polarization and partial charge transfer between the QM and MM regions. Boundaries between QM and MM regions that pass through covalent bonds can be treated by several methods, including the redistributed charge (RC) scheme, redistributed charge and dipole (RCD) scheme, balanced-RC scheme, balanced-RCD scheme, screened charge scheme that takes account of charge penetration effects, and smeared charge scheme that delocalizes the MM charges near the QM–MM boundary. Geometry optimization can be done using the optimizer implemented in QMMM 2023 or the Berny optimizer in Gaussian through external calls to Gaussian. Molecular dynamics simulations can be performed at the pure-MM level, pure-QM level, fixed-partitioning QM/MM level, and adaptive-partitioning QM/MM level. As a result, the adaptive-partitioning treatments permit on-the-fly relocation of the QM–MM boundary by dynamically reclassifying atoms or groups into the QM or MM subsystems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Pb, Cu, and Zn distributions at humic acid-coated metal-oxide surfaces

Here, mineral surfaces are often coated by natural organic matter (NOM), which has a major influence on metal-ion sorption and sequestration because of the abundance of binding sites in such coatings and the changes they cause in local nanoscale environments. The effects of NOM coatings on mineral surfaces are, however, still poorly understood at the molecular level due to the complexity of these systems. In this study, we have applied long-period X-ray standing wave-fluorescence yield (LP-XSW-FY) spectroscopy to measure the partitioning of naturally present Cu(II) (0.0226%), Zn(II) (0.009%), and Pb(II) ( 0.0004%) between Elliott Soil Humic Acid (ESHA) coatings and three model single-crystal metal-oxide substrates: α-Al 2 O 3 (0 0 0 1), α-Al 2 O 3 (1 1 0 2), and α-Fe 2 O 3 (0 0 0 1). The competitive sorption effects among these metal ions for binding sites in the ESHA coatings and on the metal-oxide surfaces were investigated as a function of reaction time, calcium content, and solution pH. Pb(II) ions present in the ESHA coatings were found to redistribute to reactive α-Al 2 O 3 (1 1 0 2) and α-Fe 2 O 3 (0 0 0 1) surfaces after 3 h of reaction (pH = 6.0, [Ca(II)] = 2 mM). Pb(II) partitioning onto these reactive metal-oxide surfaces increased with increasing reaction time (up to 7 d). In addition, the partitioning of Cu(II) and Zn(II) from the ESHA coating to the α-Fe 2 O 3 (0 0 0 1) substrate increased slightly with reaction time (2.4% and 3.7% for Cu(II) and Zn(II), respectively, after 3 h and 6.4% and 7.7% for Cu(II) and Zn(II), respectively, after 72 h of reaction time).

36 MATERIALS SCIENCE↗
DOE OSTI2015

Parallel adaptive wavelet collocation method for PDEs

A parallel adaptive wavelet collocation method for solving a large class of Partial Differential Equations is presented. The parallelization is achieved by developing an asynchronous parallel wavelet transform, which allows one to perform parallel wavelet transform and derivative calculations with only one data synchronization at the highest level of resolution. The data are stored using tree-like structure with tree roots starting at a priori defined level of resolution. Both static and dynamic domain partitioning approaches are developed. For the dynamic domain partitioning, trees are considered to be the minimum quanta of data to be migrated between the processes. This allows fully automated and efficient handling of non-simply connected partitioning of a computational domain. Dynamic load balancing is achieved via domain repartitioning during the grid adaptation step and reassigning trees to the appropriate processes to ensure approximately the same number of grid points on each process. The parallel efficiency of the approach is discussed based on parallel adaptive wavelet-based Coherent Vortex Simulations of homogeneous turbulence with linear forcing at effective non-adaptive resolutions up to 2048{sup 3} using as many as 2048 CPU cores.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Noise and error analysis and optimization in particle-based kinetic plasma simulations

In this paper we analyze the noise in macro-particle methods used in plasma physics and fluid dynamics, leading to approaches for minimizing the total error, focusing on electrostatic models in one dimension. We begin by describing kernel density estimation for continuous values of the spatial variable x, expressing the kernel in a form in which its shape and width are represented separately. The covariance matrix of the noise in the density is computed, first for uniform true density. The bandwidth of the covariance matrix C(x,y) is related to the width of the kernel. A feature that stands out is the presence of constant negative terms in the elements of the covariance matrix both on and off-diagonal. These negative correlations are related to the fact that the total number of particles is fixed at each time step; they also lead to the property ∫C(x,y)dy = 0. We investigate the effect of these negative correlations on the electric field computed by Gauss's law, finding that the noise in the electric field is related to a process called the Ornstein-Uhlenbeck bridge, leading to a covariance matrix of the electric field with variance significantly reduced relative to that of a Brownian process. For non-constant density, p(x), still with continuous x, we analyze the total error in the density estimation and discuss it in terms of bias-variance optimization (BVO). For some characteristic length l, determined by the density and its second derivative, and kernel width h, having too few particles within h leads to too much variance; for h that is large relative to l, there is too much smoothing of the density. The optimum between these two limits is found by BVO. For kernels of the same width, it is shown that this optimum (minimum) is weakly sensitive to the kernel shape. Next, we repeat the analysis for x discretized on a grid. In this case the charge deposition rule is determined by a particle shape. An important property to be respected in the discrete system is the exact preservation of total charge on the grid; this property is necessary to ensure that the electric field is equal at both ends, consistent with periodic boundary conditions. We find that if the particle shapes satisfy a partition of unity property, the particle charge deposited on the grid is conserved exactly. Further, if the particle shape is expressed as the convolution of a kernel with another kernel that satisfies the partition of unity, then the particle shape obeys the partition of unity. This property holds for kernels of arbitrary width, including widths that are not integer multiples of the grid spacing. Furthermore, we show results relaxing the approximations used to do BVO optimization analytically, by doing numerical computations of the total error as a function of the kernel width, on a grid in x. The comparison between numerical and analytical results shows good agreement over a range of particle shapes. We discuss the practical implications of our results, including the criteria for design and implementation of computationally efficient particle shapes that take advantage of the developed theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

A hybrid Penman-Monteith and machine learning model for simulating evapotranspiration and its components

Integrating physical processes with machine learning has advanced evapotranspiration (ET) simulation, yet most hybrid models fail to partition total ET into its components: soil evaporation (E) and vegetation transpiration (T). This study introduces Residual Neural Network–Penman–Monteith (RNN-PM), a novel hybrid dual-source ET model designed to overcome this limitation. The model synergizes the physically-based Penman–Monteith framework with three specialized residual neural networks trained to estimate key conductance parameters (canopy conductance, soil surface conductance, and aerodynamic conductance). Furthermore this explicit parameterization allows for the direct partitioning of total ET. Validation at National Ecological Observatory Network (NEON) flux sites using high-frequency partitioned E and T shows that RNN-PM reliably reproduces ET and the transpiration fraction (T/ET). For ET, the model achieves an average Kling–Gupta efficiency (KGE) of 0.89 and a root-mean-square error (RMSE) of 0.55 mm/day; for T/ET, the KGE is 0.87 with an RMSE of 0.06. Furthermore, RNN-PM demonstrates robust generalization, accurately simulating ET and its components well beyond the initial training dataset, even under extreme climatic conditions. This study extended the analysis by comparing the RNN-PM model with seven established dual-source ET models. The results indicate that RNN-PM outperforms both conventional machine learning models and purely physical process-based models in simulating ET components in most cases. Among the purely physical process-based dual-source models, those based on surface temperature decomposition showed improved performance as the leaf area index (LAI) decreased when evaluated against high-frequency ET component datasets. In contrast, the performance of conductance-based dual-source models declined with decreasing LAI. Although purely machine learning-based models can produce relatively accurate simulations of ET components, they often exhibit limited generalization capability, an issue that the RNN-PM model effectively overcomes. Ultimately, the RNN-PM model represents a significant advance in simulating ET components, offering a novel and scalable approach for improving the representation of land–atmosphere interactions in Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Thermodynamic analysis of hydrogel swelling in aqueous sodium chloride solutions

Here, a comprehensive thermodynamic model is presented for swelling and salt partitioning of poly (n-isopropyl acrylamide) hydrogels in aqueous sodium chloride (NaCl) solutions at 298 K. Together with a Helmholtz energy expression for network elastic energy, a modified electrolyte Nonradom Two-Liquid activity coefficient model is used to represent both the long-range electrostatic interactions and the short-range van der Waals interactions present in the gel phase. The model parameters include one network parameter per hydrogel system plus two binary parameters per interaction pair in the polymer–solvent-salt systems. With semiquantitave agreement with experimental data for both hydrogel swelling and salt partitioning up to salt saturation, the analysis suggests the ion hydration between NaCl and water is the root cause for hydrogel deswelling in aqueous NaCl solution at high NaCl concentrations, i.e., NaCl weight fraction >0.03. On the other hand, the strong repulsive interaction between NaCl and hydrogel polymer is the dominant factor for salt partitioning.

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

Using a Chromatographic Pseudophase Model To Elucidate the Mechanism of Olefin Separation by Silver(I) Ions in Ionic Liquids

Silver(I) ions undergo selective olefin complexation and have been utilized in various olefin/paraffin separation techniques such as argentation chromatography and facilitated transport membranes. Ionic liquids (ILs) are solvents known for their low vapor pressure, high thermal stability, low melting points, and ability to promote a favorable solvation environment for silver(I) ion–olefin interactions. To develop highly selective separation systems, a fundamental understanding of analyte partitioning to the stationary phase and the thermodynamic driving forces behind solvation is required. In this study, a chromatographic model treating silver(I) ions as a pseudophase is constructed and employed for the first time to investigate the olefin separation mechanism in silver(I) salt/IL mixtures. Stationary phases containing varying amounts of noncoordinated silver(I) salt ([Ag + ][NTf 2 – ]) dissolved in the 1-decyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C 10 MIM + ][NTf 2 – ]) IL are utilized to determine the partition coefficients of various analytes including alkanes, alkenes, alkynes, aromatics, aldehyde, esters, and ketones. As ligand coordination to silver(I) ions is known to lower its olefin complexation capability, this study also examines two different types of coordinated silver(I) ion pseudophases, namely, monocoordinated silver(I) salt ([Ag + (1-decyl-2-methylimidazole, DMIM)][NTf 2 – ]) and dicoordinated silver(I) salt ([Ag + (1-methylimidazole, MIM)(DMIM)][NTf 2 – ]). The extent of olefin partitioning to the coordinated silver(I) ion pseudophases over the carrier gas and IL decreased by up to two orders of magnitude. Values for enthalpy, entropy, and free energy of solvation were determined for the three silver(I) ion-containing systems. Olefin retention was observed to be enthalpically dominated, while ligand coordination to the silver(I) ion pseudophase resulted in variations for both enthalpic and entropic contributions to the free energy of solvation. Furthermore, the developed model can be used to study chemical changes that occur in silver(I) ions over time as well as identify optimal silver(I) salt/IL mixtures that yield high olefin selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗