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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Overset-Grid Method with Smooth Orbital Partitioning for Molecular Scattering Calculations

To solve molecular photoionization and electron scattering problems, we use an overset-grid representation of electronic continuum functions, which has an extended central spherical grid that overlaps small spherical grids (subgrids) centered on each atom of a polyatomic molecule. Here, in this work, we present an improved algorithm that smoothly partitions the total wave function between the central grid and the atomic subgrids. The smooth partitioning allows one to use approximately one-fourth the number of partial waves on the central grid compared to our previous implementation with switching functions. The resulting numerical method for treating electron scattering and photoionization of polyatomic molecules combines the accuracy and flexibility of pure numerical grid representations with the rapid convergence of hybrid combinations of atom-centered basis-set expansions and grid methods. The overset-grid representation is implemented using the complex Kohn variational principle for scattering and photoionization amplitudes. The faster convergence with respect to the number of central grid partial waves is demonstrated and accuracy is verified by comparisons with the previous implementation and with far more computationally demanding single-center numerical expansions in electron-molecule scattering and photoionization calculations on the neon dimer (Ne 2 ) system, carbon tetrafluoride (CF 4 ) molecule, and the pyridine (C 5 H 5 N) molecule in the static-exchange approximation.

Molecules↗
DOE OSTI2018

Biasing Smarter, Not Harder, by Partitioning Collective Variables into Families in Parallel Bias Metadynamics

Molecular simulations of systems with multiple copies of identical atoms or molecules may require the biasing of numerous, degenerate collective variables (CVs) to accelerate sampling. Recently, a variation of metadynamics (MetaD) named parallel bias metadynamics (PBMetaD) has been shown to make biasing of many CVs more tractable. We extended the PBMetaD scheme so that it partitions degenerate CVs into families that share the same bias potential, consequently expediting convergence of the free-energy landscape. We tested our method, named parallel bias metadynamics with partitioned families, on 3, 21, and 78 CV systems and obtained an approximately proportional increase in convergence speed compared to standard PBMetaD.

Prakash, Arushi↗
DOE OSTI2019

Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories

Here, we present a simple approach for orbital space partitioning to be employed in the projection-based embedding theory developed by Goodpaster and co-workers [Manby et al. J. Chem. Theory Comput. 2012, 8, 2564]. Once the atoms are assigned to the desired subspaces, the molecular orbitals are projected onto the atomic orbitals centered on active atoms and then singular value decomposed. The right singular vectors are used to rotate the initial molecular orbitals, taking the largest gap in the singular values spectrum to define the most suitable partition of the occupied orbital space. This scheme is free from numerical parameters, contrary to the Mulliken charge threshold or the completeness criterion previously used. The performance of this new prescription is assessed in a test set of several distinct reactions, the deprotonation of decanoic acid, the Diels-Alder reaction of 1,3-butadiene and octadecanonaene, the torsional potential of a retinal derivative, and the critical points along the reaction coordinate of an instance of the Menshutkin S N2 reaction inside a carbon nanotube.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Poly(ethylene glycol)s in Semidilute Regime: Radius of Gyration in the Bulk and Partitioning into a Nanopore

In this work, using two approaches, small-angle neutron scattering (SANS) from bulk solutions and nanopore conductance-fluctuation analysis, we studied structural and dynamic features of poly(ethylene glycol) (PEG) water/salt solutions in the dilute and semidilute regimes. SANS measurements on PEG 3400 at the zero-average contrast yielded the single chain radius of gyration (R g ) over 1–30 wt %. We observed a small but statistically reliable decrease in R g with increasing PEG concentration: at 30 wt % the chain contracts by a factor of 0.94. Analyzing conductance fluctuations of the α-hemolysin nanopore in the mixtures of PEG 200 with PEG 3400, we demonstrated that polymer partitioning into the nanopore is mostly due to PEG 200. Specifically, for a 1:1 wt/wt mixture the smaller polymer dominates to the extent that only about 1/25 of the nanopore volume is taken by the larger polymer. In conclusion, these findings advance our conceptual and quantitative understanding of nanopore polymer partitioning; they also support the main assumptions of the recent “polymers-pushing-polymers” model.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Configuration Space Integration for Adsorbate Partition Functions: The Effect of Anharmonicity on the Thermophysical Properties of CO–Pt(111) and CH 3 OH–Cu(111)

A method for computing anharmonic thermophysical properties for adsorbates on metal surfaces has been extended to include libration, or frustrated rotation. Classical phase space integration is used with Monte Carlo sampling of the configuration space to obtain the partition function of CO on Pt(111) and CH 3 OH on Cu(111). A minima-preserving neural network potential energy surrogate is used within the integration routines. Direct state counting using discrete variable representation is used to benchmark the results. We find that the phase space integration approach is in excellent agreement with the direct state counting results. Comparison with standard models such as the harmonic oscillator indicates that anharmonicity contributes significantly to the thermodynamic properties of CH 3 OH on Cu(111). We find that there is also a considerable difference between the harmonic oscillator and phase space integration for CO on Pt(111), although the discrepancy can largely be attributed to the presence of multiple binding sites within the unit cell. We demonstrate that a multisite harmonic oscillator model might be sufficient for CO-Pt(111). A more thorough description of the potential energy surface, which can be achieved with phase space integration, is necessary for weakly bound adsorbates such as CH 3 OH. In conclusion, the thermophysical properties were used to calculate free energies of adsorption on the respective metals, and subsequently the equilibrium constants and Langmuir isotherms in relevant temperature ranges. The results show that the choice of model to obtain partition functions greatly affects the resulting surface coverages in kinetic models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Simultaneous Control of Flexibility and Rigidity in Pore-Space-Partitioned Metal–Organic Frameworks

Flexi-MOFs are typically limited to low-connected (< 9) frameworks. Here we report a platform-wide approach capable of creating a family of high-connected materials (collectively called CPM-220) that integrate exceptional framework flexibility with high rigidity. We show that the multi-module nature of the pore-space-partitioned pacs (partitioned acs net) platform allows us to introduce flexibility as well as to simultaneously impose high rigidity in a tunable module-specific fashion. The inter-modular synergy has remarkable macro-morphological and sub-nanometer structural impacts. A prominent manifestation at both length scales is the retention of X-ray-quality single crystallinity despite huge hexagonal c-axial contraction (≈ 30%) and harsh sample treatment such as degassing and sorption cycles. CPM-220 sets multiple precedents and benchmarks on the pacs platform in both structural and sorption properties. Furthermore, they possess exceptionally high benzene/cyclohexane selectivity, unusual C 3 H 6 and C 3 H 8 isotherms, and promising separation performance for small gas molecules such as C 2 H 2 /CO 2 .

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

Numerical and Analytical Modeling of Flow Partitioning in Partially Saturated Fracture Networks

Infiltration processes in fractured-porous media remain a crucial, yet not very well understood component of recharge and vulnerability assessment. Under partially-saturated conditions flows in fractures, percolating fracture networks, and fault zones contribute to the fastest spectrum of infiltration velocities via preferential pathways. Specifically, the partitioning dynamics at fracture intersections determine the magnitude of flow fragmentation into vertical and horizontal components and hence the bulk flow velocity and dispersion of fracture networks. In this work, we derive an approximate analytical solution for the partitioning process and validate it using smoothed particle hydrodynamics simulations. The developed transfer function is conceptually based on simulation results and laboratory experiments carried out in previous works. It allows to efficiently simulate flow through fracture networks with simple cubic structure and arbitrary number of fractures and aperture sizes via linear response theory and convolution of a given input signal. We derive a non-dimensional bulk flow velocity ($\widetilde{v}$) and dispersion coefficient ($\widetilde{D}$) to characterize fracture networks in terms of dimensionless horizontal and vertical time scales $\tau_m$ and $\tau_0$. The dispersion coefficient is shown to strongly depend on the horizontal time scale and converges towards a constant value of $0.08$ within reasonable fluid and geometrical parameter ranges, while the non-dimensional velocity exhibits a characteristic $\widetilde{v} \sim \tau_m^{-1/2}$ scaling. Given that hydraulic information is often only available at limited places within (fractured-porous) aquifer system, such as boreholes or springs, our study intends to provide a rudimentary analytical concept to potentially reconstruct internal fracture network geometries from external boundary information, e.g., the dispersive properties of discharge (groundwater level fluctuations).

42 ENGINEERING↗
DOE OSTI2021

Snow Reconciles Observed and Simulated Phase Partitioning and Increases Cloud Feedback

The surprising increase of Earth's climate sensitivity in the most recent coupled model intercomparison project (CMIP) models has been largely attributed to extratropical cloud feedback, which is thought to be driven by greater supercooled water in present-day cloud phase partitioning (CPP). Here, we report that accounting for precipitation in the Goddard Institute for Space Studies ModelE3 radiation scheme, neglected in more than 60% of CMIP6 and 90% of CMIP5 models, systematically changes its apparent CPP and substantially increases its cloud feedback, consistent with results using CMIP models. Including precipitation in the comparison with cloud–aerosol lidar and infrared pathfinder satellite observations (CALIPSO) measurements and in model radiation schemes is essential to faithfully constrain cloud amount and phase partitioning, and simulate cloud feedbacks. Our findings suggest that making radiation schemes precipitation-aware (missing in most CMIP6 models) should strengthen their positive cloud feedback and further increase their already high mean climate sensitivity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Simple Hybrid Sea Ice Nudging Method for Improving Control Over Partitioning of Sea Ice Concentration and Thickness

Abstract To assess the effect of ocean‐atmosphere coupling in the climate response to forced sea ice loss, the Polar Amplification Model Intercomparison Project protocol includes centennial coupled atmosphere‐ocean general circulation model simulations with imposed sea ice loss. The protocol, which specifies sea ice concentration and thickness distribution targets, does not prescribe a method for achieving them. Although different methods for imposing sea ice loss (or growth) in models have been documented, testing of the method‐dependence of the resulting climate responses has been limited. Achieving the targeted sea ice state has proven to be challenging using the so‐called ghost‐flux nudging method, which induces ice melt from below, as this method does not constrain the partitioning between thickness and concentration. We propose, describe and test a simple method that combines the advantages of direct sea ice nudging and ghost‐flux nudging. The hybrid nudging method better captures the partitioning between thickness and concentration while conserving total water content. We document how this novel sea ice constraining method reaches specific targets, enhances surface turbulent heat flux responses to sea ice loss, and induces tropospheric warming for both polar regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Sensitivity of Simulated Polar Climate to Improved Partitioning of Spectral Solar Irradiance Between Visible and Near‐Infrared Bands

The solar radiative processes that contribute to Earth's surface and atmospheric energy budgets are strongly dependent on wavelength. For example, snow and water vapor become more absorptive as incident radiation shifts from visible (VIS) to near-infrared (NIR) wavelengths. Some earth system models (ESMs) aggregate solar radiation into just two bands (VIS and NIR) partitioned at 0.7 μm for transmission between the atmospheric and surface components. In the widely used radiative transfer model RRTMG_SW this partition is near the center of the overlap spectral band spanning 0.625–0.778 μm, whose flux is often approximated as being evenly divided between the VIS and NIR surface bands. Using a hyperspectral radiative transfer model, we show that the fractional downwelling surface flux within the overlap band is usually distributed about 55.5%:44.5% VIS:NIR. This improved approximation shifts as much as 4.27 W m −2 from the NIR to the VIS band, leading to an instantaneous decrease in surface absorption of up to 0.91 W m −2 over snow-covered surfaces. Century-long fully coupled ESM simulations show surface absorption over snow decreases by over 1.6 W m −2 . The coupled response in sea ice regions amplifies the initial forcing ten-fold, and increases seasonal sea ice area by up to 4.9%. These results highlight the importance of accurately representing the spectral distribution of solar radiation in the cryosphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Shifts in rain-snow partitioning drive faster water transit times in the US Pacific Northwest

Water transit times strongly influence water quality, temperature, and seasonal hydrologic response of river systems. How water transit times may shift under future climates remains unconstrained, especially in mountainous regions experiencing rapid snowpack declines. Here, we estimated historical (2006–2013) and future (2086–2093) water transit times in five headwater catchments within the U.S. Pacific Northwest using sequential precipitation input tagging within the Water Tracer enabled version of the Weather Research and Forecasting Hydrologic model. Our results indicate water transit times are 18% (35–64 days) faster on average under the Representative Carbon Pathways (RCP) 8.5 climate scenario due to shifts in rain-snow partitioning, with higher fractions of younger water in the wet season and older water in the dry season. These results suggest shifts in rain-snow partitioning in snowmelt dominated catchments of the Pacific Northwest will shorten water transit times leading to likely impacts on regional water quality, temperature, and hydrologic seasonality.

Butler, Zachariah [Oregon State Univ., Corvallis, ↗
DOE OSTI2014

In-Situ TEM Visualization Of Vacancy Injection And Chemical Partition During Oxidation Of Ni-Cr Nanoparticles

Oxidation of alloy often involves chemical partition and injection of vacancies. Chemical partition is the consequence of selective oxidation, while injection of vacancies is associated with the differences of diffusivity of cations and anions. It is far from clear as how the injected vacancies behave during oxidation of metal. Using in-situ transmission electron microscopy, we captured unprecedented details on the collective behavior of injected vacancies during oxidation of metal, featuring an initial multi-site oxide nucleation, vacancy supersaturation, nucleation of a single cavity, sinking of vacancies into the cavity and accelerated oxidation of the particle. High sensitive energy dispersive x-ray spectroscopy mapping reveals that Cr is preferentially oxidized even at the initial oxidation, leading to a structure that Cr oxide is sandwiched near the inner wall of the hollow particle. The work provides a general guidance on tailoring of nanostructured materials involving multi-ion exchange such as core-shell structured composite nanoparticles.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

FDATMOS16 non-linear partitioning and organic volatility distributions in urban aerosols

Gas-to-particle partitioning of organic aerosols (OA) is represented in most models by Raoult’s law, and depends on the existing mass of particles into which organic gases can dissolve. This raises the possibility of non-linear response of particle-phase OA to the emissions of precursor volatile organic compounds (VOCs) that contribute to this partitioning mass. Implications for air quality management are evident: A strong non-linear dependence would suggest that reductions in VOC emission would have a more-than-proportionate benefit in lowering ambient OA concentrations. Chamber measurements on simple VOC mixtures generally confirm the non-linear scaling between OA and VOCs, usually stated as a mass-dependence of the measured OA yields. However, for realistic ambient conditions including urban settings, no single component dominates the composition of the organic particles, and deviations from linearity are presumed to be small. Here we re-examine the linearity question using volatility spectra from several sources: (1) chamber studies of selected aerosols, (2) volatility inferred for aerosols sampled in two megacities, Mexico City and Paris, and (3) an explicit chemistry model (GECKO-A). These few available volatility distributions suggest that urban OA may be only slightly super-linear, with most values of the sensitivity exponent in the range 1.1-1.3, also substantially lower than seen in chambers for some specific aerosols. Furthermore, the rather low values suggest that OA concentrations in megacities are not an inevitable convergence of non-linear effects, but can be addressed (much like in smaller urban areas) by proportionate reductions in emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Generalized Enhanced Multivariance Product Representation for Data Partitioning: Constancy Level

Enhanced Multivariance Product Representation (EMPR) method is used to represent multivariate functions in terms of less-variate structures. The EMPR method extends the HDMR expansion by inserting some additional support functions to increase the quality of the approximants obtained for dominantly or purely multiplicative analytical structures. This work aims to develop the generalized form of the EMPR method to be used in multivariate data partitioning approaches. For this purpose, the Generalized HDMR philosophy is taken into consideration to construct the details of the Generalized EMPR at constancy level as the introductory steps and encouraging results are obtained in data partitioning problems by using our new method. In addition, to examine this performance, a number of numerical implementations with concluding remarks are given at the end of this paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Current density partitioning in time-dependent current density functional theory

We adapt time-dependent current density functional theory to allow for a fragment-based solution of the many-electron problem of molecules in the presence of time-dependent electric and magnetic fields. Regarding a molecule as a set of non-interacting subsystems that individually evolve under the influence of an auxiliary external electromagnetic vector-scalar potential pair, the partition 4-potential, we show that there are one-to-one mappings between this auxiliary potential, a sharply-defined set of fragment current densities, and the total current density of the system. The partition electromagnetic (EM) 4-potential is expressed in terms of the real EM 4-potential of the system and a gluing EM 4-potential that accounts for exchange-correlation effects and mutual interaction forces between fragments that are required to yield the correct electron dynamics. We prove the zero-force theorem for the fragmented system, establish a variational formulation in terms of action functionals, and provide a simple illustration for a charged particle in a ring.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Various notions of positivity for bi-linear maps and applications to tri-partite entanglement

We consider bi-linear analogues of s-positivity for linear maps. The dual objects of these notions can be described in terms of Schmidt ranks for tri-tensor products and Schmidt numbers for tri-partite quantum states. These tri-partite versions of Schmidt numbers cover various kinds of bi-separability, and so we may interpret witnesses for those in terms of bi-linear maps. We give concrete examples of witnesses for various kinds of three qubit entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The spin-partitioned total position-spread tensor: An application to Heisenberg spin chains

The spin partition of the Total Position-Spread (TPS) tensor has been performed for one-dimensional Heisenberg chains with open boundary conditions. Both the cases of a ferromagnetic (high-spin) and an anti-ferromagnetic (low-spin) ground-state have been considered. In the case of a low-spin ground-state, the use of alternating magnetic couplings allowed to investigate the effect of spin-pairing. The behavior of the spin-partitioned TPS (SP-TPS) tensor as a function of the number of sites turned to be closely related to the presence of an energy gap between the ground-state and the first excited-state at the thermodynamic limit. Indeed, a gapped energy spectrum is associated to a linear growth of the SP-TPS tensor with the number of sites. On the other hand, in gapless situations, the spread presents a faster-than-linear growth, resulting in the divergence of its per-site value. Finally, for the case of a high-spin wave function, an analytical expression of the dependence of the SP-TPS on the number of sites n and the total spin-projection S{sub z} has been derived.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Partition-DFT on the water dimer

As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium C s -character to C 2h -character as the distance between the two oxygen atoms of the dimer decreases below R O–O ~2.5 Å. For a range of R O–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique monomer densities that sum to the correct dimer densities while minimizing the sum of the monomer energies. We calculate the work involved in deforming the isolated monomer densities and find that it is slightly larger for the Cs geometry for all R O–O . Finally, we discuss how the PDFT densities and the corresponding partition potentials support the orbital-interaction picture of hydrogen-bond formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗