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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles

A density functional theory parameterized lattice gas cluster expansion of oxygen on an Fe(100) surface is developed in the presence and absence of an applied positive and negative external electric field, characterizing the heterogeneity in oxygen's surface distribution and the effect of an external electric field on the lateral interactions between the adsorbates. We show that the presence of a negative electric field tends to weaken both attractive and repulsive interactions while the positive electric field tends to strengthen these interactions, altering surface distributions and ground state configurations. Since lateral interactions have been shown to play a critical role in defining catalytic behavior, the application of an applied electric field has the potential to be a useful tool in adjusting critical chemical properties of Fe-based hydrodeoxygenation catalysts, by decreasing the repulsive interactions between the adspecies in the presence of a negative field and thereby mitigating the formation of an oxide.

Bray, Jacob E.↗
DOE OSTI2014

Simulation of Electric Potentials and Ion Motion in Planar Electrode Structures for Lossless Ion Manipulations (SLIM)

Here we report a conceptual study and computational evaluation of novel planar electrode Structures for Lossless Ion Manipulations (SLIM). Planar electrode SLIM devices were designed that allow for flexible ion confinement, transport and storage using a combination of RF and DC fields. Effective potentials can be generated that provide near ideal regions for confining ions in the presence of a gas. Ion trajectory simulations using SIMION 8.1 demonstrated the capability for lossless ion motion in these devices over a wide m/z range and a range of electric fields at low pressures (e.g. a few torr). More complex ion manipulations, e.g. turning ions by 90° and dynamically switching selected ion species into orthogonal channels, are also feasible. Lastly, the performance of SLIM devices at ~4 torr pressure for performing ion mobility based separations (IMS) is computationally evaluated and compared to initial experimental results, and both of which agree closely with experimental and theoretical IMS performance for a conventional drift tube design.

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

Electric field control of magnetism: multiferroics and magnetoelectrics

This article is written on behalf of a large number of colleagues, collaborators, and researchers in the field of complex oxides as well as current and former students and postdocs who continue to enable and undertake cutting-edge research in the field of multiferroics, magnetoelectrics, and the pursuit of electric-field control of magnetism. What we present is something that is extremely exciting from both a fundamental science and applications perspective and has the potential to revolutionize our world. Needless to say, to realize this potential will require numerous new innovations, both in the fundamental science arena as well as translating these scientific discoveries into real applications. Thus, this article will attempt to bridge the gap between fundamental condensed-matter physics and the actual manifestations of the physical concepts into real-life applications. Here, we hope this article will help spur more translational research within the broad materials physics community.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Foreword to the Special Issue on Ejecta

We report that ejecta physics is a young field, having developed over the last 60 years or so. Essentially, ejecta forms as a spray of dense particles generated from the free surface of metals subjected to strong shocks, but the detailed mechanisms controlling the properties of this particulate ejecta are only now being fully elucidated. The field is dynamic and rapidly growing, with military and industrial applications, and applications to areas such as fusion research. This Special Issue on Ejecta reports the current state of the art in ejecta physics, describing experimental, theoretical and computational work by research groups around the world. While much remains to be done, the dramatic recent progress in the field, some of it first reported here, means that this volume provides a particularly timely review. In this foreword, we provide a brief historical overview of the development of ejecta physics, to define the context for the work in the rest of this Special Issue.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

On the Weyl curvature hypothesis

The Weyl curvature hypothesis of Penrose attempts to explain the high homogeneity and isotropy, and the very low entropy of the early universe, by conjecturing the vanishing of the Weyl tensor at the Big-Bang singularity. In previous papers it has been proposed an equivalent form of Einstein’s equation, which extends it and remains valid at an important class of singularities (including in particular the Schwarzschild, FLRW, and isotropic singularities). Here it is shown that if the Big-Bang singularity is from this class, it also satisfies the Weyl curvature hypothesis. As an application, we study a very general example of cosmological models, which generalizes the FLRW model by dropping the isotropy and homogeneity constraints. This model also generalizes isotropic singularities, and a class of singularities occurring in Bianchi cosmologies. We show that the Big-Bang singularity of this model is of the type under consideration, and satisfies therefore the Weyl curvature hypothesis. -- Highlights: •The singularities we introduce are described by finite geometric/physical objects. •Our singularities have smooth Riemann and Weyl curvatures. •We show they satisfy Penrose’s Weyl curvature hypothesis (Weyl=0 at singularities). •Examples: FLRW, isotropic singularities, an extension of Schwarzschild’s metric. •Example: a large class of singularities which may be anisotropic and inhomogeneous.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Hydrogenation of o -cresol on platinum catalyst: Catalytic experiments and first-principles calculations

We report catalytic experiments were performed for the hydrogenation of o-cresol in n-dodecane over a platinum catalyst. Batch reactions analyzed with an in-situ ATR IR probe suggest that the hydrogenation results in the formation of the final product, 2-methyl-cyclohexanol, with 2-methyl-cyclohexanone as the intermediate product. Ab initio density-functional theory was employed to investigate the atomic-scale mechanism of o-cresol hydrogenation on the Pt(111) surface. The formation of 2-methyl-cyclohexanone was found to involve two steps. The first step is a hydrogen abstraction, that is, the H atom in the hydroxyl group migrates to the Pt surface. The second step is hydrogenation, that is, the pre-existing H atoms on Pt react with the carbon atoms in the aromatic ring. On the other hand, 2-methyl-cyclohexanonol may be produced through two paths, with activation energies slightly greater than that for the formation of 2-methyl-cyclohexanone. One path involves direct hydrogenation of the aromatic ring. Another path involves three steps, with the partial hydrogenation of the ring as the first step, hydrogen abstraction of the single —OH group as the second, and hydrogenation of remaining C atoms and the O atom the last.

36 MATERIALS SCIENCE↗
DOE OSTI2017

ALD synthesis of platinum nanoparticles on single-crystal SrTiO 3 pretreated with wet chemical etching

Formic acid-hydrogen peroxide and buffered hydrogen fluoride-hydrogen peroxide solutions were used to etch single-crystal strontium titanate to remove carbon contamination and increase hydroxyl group density to improve atomic layer deposition onto these materials. X-ray photoelectron spectroscopy indicated that both are effective for carbon contamination removal. However, for increasing hydroxyl group density on the strontium titanate surface, the buffered hydrogen fluoride-hydrogen peroxide is more effective. Transmission electron microscopy and x-ray photoemission show enhanced platinum deposition on the etched strontium titanate surface. Here these results provide the basis for optimizing atomic layer deposition for other technologically relevant materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tribological properties of PDA + PTFE coating in oil-lubricated condition

In this work the tribological properties of 45 ± 2 μm-thick polytetrafluoroethylene (PTFE) and polydopamine (PDA) + PTFE coatings in oil-lubricated conditions were investigated under a normal load of 10 N and a linear reciprocating speed of 0.1 m/s. Both the PTFE and the PDA + PTFE coatings were deposited using an in-house spray-coating method. The PDA + PTFE coating was five times more durable compared to the PTFE coating in oil-lubricated conditions. Both PTFE and PDA + PTFE coatings showed lower COF in oil-lubricated conditions than in dry conditions. The nanomechanical properties measured by PeakForce Quantitative Nanomechanical (PFQNM) characterization method showed an increase in Young’s modulus and adhesion force for the PDA + PTFE coatings compared to the PTFE coatings. Chemical analysis showed that the cross-linking between PDA and PTFE polymer chains occurred during the high-temperature sintering procedure. Finally, the higher adhesion of PDA + PTFE coating to the cast iron substrate and the stronger cohesion due to the cross-linking between PDA and PTFE contributed to the higher durability of the PDA + PTFE composite coatings.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The NETL MFiX Suite of multiphase flow models: A brief review and recent applications of MFiX-TFM to fossil energy technologies

Here, the MFiX suite of multiphase computational fluid dynamics (CFD) codes is being developed at U.S. Department of Energy's National Energy Technology Laboratory (NETL). It includes several different approaches to multiphase simulation: MFiX-TFM, a two-fluid (Eulerian–Eulerian) model; MFiX-DEM, an Eulerian fluid model with a Lagrangian Discrete Element Model for the solids phase; and MFiX-PIC, Eulerian fluid model with Lagrangian particle ‘parcels’ representing particle groups. These models are undergoing continuous development and application, with verification, validation, and uncertainty quantification (VV&UQ) as integrated activities. After a brief summary of recent progress in the verification, validation and uncertainty quantification (VV&UQ), this article highlights two recent accomplishments in the application of MFiX-TFM to fossil energy technology development. First, recent application of MFiX to the pilot-scale KBR TRIG™ Transport Gasifier located at DOE's National Carbon Capture Center (NCCC) is described. Gasifier performance over a range of operating conditions was modeled and compared to NCCC operational data to validate the ability of the model to predict parametric behavior. Second, comparison of code predictions at a detailed fundamental scale is presented studying solid sorbents for the post-combustion capture of CO 2 from flue gas. Specifically designed NETL experiments are being used to validate hydrodynamics and chemical kinetics for the sorbent-based carbon capture process.

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

Nongeminate Radiative Recombination of Free Charges in Cation-Exchanged PbS Quantum Dot Films

Using photoluminescence (PL) spectroscopy we explore the radiative recombination pathways in PbS quantum dots (QDs) synthesized by two methods. We compare conventionally synthesized PbS from a PbO precursor to PbS synthesized using cation-exchange from CdS QDs. We show that strongly coupled films of PbS QDs from the cation-exchange luminesce with significant efficiency at room temperature. This is in stark contrast to conventional PbS QDs, which have exceedingly weak room temperature emission. Moreover, the power dependence of the emission is quadratic, indicating bimolecular radiative recombination that is reasonably competitive with trap-assisted recombination, a feature previously unreported in coupled PbS QD films. We interpret these results in terms of a greatly reduced defect concentration for cation-exchanged QDs that mitigates the influence of trap-assisted recombination. Cation-exchanged QDs have recently been employed in highly efficient and air-stable lead chalcogenide QD devices, and the reduced number of trap states inferred here may lead to improved current collection and higher open circuit voltage.

14 SOLAR ENERGY↗
DOE OSTI2021

A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

In this report we study beryllium dihydride (BeH2) and acetylene (C2H2) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the fixed-node DMC calculations that might appear with the use of effective core potentials (ECPs) or other nonlocal operators. This is especially relevant for the recently introduced correlation consistent ECPs (ccECPs) for 2s2p elements. Corresponding ccECPs exhibit deeper potential functions due to higher fidelity to all-electron counterparts, which could lead to larger local energy fluctuations. We point out that the difficulties stem from issues that are straightforward to address by upgrades of basis sets, use of T-moves for nonlocal terms, inclusion of a few configurations into the trial function and similar. The resulting accuracy corresponds to the ccECP target (chemical accuracy) and it is in consistent agreement with independent correlated calculations. Further possibilities for upgrading the reliability of the DMC algorithm and considerations for better adapted and more robust Jastrow factors are discussed as well.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond

In this report we study the nodal properties of many-body eigenstates of stationary Schrödinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we introduce weighted nodal domain averages that provide a new probe of nodal surfaces beyond the usual expectations. Particular choices for the weight function reveal, for example, that the difference between two arbitrary fermionic eigenvalues is given by the nodal hypersurface integrals normalized by overlaps with the bosonic ground state of the given Hamiltonian. Noninteracting and fully interacting Be atom with corresponding almost exact and approximate wave functions are used to illustrate several aspects of these concepts. Variational formulations that employ different weights are proposed for prospective improvement of nodes in variational and fixed-node diffusion Monte Carlo calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Accelerating multicanonical sampling with irreversibility

Flat-histogram Monte Carlo simulations are well-established, robust methods to perform random walks in a physical observable or parameter space, making them suitable for finding ground states or studying phase transitions in complex systems in statistical physics. However, their efficiency can be limited by the time to attain the desired flat distribution, which is generally unknown prior to the simulations. In particular, they might suffer from slowing down towards the end of a simulation due to the diffusive nature of random walks. In this work we apply irreversibility to the multicanonical Monte Carlo method via the lifting approach to alleviate this behavior. We achieve a 2–4 times speedup in ground-state search for a two-dimensional (2D) Ising model, and up to an order of magnitude of speedup for finding the ground-state energy in an Edwards–Anderson spin glass, compared to traditional multicanonical sampling. In conclusion, the round-trip times between ground states show a narrower distribution and are significantly shorter compared to the reversible counterpart, suggesting that a lower convergence time with a smaller time variance is feasible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Massively parallel implementation of the multi-reference Brillouin-Wigner CCSD method

This paper reports the parallel implementation of the Brillouin Wigner MultiReference Coupled Cluster method with Single and Double excitations (BW-MRCCSD). Preliminary tests for systems composed of 304 and 440 correlated obritals demonstrate the performance of our implementation across 1000 cores and clearly indicate the advantages of using improved task scheduling. Possible ways for further improvements of the parallel performance are also delineated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent

In this study, an efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p-phenylene vinylene oligomers. A continuum solvent model is used which has very little computational overhead. This allows simulations of ESMD with solvent effects on the scale of hundreds of picoseconds for systems of up to hundreds of atoms. At these time scales, solvatochromic shifts in fluoresence spectra can be described. Solvatochromic shifts in absorption and fluorescence spectra from ESMD are compared with time-dependent density functional theory calculations and experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗