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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Preserving Lagrangian Structure in Nonlinear Model Reduction with Application to Structural Dynamics

Our work proposes a model-reduction methodology that preserves Lagrangian structure and achieves computational efficiency in the presence of high-order nonlinearities and arbitrary parameter dependence. As such, the resulting reduced-order model retains key properties such as energy conservation and symplectic time-evolution maps. We focus on parameterized simple mechanical systems subjected to Rayleigh damping and external forces, and consider an application to nonlinear structural dynamics. To preserve structure, the method first approximates the system's “Lagrangian ingredients''---the Riemannian metric, the potential-energy function, the dissipation function, and the external force---and subsequently derives reduced-order equations of motion by applying the (forced) Euler--Lagrange equation with these quantities. Moreover, from the algebraic perspective, key contributions include two efficient techniques for approximating parameterized reduced matrices while preserving symmetry and positive definiteness: matrix gappy proper orthogonal decomposition and reduced-basis sparsification. Our results for a parameterized truss-structure problem demonstrate the practical importance of preserving Lagrangian structure and illustrate the proposed method's merits: it reduces computation time while maintaining high accuracy and stability, in contrast to existing nonlinear model-reduction techniques that do not preserve structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion

In this work, an extension is proposed to the standard iterative Boltzmann inversion (IBI) method used to derive coarse-grained potentials. It is shown that the inclusion of target data from multiple states yields a less state-dependent potential, and is thus better suited to simulate systems over a range of thermodynamic states than the standard IBI method. The inclusion of target data from multiple states forces the algorithm to sample regions of potential phase space that match the radial distribution function at multiple state points, thus producing a derived potential that is more representative of the underlying interactions. It is shown that the algorithm is able to converge to the true potential for a system where the underlying potential is known. It is also shown that potentials derived via the proposed method better predict the behavior of n-alkane chains than those derived via the standard IBI method. Additionally, through the examination of alkane monolayers, it is shown that the relative weight given to each state in the fitting procedure can impact bulk system properties, allowing the potentials to be further tuned in order to match the properties of reference atomistic and/or experimental systems.

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

AP-Cloud: Adaptive Particle-in-Cloud method for optimal solutions to Vlasov–Poisson equation

We propose a new adaptive Particle-in-Cloud (AP-Cloud) method for obtaining optimal numerical solutions to the Vlasov–Poisson equation. Unlike the traditional particle-in-cell (PIC) method, which is commonly used for solving this problem, the AP-Cloud adaptively selects computational nodes or particles to deliver higher accuracy and efficiency when the particle distribution is highly non-uniform. Unlike other adaptive techniques for PIC, our method balances the errors in PDE discretization and Monte Carlo integration, and discretizes the differential operators using a generalized finite difference (GFD) method based on a weighted least square formulation. As a result, AP-Cloud is independent of the geometric shapes of computational domains and is free of artificial parameters. Efficient and robust implementation is achieved through an octree data structure with 2:1 balance. We analyze the accuracy and convergence order of AP-Cloud theoretically, and verify the method using an electrostatic problem of a particle beam with halo. Simulation results show that the AP-Cloud method is substantially more accurate and faster than the traditional PIC, and it is free of artificial forces that are typical for some adaptive PIC techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Signatures and detection prospects for sub-GeV dark matter with superfluid helium

We explore the possibility of using superfluid helium for direct detection of sub-GeV dark matter (DM). We discuss the relevant phenomenology resulting from the scattering of an incident dark matter particle on a Helium nucleus. Rather than directly exciting quasi-particles, DM in this mass range will interact with a single He atom, triggering an atomic cascade which eventually also includes emission and thermalization of quasi-particles. We present in detail the analytical framework needed for modeling these processes and determining the resulting flux of quasi-particles. We propose a novel method for detecting this flux with modern force-sensitive devices, such as nanoelectro-mechanical system (NEMS) oscillators, and derive the sensitivity projections for a generic sub-GeV DM detection experiment using such sensors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Characterizing mechanical and microstructural properties of novel montmorillonite-rich polyethylene composites

Montmorillonite (MMT) clays are important industrial materials used as catalysts, chemical sorbents and fillers in polymer–clay nanocomposites. The layered structure of these clays has motivated research into further applications of these low-cost materials, including use as ion exchange media and solid-state ionic conductors. In these applications, the mechanical properties of MMT are key when considering long-term, reliable performance. Previous studies have focused on the mechanical properties of nanocomposites with MMT as the minority component or pure MMT thin films. In this work, the microstructure and mechanical properties of pure MMT and majority MMT/polyethylene composites pressed into dense pellets are examined. Characterization methods such as X-ray diffraction, atomic force microscopy and scanning electron microscopy together with nanoindentation reveal important structure–property relationships in the clay-based materials. Here, utilizing these techniques, we have discovered that MMT processing impacts the layered microstructure, chemical stability and, critically, the elastic modulus and hardness of bulk MMT samples. Particularly, the density of the pellets and the ordering of the clay platelets within them strongly influence the elastic modulus and hardness of the pellets. By increasing pressing force or by incorporating secondary components, the density, and therefore mechanical properties, can be increased. If the layered structure of the clay is destroyed by exfoliation, the mechanical properties will be compromised. Understanding these relationships will help guide new studies to engineer mechanically stable MMT-based materials for industrial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Supercritical drying of cementitious materials

Techniques to characterize the microstructure of hydrated cement require dried materials. However, the microstructure of hydrated products is significantly altered by high capillary forces during drying when using the conventional drying methods. To avoid drying stresses when preparing samples, we have employed supercritical drying (SCD) which has been used for decades to prepare aerogels that undergo no shrinkage during drying, but has rarely been used for cementitious materials. The pore solution is first replaced with isopropanol, and then with trifluoromethane (R23). The temperature and pressure are raised above the critical point, where no menisci or capillary pressure can exist; therefore, the dried samples are free of artifacts created by stresses. Images from scanning electron microscope show less compact morphology for supercritically dried samples than that dried by conventional methods, while BET surface areas of SCD samples are very close to samples dried by the isopropanol replacement method. This can be explained by the fact that isopropanol and supercritical fluid enter the micropores and block them. The nature of the chemical interactions of isopropanol and R23 with cement pastes are still not clear, but no reaction products were identified in the present study.

36 MATERIALS SCIENCE↗
DOE OSTI2017

An experimental study on the characterization of electric charge in electrostatic dust removal

Automatic dust removal using the electrostatic forces of electrodynamic screen (EDS) is an emerging method for mitigation of energy yield losses caused by dust accumulation on solar collectors. Both electric field distribution and dust particles' charge acquired during the removal process play pivotal roles in thorough evaluation of EDS performance. Previous studies have comprehensively analyzed the electric field distribution in EDS. In this paper we have conducted a number of experiments to examine how two EDS design parameters, electrode width and inter-electrode spacing, and two operational parameters, applied voltage and relative humidity, affect dust particles' charge. Sixteen EDS prototypes in two sets were developed and tested in a laboratory environment to study the acquired charge by dust particles via charge-to-mass ratio measurements. It has been shown that the charge-to-mass ratio is directly affected by the electric field intensity on an EDS surface. Furthermore, we have shown the detrimental impact of relative humidity on EDS performance. Here, the results are advantageous in the evaluation of EDS design and its optimization to attain maximum dust removal efficiency.

14 SOLAR ENERGY↗
DOE OSTI2022

Towards sharp error analysis of extended Lagrangian molecular dynamics

The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework for reducing the computational cost of a class of molecular dynamics simulations with constrained latent variables. The XLMD method relaxes the constraints by introducing a fictitious mass ε for the latent variables and solving a set of singularly perturbed ordinary differential equations. While favorable numerical performance of XLMD has been demonstrated in several different contexts in the past decade, mathematical analysis of the method remains scarce. Here, we propose the first error analysis of the XLMD method in the context of a classical polarizable force field model. While the dynamics with respect to the atomic degrees of freedom are general and nonlinear, the key mathematical simplification of the polarizable force field model is that the constraints on the latent variables are given by a linear system of equations. We prove that when the initial value of the latent variables is compatible in a sense that we define, XLMD converges as the fictitious mass ε is made small with $\mathscr{O}$(ε) error for the atomic degrees of freedom and with $\mathscr{O}$($\sqrt{ε}$) error for the latent variables, when the dimension of the latent variable d' is 1. Furthermore, when the initial value of the latent variables is improved to be optimally compatible in a certain sense, we prove that the convergence rate can be improved to $\mathscr{O}$(ε) for the latent variables as well. Numerical results verify that both estimates are sharp not only for d'=1, but also for arbitrary d'. In the setting of general d', we do obtain convergence, but with the non-sharp rate of $\mathscr{O}$($\sqrt{ε}$) for both the atomic and latent variables.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Data-driven upper bounds and event attribution for unprecedented heatwaves

The last decade has seen numerous record-shattering heatwaves in all corners of the globe. In the aftermath of these devastating events, there is interest in identifying worst-case thresholds or upper bounds that quantify just how hot temperatures can become. Generalized Extreme Value theory provides a data-driven estimate of extreme thresholds; however, upper bounds may be exceeded by future events, which undermines attribution and planning for heatwave impacts. Here, we show how the occurrence and relative probability of observed yet unprecedented events that exceed a priori upper bound estimates, so-called “impossible” temperatures, has changed over time. We find that many unprecedented events are actually within data-driven upper bounds, but only when using modern spatial statistical methods. Furthermore, there are clear connections between anthropogenic forcing and the “impossibility” of the most extreme temperatures. Robust understanding of heatwave thresholds provides critical information about future record-breaking events and how their extremity relates to historical measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations

In this work, molecular dynamics simulations were performed of the initial charging of a Li-ion nanobattery with a graphite anode and lithium hexaflourphosphate (LiPF 6 ) salt dissolved in ethylene carbonate (CO 3 C 2 H 4 ) solvent as the electrolyte solution. The charging was achieved through the application of external electric fields simulating voltage sources. A variety of force fields were combined to simulate the materials of the nanobattery, including the solid electrolyte interphase, metal collectors, and insulator cover. Some of the force field parameters were estimated using ab initio methods and others were taken from the literature. We studied the behavior of Li-ions traveling from cathode to anode through electrolyte solutions of concentrations 1.15 and 3.36 M. Time-dependent variables such as energy, temperature, volume, polarization, and mean square displacement are reported; a few of these variables, as well as others such as current, resistance, current density, conductivity, and resistivity are reported as a function of the external field and charging voltage. A solid electrolyte interphase (SEI) layer was also added to the model to study the mechanism behind the diffusion of the Li-ions through the SEI. As the battery is charged, the depletion of Li atoms in the cathode and their accumulation in the anode follow a linear increase of the polarizability in the solvent, until reaching a saturation point after which the charging of the battery stops, i.e., the energy provided by the external source decays to very low levels. Lastly, the nanobattery model containing the most common materials of a commercial lithium-ion battery is very useful to determine atomistic information that is difficult or too expensive to obtain experimentally; available data shows consistency with our results.

25 ENERGY STORAGE↗
DOE OSTI2018

Resonant torsion magnetometry in anisotropic quantum materials

Unusual behavior in quantum materials commonly arises from their effective low-dimensional physics, reflecting the underlying anisotropy in the spin and charge degrees of freedom. Here we introduce the magnetotropic coefficient k = ∂ 2 F/∂θ 2 , the second derivative of the free energy F with respect to the magnetic field orientation θ in the crystal. We show that the magnetotropic coefficient can be quantitatively determined from a shift in the resonant frequency of a commercially available atomic force microscopy cantilever under magnetic field. This detection method enables part per 100 million sensitivity and the ability to measure magnetic anisotropy in nanogram-scale samples, as demonstrated on the Weyl semimetal NbP. Measurement of the magnetotropic coefficient in the spin-liquid candidate RuCl 3 highlights its sensitivity to anisotropic phase transitions and allows a quantitative comparison to other thermodynamic coefficients via the Ehrenfest relations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An energy-optimization method to study gel-swelling in confinement

Using our open-source programming environment Morpho, an energy-optimization method is developed to compute equilibrium shapes of an arbitrarily confined swollen hydrogel. The internal strains and contact forces are measured, probing its mechanics.

Joshi, Chaitanya↗
DOE OSTI2014

Photodissociation of (SO{sub 2}⋯XH) Van der Waals complexes and clusters (XH = C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, C{sub 2}H{sub 6}) excited at 32 040–32 090 cm{sup −1} with formation of HSO{sub 2} and X

We studied photodecomposition dynamics of (SO{sub 2}⋯XH) Van der Waals’ (VdW) complexes and clusters in gas phase, with X = C{sub 2}H, C{sub 2}H{sub 3}, and C{sub 2}H{sub 5}. SO{sub 2} was excited by frequency-doubled radiation of a tunable dye laser and resonance-enhanced multiphoton ionization was used to detect the C{sub 2}H (m/z 25), C{sub 2}H{sub 3} (m/z 27), and C{sub 2}H{sub 5} (m/z 29) ions by time-of-flight mass spectroscopy. Spectra obtained at higher nozzle pressures (P{sub 0} > 2.5 atm) indicate formation of clusters. Detailed studies of the VdW complex structure were carried out by analyzing the rotational structure of the respective action spectra. We also performed ab initio theoretical analysis of structures of the VdW complexes and transitional states leading to photodecomposition. We find that the structure of the transition state is significantly different as compared to the equilibrium ground-state structure of the respective complex. The photodecomposition mechanism depends on the hydrocarbon molecule bound to SO{sub 2}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

First-principles study of carrier-induced ferromagnetism in bilayer and multilayer zigzag graphene nanoribbons

We studied magnetism in bilayer and multilayer zigzag graphene nanoribbons (ZGNRs) through first-principles density functional theory calculations. We found that the magnetic ground state of bilayer ZGNRs is the C-type antiferromagnetic (AFM) state, which is the AFM order between intraplane-edge carbon atoms and ferromagnetic (FM) order between interplane edge carbon atoms. In the cases of infinitely stacked multilayer ZGNRs, i.e., zigzag graphite nanoribbons, the C-type AFM state is also the most stable. By carrier doping, we found that the magnetic ground state changed from the C-AFM state to the FM state and, thus, realized two-dimensional FM surface (edge) states of graphite with a metallic conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Graphene in ohmic contact for both n-GaN and p-GaN

The wrinkles of single layer graphene contacted with either n-GaN or p-GaN were found both forming ohmic contacts investigated by conductive atomic force microscopy. The local I–V results show that some of the graphene wrinkles act as high-conductive channels and exhibiting ohmic behaviors compared with the flat regions with Schottky characteristics. We have studied the effects of the graphene wrinkles using density-functional-theory calculations. It is found that the standing and folded wrinkles with zigzag or armchair directions have a tendency to decrease or increase the local work function, respectively, pushing the local Fermi level towards n- or p-type GaN and thus improving the transport properties. These results can benefit recent topical researches and applications for graphene as electrode material integrated in various semiconductor devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

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

Hyperelastic tension of graphene

In this paper, we investigate the hyperelastic tensile behaviour of single layer graphene sheets (SLGSs). A one-term incompressible Ogden-type hyperelastic model is chosen to describe the mechanical response of C-C bonds. By establishing equality between the Ogden strain-energy and the variation of the Tersoff-Brenner interatomic potential, three different geometries of SLGSs are studied under tensile loading. We compute the Young's modulus, the finite-deformation Poisson's ratio, ultimate strains, total reactions, and the variation of the potential energy per carbon atom for large strains. Numerical simulations are compared with results obtained by molecular mechanics and molecular dynamics simulations, finite elements, continuum mechanics theory, and experiments. Our predictions are validated, revealing the potential predictive capabilities of the present hyperelastic framework for the analysis of graphene in the context of infinitesimal and large deformations. The good agreement found between our calculations and the published data suggests that graphene may be described as a hyperelastic material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Dynamic acoustic tractor beams

Pulling a sphere and vibrating it around an equilibrium position by amplitude-modulation in the near-field of a single finite circular piston transducer is theoretically demonstrated. Conditions are found where a fluid hexane sphere (with arbitrary radius) chosen as an example, centered on the axis of progressive propagating waves and submerged in non-viscous water, experiences an attractive (steady) force pulling it towards the transducer, as well as an oscillatory force forcing it to vibrate back-and-forth. Numerical predictions for the dynamic force illustrate the theory and suggest an innovative method in designing dynamic acoustical tractor beams.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗