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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Human-caused long-term changes in global aridity

Widespread aridification of the land surface causes substantial environmental challenges and is generally well documented. However, the mechanisms underlying increased aridity remain relatively underexplored. Here, we investigated the anthropogenic and natural factors affecting long-term global aridity changes using multisource observation-based aridity index, factorial simulations from the Coupled Model Intercomparison Project phase 6 (CMIP6), and rigorous detection and attribution (D&A) methods. Our study found that anthropogenic forcings, mainly rising greenhouse gas emissions (GHGE) and aerosols, caused the increased aridification of the globe and each hemisphere with high statistical confidence for 1965–2014; the GHGE contributed to drying trends, whereas the aerosol emissions led to wetting tendencies; moreover, the bias-corrected CMIP6 future aridity index based on the scaling factors from optimal D&A demonstrated greater aridification than the original simulations. These findings highlight the dominant role of human effects on increasing aridification at broad spatial scales, implying future reductions in aridity will rely primarily on the GHGE mitigation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Despite extensive studies of supercooled water, it remains challenging to understand its peculiar dynamic anomalous properties. In this work, we integrated full atomistic simulations of supercooled water over the temperature range of room temperature to 200 K using a quantum-mechanics-based polarizable force field with the dressed dynamics method that couples fast collision events and slow reorganization dynamics of hydrogen-bond networks. Our analysis unveils the salient multiscale features in the transient relaxation dynamics of supercooled water. A classical Langevin behavior dominates at fast timescales, while long-time relaxations unveil two different activation barriers in two temperature regions: below and above 230 K. The modulation of the entropy spectrum by temperature is elucidated in terms of a three-state model underlined by the complexity of the water dynamics associated with a topological transition of a strong hydrogen-bond network. This state-dependent network topology is quantitatively characterized by power-law exponents of inverse network connectivity from 200 to 298 K. Finally, this work provides valuable guidance for further studies on the transient relaxation dynamics of supercooled water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Co-orchestration of multiple instruments to uncover structure–property relationships in combinatorial libraries

The rapid growth of automated and autonomous instrumentation brings forth opportunities for the co-orchestration of multimodal tools that are equipped with multiple sequential detection methods or several characterization techniques to explore identical samples. This is exemplified by combinatorial libraries that can be explored in multiple locations via multiple tools simultaneously or downstream characterization in automated synthesis systems. In co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, an orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Herein, we propose and implement a co-orchestration approach for conducting measurements with complex observables, such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure and integration into an iterative workflow via multi-task Gaussian Processes (GPs). This approach further allows for the native incorporation of the system's physics via a probabilistic model as a mean function of the GPs. We illustrate this method for different modes of piezoresponse force microscopy and micro-Raman spectroscopy on a combinatorial Sm-BiFeO3 library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of the measured signals.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

Molecular dynamics simulation of self-rotation effects on ultra-precision polishing of single-crystal copper

Understanding the behaviors of the material removal mechanism of ultra-precision polishing process has been a critical issue of generating well-formed surface. In order to make clear the abrasive self-rotation effects on material removal at the atomic level, a three-dimensional molecular dynamics (MD) model is conducted to study the mechanics of ultra-precision polishing on single-crystal copper with a diamond abrasive and the effects of abrasive self-rotation velocity and direction. Morse potential energy function and EAM potential energy function are applied to model the copper/diamond and copper/copper interactions, respectively. The simulation results show that the deformation mechanism of single-crystal copper is due to the formation and movement of dislocations in the specimen. In addition, with the increasing of abrasive self-rotation velocity, the deformation mechanism falls from cutting to plowing regimes. The abrasive self-rotation velocity and direction have effects on the morphology and quality of the specimen surface, distribution and evolution of defects under the surface of the specimen. Also, the interatomic force between abrasive and specimen is studied to account for the effects of different polishing conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Wave–vortex interactions in the nonlinear Schrödinger equation

This is a theoretical study of wave–vortex interaction effects in the two-dimensional nonlinear Schrödinger equation, which is a useful conceptual model for the limiting dynamics of superfluid quantum condensates at zero temperature. The particular wave–vortex interaction effects are associated with the scattering and refraction of small-scale linear waves by the straining flows induced by quantized point vortices and, crucially, with the concomitant nonlinear back-reaction, the remote recoil, that these scattered waves exert on the vortices. Our detailed model is a narrow, slowly varying wavetrain of small-amplitude waves refracted by one or two vortices. Weak interactions are studied using a suitable perturbation method in which the nonlinear recoil force on the vortex then arises at second order in wave amplitude, and is computed in terms of a Magnus-type force expression for both finite and infinite wavetrains. In the case of an infinite wavetrain, an explicit asymptotic formula for the scattering angle is also derived and cross-checked against numerical ray tracing. Finally, under suitable conditions a wavetrain can be so strongly refracted that it collapses all the way onto a zero-size point vortex. This is a strong wave–vortex interaction by definition. The conditions for such a collapse are derived and the validity of ray tracing theory during the singular collapse is investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Edge-states ferromagnetism of WS{sub 2} nanosheets

The multilayer WS{sub 2} nanosheets prepared from WO{sub 3} nanowires exhibit strong ferromagnetic behavior with saturation magnetization (M{sub S}) of 0.0058 emu/g and coercive field (H{sub C}) of 92 Oe at room temperature. By decreasing the temperature down to 3 K the H{sub c} is increased up to 1115 Oe, revealing the existence of long-range magnetic ordering. Density functional theory spin-polarized calculations predict that strong ferromagnetic moments in WS{sub 2} nanosheets are attributed to the zigzag edge sulphur S and tungsten W atoms. Our findings also suggest that the WS{sub 2} nanosheets with a high density of edge spins could be used to fabricate spintronics devices, which are circuits utilizing the spin of the electron to process and store information.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Parameterization of interatomic potential by genetic algorithms: A case study

A framework for Genetic Algorithm based methodology is developed to systematically obtain and optimize parameters for interatomic force field functions for MD simulations by fitting to a reference data base. This methodology is applied to the fitting of ThO{sub 2} (CaF{sub 2} prototype) – a representative of ceramic based potential fuel for nuclear applications. The resulting GA optimized parameterization of ThO{sub 2} is able to capture basic structural, mechanical, thermo-physical properties and also describes defect structures within the permissible range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Study of vibrational modes in protonic conductor LaAlO{sub 3}

In this work, we are presenting the results of our theoretical investigation on the vibrational properties of LaAlO{sub 3} in its cubic phase by using lattice dynamical simulation method based on de Launey angular force (DAF) constant model to understand the role of phonon in this system. The calculated zone centre frequencies agree well with available existing results. The phonon dispersion curves of LaAlO{sub 3} in cubic phase are also drawn.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Temperature-dependent elastic properties of Ti{sub 1−x}Al{sub x}N alloys

Ti{sub 1−x}Al{sub x}N is a technologically important alloy that undergoes a process of high temperature age-hardening that is strongly influenced by its elastic properties. We have performed first principles calculations of the elastic constants and anisotropy using the symmetry imposed force constant temperature dependent effective potential method, which include lattice vibrations and therefore the effects of temperature, including thermal expansion and intrinsic anharmonicity. These are compared with in situ high temperature x-ray diffraction measurements of the lattice parameter. We show that anharmonic effects are crucial to the recovery of finite temperature elasticity. The effects of thermal expansion and intrinsic anharmonicity on the elastic constants are of the same order, and cannot be considered separately. Furthermore, the effect of thermal expansion on elastic constants is such that the volume change induced by zero point motion has a significant effect. For TiAlN, the elastic constants soften non-uniformly with temperature: C{sub 11} decreases substantially when the temperature increases for all compositions, resulting in an increased anisotropy. These findings suggest that an increased Al content and annealing at higher temperatures will result in a harder alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Bond orbital modelling of heterostructures

We propose a non-orthogonal sp{sup 3} hybrid bond orbital model to determine the electronic properties of semiconductor heterostructures. The model considers the non-orthogonality of sp{sup 3} hybrid states of nearest neighboring adjacent atoms using the intra-atomic Coulomb interactions corrected Hartree-Fock atomic energies and metallic contribution to calculate the valence band width energies of group IV elemental and group III-V and II-VI compound semiconductors without any adjustable parameter.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bond order predictions using deep neural networks

Machine learning is an extremely powerful tool for the modern theoretical chemist since it provides a method for bypassing costly algorithms for solving the Schrödinger equation. Already, it has proven able to infer molecular and atomic properties such as charges, enthalpies, dipoles, excited state energies, and others. Most of these machine learning algorithms proceed by inferring properties of individual atoms, even breaking down total molecular energy into individual atomic contributions. In this paper, we introduce a modified version of the Hierarchically Interacting Particle Neural Network (HIP-NN) capable of making predictions on the bonds between atoms rather than on the atoms themselves. We train the modified HIP-NN to infer bond orders for a large number of small organic molecules as computed via the Natural Bond Orbital package. We demonstrate that the trained model is extensible to molecules much larger than those in the training set by studying its performance on the COMP6 dataset. This method has applications in cheminformatics and force field parameterization and opens a promising future for machine learning models to predict other quantities that are defined between atoms such as density matrix elements, Hamiltonian parameters, and molecular reactivities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Scale translation yields insights into gas adsorption under nanoconfinement

This work describes a scale-translating simulation framework to investigate gas adsorption behavior in nanoconfined pores. The framework combines molecular simulations (MSs), equation of state (EoS), and lattice Boltzmann (LB) simulations. MSs reveal the physics of methane adsorption in nano-sized pores, where input values of fugacity coefficients are optimized based on EoS predictions. Then, an LB free-energy model, which incorporates a viral EoS, upscales intermolecular forces and estimates adsorption behavior via a proposed fluid–wall interaction model. Armed with the values of the LB interaction parameter as a function of pressure, the LB model is used to predict fluid behavior in irregular nanopores, and the results are validated against reference MS data. The LB model is then used to study adsorption behavior at a continuum scale in representative organic shale nanopores based on finely characterized Vaca Muerta shale samples. Furthermore, the results show that methane adsorption could significantly increase contained fluids by 10%–25% in pores smaller than 20 nm. However, in larger pores (40 nm to 90 nm), adsorption's impact diminishes to 2%–3%, suggesting sorption's negligible role beyond a 40 nm pore size.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Imaging latex–carbon nanotube composites by subsurface electrostatic force microscopy

Electrostatic modes of atomic force microscopy have shown to be non-destructive and relatively simple methods for imaging conductors embedded in insulating polymers. Here we use electrostatic force microscopy to image the dispersion of carbon nanotubes in a latex-based conductive composite, which brings forth features not observed in previously studied systems employing linear polymer films. A fixed-potential model of the probe-nanotube electrostatics is presented which in principle gives access to the conductive nanoparticle's depth and radius, and the polymer film dielectric constant. Comparing this model to the data results in nanotube depths that appear to be slightly above the film–air interface. Furthermore, this result suggests that water-mediated charge build-up at the film–air interface may be the source of electrostatic phase contrast in ambient conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Large covariance matrices: smooth models from the two-point correlation function

We introduce a new method for estimating the covariance matrix for the galaxy correlation function in surveys of large-scale structure. Our method combines simple theoretical results with a realistic characterization of the survey to dramatically reduce noise in the covariance matrix. For example, with an investment of only ≈1000 CPU hours we can produce a model covariance matrix with noise levels that would otherwise require ~35 000 mocks. Non-Gaussian contributions to the model are calibrated against mock catalogues, after which the model covariance is found to be in impressive agreement with the mock covariance matrix. Since calibration of this method requires fewer mocks than brute force approaches, we believe that it could dramatically reduce the number of mocks required to analyse future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Atomistic simulations of the thermal conductivity of liquids

We present a method based on sinusoidal approach to equilibrium molecular dynamics (SAEMD) to compute the thermal conductivity of liquids Similar to nonequilibrium molecular dynamics, and unlike equilibrium simulations based on the Green-Kubo formalism, the method only requires the calculation of forces and total energies. The evaluation of heat fluxes and energy densities is not necessary, thus offering the promise of efficiently implementing first principles simulations based on density functional theory or deep molecular dynamics. Our approach is a generalization of SAEMD for solids, where the thermal conductivity is computed in the steady state, instead of a transient regime, thus properly taking into account diffusive terms in the heat equation. We present results for liquid water at ambient conditions and under pressure and discuss simulation requirements to obtain converged values of the thermal conductivity as a function of size and simulation time.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lowering of Tc in Van Der Waals Layered Materials Under In-Plane Strain

The dependence of electromechanical behavior on strain in ferroelectric materials can be leveraged as parameter to tune ferroelectric properties such as the Curie temperature. For van der Waals materials, a unique opportunity arises because of wrinkling, bubbling, and Moiré phenomena accessible due to structural properties inherent to the van der Waals gap. Here, we use piezoresponse force microscopy and unsupervised machine learning methods to gain insight into the ferroelectric properties of layered CuInP2S6 where local areas are strained in-plane due to a partial delamination, resulting in a topographic bubble feature. We observe significant differences between strained and unstrained areas in piezoresponse images as well as voltage spectroscopy, during which strained areas show a sigmoid-shaped response usually associated with the response measured around the Curie temperature, indicating a lowering of the Curie temperature under tensile strain. These results suggest that strain engineering might be used to further increase the functionality of CuInP2S6 through locally modifying ferroelectric properties on the micro- and nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Objective analysis of impressed chisel toolmarks

Historical and recent challenges to the practice of comparative forensic examination have created a driving force for the formation of objective methods for toolmark identification. In this study, fifty sequentially manufactured chisels were used to create impression toolmarks in lead (500 toolmarks total). An algorithm previously used to statistically separate known matching and nonmatching striated screwdriver marks and quasi-striated plier marks was used to evaluate the chisel marks. Impression toolmarks, a more complex form of toolmark, pose a more difficult test for the algorithm that was originally designed for striated toolmarks. Lastly, results show in this instance that the algorithm can separate matching and nonmatching impression marks, providing further validation of the assumption that toolmarks are identifiably unique.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Ferroelectricity in a semiconducting all-inorganic halide perovskite

Ferroelectric semiconductors are rare materials with both spontaneous polarizations and visible light absorptions that are promising for designing functional photoferroelectrics, such as optical switches and ferroelectric photovoltaics. The emerging halide perovskites with remarkable semiconducting properties also have the potential of being ferroelectric, yet the evidence of robust ferroelectricity in the typical three-dimensional hybrid halide perovskites has been elusive. Here, we report on the investigation of ferroelectricity in all-inorganic halide perovskites, CsGeX 3 , with bandgaps of 1.6 to 3.3 eV. Their ferroelectricity originates from the lone pair stereochemical activity in Ge (II) that promotes the ion displacement. This gives rise to their spontaneous polarizations of ~10 to 20 μC/cm 2 , evidenced by both ab initio calculations and key experiments including atomic-level ionic displacement vector mapping and ferroelectric hysteresis loop measurement. Furthermore, characteristic ferroelectric domain patterns on the well-defined CsGeBr 3 nanoplates are imaged with both piezo-response force microscopy and nonlinear optical microscopic method.

36 MATERIALS SCIENCE↗