Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “surface energetics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms

Harnessing aluminum oxidation energy requires navigating the particle's passivation shell composed of alumina. The shell is a barrier to aluminum oxidation but can also exothermically react with halogenated species and therefore contribute to the overall energy generated during aluminum particle combustion. Fluorination reactions with alumina have been studied because fluorine is abundant in binder formulations that commonly surround aluminum particles in an energetic mixture. However, iodine has emerged as an alternative halogenated-based binder or oxidizer because iodine gas provides ancillary benefits such as chemical neutralization of biological agents or sterilization of contaminated environments. Furthermore, this study used density functional theory (DFT) calculations to evaluate potential reaction pathways for aluminum–iodine combustion. Relative to fluorinated fragments such as HF and F – , the adsorption energies associated with HI and I– are nearly triple the exchange reaction energy available from fluorination reactions with alumina (–189 and –278 kJ mol –1 for HI and I – , respectively). However, exchange reactions between iodinated species and the alumina surface are energetically unfavorable. These results explain that through adsorption, alumina surface exothermic reactions with iodine are more energetic than with fluorine fragments. Experiments performed with differential scanning calorimetry (DSC) confirm the higher magnitude of energy generated for iodination compared with fluorination reactions with alumina. Additionally, strong adsorption energies can promote synthesis of new shell chemistries. Adsorption in solution will promote alumina dissolution and iodine precipitation reactions to produce hydroxyl complexes and iodinated species synthesized on the surface of the particle, thereby replacing alumina with alternative passivation shell chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Systematic softening in universal machine learning interatomic potentials

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have led to universal MLIPs (uMLIPs) that are pre-trained on diverse datasets, providing opportunities for universal force fields and foundational machine learning models. However, their performance in extrapolating to out-of-distribution complex atomic environments remains unclear. In this study, we highlight a consistent potential energy surface (PES) softening effect in three uMLIPs: M3GNet, CHGNet, and MACE-MP-0, which is characterized by energy and force underprediction in atomic-modeling benchmarks including surfaces, defects, solid-solution energetics, ion migration barriers, phonon vibration modes, and general high-energy states. The PES softening behavior originates primarily from the systematically underpredicted PES curvature, which derives from the biased sampling of near-equilibrium atomic arrangements in uMLIP pre-training datasets. Our findings suggest that a considerable fraction of uMLIP errors are highly systematic, and can therefore be efficiently corrected. We argue for the importance of a comprehensive materials dataset with improved PES sampling for next-generation foundational MLIPs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic scale investigation of aluminum incorporation, defects, and phase stability in β -(Al x Ga 1-x ) 2 O 3 films

The development of novel ultra-wide bandgap (UWBG) materials requires precise understanding of the atomic level structural origins that give rise to their important properties. We study the aluminum atom incorporation, defect formation, and their relationships with phase stability in β-(Al x Ga 1-x ) 2 O 3 films, a promising candidate for UWBG applications, to explain atomic scale structural characteristics and properties using a combination of quantitative scanning transmission electron microscopy (STEM) and density functional theory (DFT). Our STEM analysis indicates that ~54% of the incorporated Al substitutes on the octahedrally coordinated Ga 2 site in a series of films grown with different techniques and alloy concentrations. DFT calculations show that, while Al energetically prefers the octahedral site, surface reconstructions and kinetic limitations during the epitaxial growth are responsible for Al occupying both octahedral and tetrahedral sites in (Al x Ga 1-x ) 2 O 3 , ultimately limiting the stability of the β-phase at x < ~50%. Local heterogeneity of composition results in the formation of a planar defect, affecting the stability of the β-phase. The similarity of such inclusions to the metastable γ-phase is discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1989

New results in the theory of dust grain alignment

Two complementary approaches are used in an attempt to propose an appropriate formulation of the solution to the problem of magnetic alignment of grains in the diffuse and/or the more denser clouds, whatever the mechanism of rotational excitation can be. The interest of such a unified formulation is mainly that the same theoretical expression for polarization can be used everywhere, allowing for easier comparisons between regions where the physical conditions are highly different. The first consists in applying a Monte-Carlo method to a limited number of representative cases, for which all the torques acting on the grain are taken into account: impulsive random torques due to direct collisions with gas atoms, to evaporation of atoms from the surface, and to exo-energetic recombinations forming hydrogen molecules, followed by violent ejections from peculiar sites; magnetic torques. Three characteristic times are associated with these torques: the collisional damping time, the time necessary to change completely the actual sites configuration narrowly bound to the correlation time of the suprathermal torque; and the magnetic damping time. The second approach starts from a heuristic point of view. It consists in a generalization of results (Cugnon, 1983; see also Purcell and Spitzer, 1971; Greenberg, 1978) obtained for thermal alignment to the suprathermal case. It appears indeed that in two extreme cases, the thermal formulation may be used after redefinition of involved times and temperatures.

Cugnon, Pierre↗
NASA NTRS1991

Dynamo magnetic-field generation in turbulent accretion disks

Magnetic fields can play important roles in the dynamics and evolution of accretion disks. The presence of strong differential rotation and vertical density gradients in turbulent disks allows the alpha-omega dynamo mechanism to offset the turbulent dissipation and maintain strong magnetic fields. It is found that MHD dynamo magnetic-field normal modes in an accretion disk are highly localized to restricted regions of a disk. Implications for the character of real, dynamically constrained magnetic fields in accretion disks are discussed. The magnetic stress due to the mean magnetic field is found to be of the order of a viscous stress. The dominant stress, however, is likely to come from small-scale fluctuating magnetic fields. These fields may also give rise to energetic flares above the disk surface, providing a possible explanation for the highly variable hard X-ray emission from objects like Cyg X-l.

Stepinski, T. F.↗
NASA NTRS2004

Latent Heating from TRMM Satellite Measurements

Rainfall production is the fundamental variable within the Earth's hydrological cycle because it is both the principal forcing term in surface water budgets and its energetics corollary, latent heating, is the principal source of atmospheric diabatic heating. Latent heat release itself is a consequence of phase changes between the vapor, liquid, and frozen states of water. The properties of the vertical distribution of latent heat release modulate large-scale meridional and zonal circulations within the tropics - as well as modifying the energetic efficiencies of midlatitude weather systems. This paper focuses on the retrieval of latent heat release from satellite measurements generated by the Tropical Rainfall Measuring Mission (TRMM) satellite observatory, which was launched in November 1997 as a joint American-Japanese space endeavor. Since then, TRMM measurements have been providing an accurate four-dimensional account of rainfall over the global tropics and sub-tropics, information which can be used to estimate the space-time structure of latent heating across the Earth's low latitudes. The paper examines how the observed TRMM distribution of rainfall has advanced an understanding of the global water and energy cycle and its consequent relationship to the atmospheric general circulation and climate via latent heat release. A set of algorithm methodologies that are being used to estimate latent heating based on rain rate retrievals from the TRMM observations are described. The characteristics of these algorithms and the latent heating products that can be generated from them are also described, along with validation analyses of the heating products themselves. Finally, the investigation provides an overview of how TRMM-derived latent heating information is currently being used in conjunction with global weather and climate models, concluding with remarks intended to stimulate further research on latent heating retrieval from satellites.

Tao, Wei-Kuo↗
NASA NTRS2005

Latent Heating from TRMM Satellite Measurements

Rainfall production is a fundamental process within the Earth;s hydrological cycle because it represents both a principal forcing term in surface water budgets, and its energetics corollary, latent heating, is the principal source of atmospheric diabatic heating. Latent heat release itself is a consequence of phase changes between the vapor, liquid, and frozen states of water. The properties of the vertical distribution of latent heat release modulate large-scale meridional and zonal circulations with the Tropics - as well as modify the energetic efficiencies of mid-latitude weather systems. This paper highlights the retrieval of observatory, which was launched in November 1997 as a joint American-Japanese space endeavor. Since then, TRMM measurements have been providing an accurate four-dimensional amount of rainfall over the global Tropics and sub-tropics - information which can be used to estimate the spacetime structure of latent heating across the Earth's low latitudes. A set of algorithm methodologies has and continues to be developed to estimate latent heating based on rain rate profile retrievals obtained from TRMM measurements. These algorithms are briefly described followed by a discussion of the foremost latent heating products that can be generate from them. The investigation then provides an overview of how TRMM-derived latent heating information is currently being used in conjunction with global weather and climate models, concluding with remarks intended to stimulate further research on latent heating retrieval from satellites.

Tao, W.-K.↗
NASA NTRS2012

TRMM Latent Heating Retrieval and Comparisons with Field Campaigns and Large-Scale Analyses

Rainfall production is a fundamental process within the Earth's hydrological cycle because it represents both a principal forcing term in surface water budgets, and its energetics corollary, latent heating (LH), is one of the principal sources of atmospheric diabatic heating. Latent heat release itself is a consequence of phase changes between the vapor, liquid, and frozen states of water. The vertical distribution of LH has a strong influence on the atmosphere, controlling large-scale tropical circulations, exciting and modulating tropical waves, maintaining the intensities of tropical cyclones, and even providing the energetics of midlatitude cyclones and other mobile midlatitude weather systems. Moreover, the processes associated with LH result in significant non-linear changes in atmospheric radiation through the creation, dissipation and modulation of clouds and precipitation. Yanai et al. (1973) utilized the meteorological data collected from a sounding network to present a pioneering work on thermodynamic budgets, which are referred to as the apparent heat source (Q1) and apparent moisture sink (Q2). Yanai's paper motivated the development of satellite-based LH algorithms and provided a theoretical background for imposing large-scale advective forcing into cloud-resolving models (CRMs). These CRM-simulated LH and Q1 data have been used to generate the look-up tables used in LH algorithms. This paper examines the retrieval, validation, and application of LH estimates based on rain rate quantities acquired from the Tropical Rainfall Measuring Mission satellite (TRMM). TRMM was launched in November 1997 as a joint enterprise between the American and Japanese space agencies -- with overriding goals of providing accurate four-dimensional estimates of rainfall and LH over the global Tropics and subtropics equatorward of 35o. Other literature has acknowledged the achievement of the first goal of obtaining an accurate rainfall climatology. This paper describes the second major goal of obtaining credible LH estimates as well as their applications within TRMM's zone of coverage, the standard TRMM LH products, and areas for further improvement.

latent heating↗
NASA NTRS2016

Ion-Scale Structure in Mercury's Magnetopause Reconnection Diffusion Region

The strength and time dependence of the electric field in a magnetopause diffusion region relate to the rate of magnetic reconnection between the solar wind and a planetary magnetic field. Here we use approximately 150 milliseconds measurements of energetic electrons from the Mercury Surface, Space Environment, GEochemistry, and Ranging (MESSENGER) spacecraft observed over Mercury's dayside polar cap boundary (PCB) to infer such small-scale changes in magnetic topology and reconnection rates. We provide the first direct measurement of open magnetic topology in flux transfer events at Mercury, structures thought to account for a significant portion of the open magnetic flux transport throughout the magnetosphere. In addition, variations in PCB latitude likely correspond to intermittent bursts of approximately 0.3 to 3 millivolts per meter reconnection electric fields separated by approximately 5 to10 seconds, resulting in average and peak normalized dayside reconnection rates of approximately 0.02 and approximately 0.2, respectively. These data demonstrate that structure in the magnetopause diffusion region at Mercury occurs at the smallest ion scales relevant to reconnection physics.

Gershman, Daniel J.↗
NASA NTRS2019

Latent Heating Algorithm

Rainfall production is a fundamental process within the Earth's hydrological cycle because it represents both a principal forcing term in surface water budgets, and its energetics corollary, latent heating, is the principal source of atmospheric diabatic heating. Latent heat release itself is a consequence of phase changes between the vapor, liquid, and frozen states of water. The properties of the vertical distribution of latent heat release modulate large-scale meridional and zonal circulations within the Tropics - as well as modify the energetic efficiencies of mid-latitude weather systems. This paper highlights the retrieval of latent heat release from satellite measurements generated by the Tropical Rainfall Measuring Mission (TRMM) and Global Precipitation Measurement (GPM) Mission satellite observatory, which were launched in November 1997 and February 2014, respectively. Both TRMM and GPM measurements have been providing an accurate four-dimensional account of rainfall over the global Tropics and mid-latitudes: information that can be used to estimate the space-time structure of latent heating.Two sets of latent heating (LH) retrieval algorithm methodologies (Goddard Convective-Stratiform Heating or CSH, and Japan's Spectral Latent Heating or SLH) have been developed to estimate latent heating based on rain rate profile retrievals obtained from TRMM and GPM measurements. The differences and similarities between the CSH and SLH algorithm designs will be presented. The presentation then will provide the results of LH structures derived from the TRMM and GPM. At the end of presentation, the further research on latent heating retrieval from satellites will be discussed.

Tao, Wei-Kuo↗
DOE OSTI2021

Assessing the Role of Interfacial and Metal Sites in Pt/TiO2-Catalyzed Acetic Acid Hydrodeoxygenation

The work summarized in this presentation builds off of these studies, utilizing atomic-scale modeling to discern the role of Pt-metal and Pt-TiO2-interfacial sites in promoting key C-C bond-breaking, C-O bond-breaking, and (de)hydrogenation steps in acetic acid HDO. By considering Pt(111) and Pt-TiO2-interface surface models, adsorption and reaction energetics calculated by density funcational theory provide fundamental insights into the role of both interfacial sites and oxygen vacancies in promoting desired deoxygenation pathways over undesired decarboxylation/decarbonylation pathways.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Assessing the Role of Interfacial and Metal Sites in Pt/TiO2-Catalyzed Acetic Acid Hydrodeoxygenation

Thermochemical conversion of biomass to produce drop-in quality biofuels typically involves hydrodeoxygenation (HDO) steps following catalytic fast pyrolysis (CFP) to remove excess oxygen and create a more stable bio-oil product. HDO involves co-feeding the CFP vapor-phase product and H2 gas over a bi-functional catalyst. Reducible metal oxide-supported noble-metal catalysts (e.g., Pt/TiO2) are promising materials for HDO chemistry, with recent work aiming to elucidate the role of various Pt/TiO2 actives sites (i.e., Pt-metal, TiO2-support, Pt-TiO2-interfacial sites) in the competing desired deoxygenation and undesired decarboxylation/decarbonylation reactions for important classes of CFP vapor model compounds. Carboxylic acids are one important class of bio-derived compounds that has not been studied extensively for HDO on Pt/TiO2, particularly at the atomic level. Past experimental work evaluating Pt/C and Pt/TiO2 catalysts for acetic acid HDO (AA-HDO) demonstrated selectivity toward C-C and C-O bond-dissociation products, respectively. This work utilizes atomic-scale modeling to discern the role of Pt-metal and Pt-TiO2-interfacial sites in promoting key C-C bond-breaking, C-O bond-breaking, and (de)hydrogenation steps in AA-HDO. Using Pt(111) and Pt-TiO2-interface surface models, adsorption and reaction energetics calculated by density functional theory provide fundamental insights into the role of interfacial sites and oxygen vacancies in promoting desired deoxygenation pathways over undesired decarboxylation/decarbonylation pathways.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
NASA NTRS1973

Positron-annihilation radiation from neutron stars.

Matter accreted on the surfaces of neutron stars consists of energetic particles of a few tens to one or two hundred MeV per nucleon, depending on the neutron-star mass. In addition to heat, such particles produce nuclear reactions with the surface material. It is proposed that the recently observed 473 plus or minus 30 keV spectral feature from the galactic center is gravitationally redshifted positron-annihilation radiation produced at the surfaces of neutron stars. The principal observational tests of the model would be the detection of nuclear gamma-ray lines from the galactic center.

Ramaty, R.↗
DOE OSTI2021

Molecular-level understanding of gibbsite particle aggregation in water

Using molecular dynamics simulations, we investigate the molecular scale origin of crystal face selectivity when one gibbsite particle attaches to another in water. A comparison of the free energy per unit surface area of particle–particle attachment indicates that particle attachment through edge surfaces, where the edge surfaces are either (1 0 0) or (1 1 0) crystal faces, is more energetically favorable compared to attachment between two basal surfaces (i.e., (0 0 1) crystal faces) or between the basal surface of one particle and the edge surface of another. This result suggests that gibbsite crystals with low basal/edge surface area ratio will preferentially attach through edge surfaces, potentially helping the crystals grow laterally. However, for larger gibbsite particles (high basal/edge surface area ratio) the total free energy, not normalized by surface area, of particle attachment through the basal surfaces is lower (more negative) than attachment through the edge surfaces, indicating that larger gibbsite particles will preferentially aggregate through basal surface attachments. The short-range electrostatic interactions including the interparticle hydrogen bonds from surface –OH groups drive particle attachment, and the dominant contribution to the free energy minimum is enthalpic rather than entropic. However, the enthalpy of basal-edge attachment is significantly offset by the entropy leading to a higher free energy (less negative) compared to that of basal-basal attachment. Study of the free energy for a few imperfect attachments of two particles indicates a higher free energy (i.e., less negative, less stable), compared to a perfect attachment

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Lunar surface - Sputtering and secondary ion mass spectrometry

Laboratory and Apollo observations are combined to describe the sputtering of the lunar surface and the composition of the ejecta with special reference to O. The atmospheric inventory appears to be dominated by micrometeorite vaporization of lunar grains. Sputtering effects are observable in the local plasma due to ion ejection, in the extended atmosphere through energetic neutral ejection, and on grain surfaces through the chemical fractionation of the redoposited sputter-ejecta. Ionization of the micrometeorite-vapor also contributes to the local plasma.

Johnson, R. E.↗
DOE OSTI2021

Vacancy surface migration mechanisms in dilute nickel-chromium alloys

We investigate the unitary mechanisms related to the surface migration of vacancies in dilute Ni-Cr alloys via first-principle calculations. We survey a complete set of surface and sub-surface migration paths for vacancies near the (100) free surface and calculate the corresponding migration barriers. Our results show that a vacancy migrating towards the free surface will face lower energy barriers to migrate via atomic exchange with a neighboring Cr atom rather than with a Ni atom. Once a vacancy reaches the free surface, it will be trapped there. Our results also reveal that, when a Cr atom sits in the atomic plane just below the free surface, any in-plane vacancy hopping jump that would result in the vacancy sitting on top a subsurface Cr atom is energetically unfavorable. Taken together, these fundamental unitary surface migration mechanisms offer insights into the complex interactions between surface segregation and vacancy migration phenomena in Ni-Cr-based alloys.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Environmental Impact Specification for Direct Space Weathering of Kuiper Belt and Oort Cloud Objects

The Direct Space Weathering Project of NASA's Outer Planets Research Program addresses specification of the plasma and energetic particle environments for irradiation and surface chemical processing of icy bodies in the outer solar system and the local interstellar medium. Knowledge of the radiation environments is being expanded by ongoing penetration of the twin Voyager spacecraft into the heliosheath boundary region of the outer heliosphere and expected emergence within the next decade into the very local interstellar medium. The Voyager measurements are being supplemented by remote sensing from Earth orbit of energetic neutral atom emission from this boundary region by NASA's Interstellar Boundary Explorer (IBEX). Although the Voyagers long ago passed the region of the Classical Kuiper Belt, the New Horizons spacecraft will encounter Pluto in 2015 and thereafter explore one or more KBOs, meanwhile providing updated measurements of the heliospheric radiation environment in this region. Modeling of ion transport within the heliosphere allows specification of time-integrated irradiation effects while the combination of Voyager and IBEX data supports projection of the in-situ measurements into interstellar space beyond the heliosheath. Transformation of model ion flux distributions into surface sputtering and volume ionization profiles provides a multi-layer perspective for space weathering impact on the affected icy bodies and may account for some aspects of color and compositional diversity. Other important related factors may include surface erosion and gardening by meteoritic impacts and surface renewal by cryovolcanism. Chemical products of space weathering may contribute to energy resources for the latter.

Cooper, John F.↗
DOE OSTI2023

Understanding the Mechanism of Secondary Cation Release from the (001) Surface of Li(Ni 1/3 Mn 1/3 Co 1/3 )O 2 : Insights from First-Principles

The transformations of complex metal oxides in aqueous settings must be studied to form a chemical understanding of how technologically relevant nanomaterials impact the environment upon disposal. Owing to the inherent heterogeneity and structural complexity of the ternary intercalation material Li(Ni x Mn y Co 1-x-y )O 2 (NMC), the mechanisms of chemical processes at the solid–water interfac e are challenging to model. Here, density functional theory (DFT) + solvent ion methodology is used to study the energetics of stepwise release of two surface metals following unique pathways. Further, the study spans different combinations of metal removal and also considers unique patterns of defects formed by modeling the NMC surface in supercells. The approach here also considers the equilibration of the surface with the surroundings between successive metal removals. A key finding is that a second metal removal prefers to proceed at a metal lattice site adjacent to the initial defect, and this is attributed in part to how the resulting slab with two metal vacancies maintains the most antiferromagnetic couplings between the remaining Ni/Mn.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗