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DOE OSTI2017

The Climate Response to Stratospheric Aerosol Geoengineering Can Be Tailored Using Multiple Injection Locations

By injecting different amounts of SO 2 at multiple different latitudes, the spatial pattern of aerosol optical depth (AOD) can be partially controlled. This leads to the ability to influence the climate response to geoengineering with stratospheric aerosols, providing the potential for design. In this work, we use simulations from the fully coupled whole-atmosphere chemistry climate model CESM1(WACCM) to demonstrate that by appropriately combining injection at just four different locations, 30°S, 15°S, 15°N, and 30°N, then three spatial degrees of freedom of AOD can be achieved: an approximately spatially uniform AOD distribution, the relative difference in AOD between Northern and Southern Hemispheres, and the relative AOD in high versus low latitudes. For forcing levels that yield 1–2°C cooling, the AOD and surface temperature response are sufficiently linear in this model so that the response to different combinations of injection at different latitudes can be estimated from single-latitude injection simulations; nonlinearities associated with both aerosol growth and changes to stratospheric circulation will be increasingly important at higher forcing levels. Optimized injection at multiple locations is predicted to improve compensation of CO 2 -forced climate change relative to a case using only equatorial aerosol injection (which overcools the tropics relative to high latitudes). The additional degrees of freedom can be used, for example, to balance the interhemispheric temperature gradient and the equator to pole temperature gradient in addition to the global mean temperature. Further research is needed to better quantify the impacts of these strategies on changes to long-term temperature, precipitation, and other climate parameters.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Activation of CH 4 by Th + as Studied by Guided Ion Beam Mass Spectrometry and Quantum Chemistry

The reaction of atomic thorium cations with CH4 (CD4) and the collision-induced dissociation (CID) of ThCH4+ with Xe are studied using guided ion beam tandem mass spectrometry. In the methane reactions at low energies, ThCH2+ (ThCD2+) is the only product; however, the energy dependence of the cross-section is inconsistent with a barrierless exothermic reaction as previously assumed on the basis of ion cyclotron resonance mass spectrometry results. The dominant product at higher energies is ThH+ (ThD+), with ThCH3+ (ThCD3+) having a similar threshold energy. The latter product subsequently decomposes at still higher energies to ThCH+ (ThCD+). CID of ThCH4+ yields atomic Th+ as the exclusive product. The cross-sections of all product ions are modeled to provide 0 K bond dissociation energies (in eV) of D0(Th+–H) ≥ 2.25 ± 0.18, D0(Th+–CH) = 6.19 ± 0.16, D0(Th+–CH2) ≥ 4.54 ± 0.09, D0(Th+–CH3) = 2.60 ± 0.30, and D0(Th+–CH4) = 0.47 ± 0.05. Quantum chemical calculations at several levels of theory are used to explore the potential energy surfaces for activation of methane by Th+, and the effects of spin–orbit coupling are carefully considered. When spin–orbit coupling is explicitly considered, a barrier for C–H bond activation that is consistent with the threshold measured for ThCH2+ formation (0.17 ± 0.02 eV) is found at all levels of theory, whereas this barrier is observed only at the BHLYP and CCSD(T) levels otherwise. The observation that the CID of the ThCH4+ complex produces Th+ as the only product with a threshold of 0.47 eV indicates that this species has a Th+(CH4) structure, which is also consistent with a barrier for C–H bond activation. This barrier is thought to exist as a result of the mixed (4F,2D) electronic character of the Th+J = 3/2 ground level combined with extensive spin–orbit effects.

Chemistry↗

DOE OSTI2014

Periodic subsystem density-functional theory

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Azole energetic materials: Initial mechanisms for the energy release from electronical excited nitropyrazoles

Decomposition of energetic material 3,4-dinitropyrazole (DNP) and two model molecules 4-nitropyrazole and 1-nitropyrazole is investigated both theoretically and experimentally. The initial decomposition mechanisms for these three nitropyrazoles are explored with complete active space self-consistent field (CASSCF) level. The NO molecule is observed as an initial decomposition product from all three materials subsequent to UV excitation. Observed NO products are rotationally cold (<50 K) for all three systems. The vibrational temperature of the NO product from DNP is (3850 ± 50) K, 1350 K hotter than that of the two model species. Potential energy surface calculations at the CASSCF(12,8)/6-31+G(d) level illustrate that conical intersections plays an essential role in the decomposition mechanism. Electronically excited S{sub 2} nitropyraozles can nonradiatively relax to lower electronic states through (S{sub 2}/S{sub 1}){sub CI} and (S{sub 1}/S{sub 0}){sub CI} conical intersection and undergo a nitro-nitrite isomerization to generate NO product either in the S{sub 1} state or S{sub 0} state. In model systems, NO is generated in the S{sub 1} state, while in the energetic material DNP, NO is produced on the ground state surface, as the S{sub 1} decomposition pathway is energetically unavailable. The theoretically predicted mechanism is consistent with the experimental results, as DNP decomposes in a lower electronic state than do the model systems and thus the vibrational energy in the NO product from DNP should be hotter than from the model systems. The observed rotational energy distributions for NO are consistent with the final structures of the respective transition states for each molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Development of attenuation and diffraction corrections for linear and nonlinear Rayleigh surface waves radiating from a uniform line source

In recent studies with nonlinear Rayleigh surface waves, harmonic generation measurements have been successfully employed to characterize material damage and microstructural changes, and found to be sensitive to early stages of damage process. A nonlinearity parameter of Rayleigh surface waves was derived and frequently measured to quantify the level of damage. The accurate measurement of the nonlinearity parameter generally requires making corrections for beam diffraction and medium attenuation. These effects are not generally known for nonlinear Rayleigh waves, and therefore not properly considered in most of previous studies. In this paper, the nonlinearity parameter for a Rayleigh surface wave is defined from the plane wave displacement solutions. We explicitly define the attenuation and diffraction corrections for fundamental and second harmonic Rayleigh wave beams radiated from a uniform line source. Attenuation corrections are obtained from the quasilinear theory of plane Rayleigh wave equations. To obtain closed-form expressions for diffraction corrections, multi-Gaussian beam (MGB) models are employed to represent the integral solutions derived from the quasilinear theory of the full two-dimensional wave equation without parabolic approximation. Diffraction corrections are presented for a couple of transmitter-receiver geometries, and the effects of making attenuation and diffraction corrections are examined through the simulation of nonlinearity parameter determination in a solid sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Elucidating Hydrogen Reaction-Induced Water Desorption from Oxide-Passivated Metal Surfaces for Plasma Applications

Elucidating the mechanisms responsible for sub-microsecond desorption of water and other impurities from electrode surfaces at high heating rates is crucial for understanding pulsed power behavior. Ionization of desorbed impurities in the vacuum regions causes power or current loss; devising methods to limit such desorption during the short time scale of pulsed power is needed to improve corresponding applications. Previous molecular modeling studies have strongly suggested that, under high vacuum conditions, the amount of water impurity desorbing from oxide surfaces on metal electrodes is at a sub-monolayer level at room temperature, which appears insufficient to explain observed pulsed power energy losses at high current densities. In this work, we apply Density Functional Theory (DFT) techniques to show that hydrogen trapped inside iron metal can diffuse into hematite (α-Fe 2 O 3 ) on the metal surface, ultimately reacting with the oxide to form Fe(II) and H 2 O. The latter desorbs at elevated temperature and may explain the anomalous amount of desorbed impurity inferred from pulsed-power experiments. We also apply a suite of characterization techniques to demonstrate that when iron metal is heated to 650 °C, the dominant surface oxide component becomes α-Fe 2 O 3 . The oxide facets exposed are found to be a mixture of (0001), (10-10), and others, in agreement with the DFT models used.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2018

Density of Electronic States in the Conduction Band of Ultrathin Films of Naphthalenedicarboxylic Anhydride and Naphthalenetetracarboxylic Dianhydride on the Surface of Oxidized Silicon

The results of examination of the electronic structure of the conduction band of naphthalenedicarboxylic anhydride (NDCA) films in the process of their deposition on the surface of oxidized silicon are presented. These results were obtained using total current spectroscopy (TCS) in the energy range from 5 to 20 eV above the Fermi level. The energy position of the primary maxima of the density of unoccupied states (DOUS) of an NDCA film was determined based on the experimental TCS data and calculated data and compared with the position of the DOUS maxima of a naphthalenetetracarboxylic dianhydride (NTCDA) film. The theoretical analysis involved calculating the energies and the spatial distribution of orbitals of the molecules under study at the B3LYP/6-31G(d) DFT (density functional theory) level and correcting the obtained energies in accordance with the procedure that was proven effective in earlier studies of the conduction band of films of small conjugated organic molecules. It was found that the DOUS maxima of the NTCDA film in the studied energy interval from 5 to 20 eV above the Fermi level are shifted toward lower electron energies by 1–2 eV relative to the corresponding DOUS maxima of the NDCA film Subdivision of the Ufa Federal Research Centre of the.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

The Effect of Physically Based Ice Radiative Processes on Greenland Ice Sheet Albedo and Surface Mass Balance in E3SM

Abstract A significant portion of surface melt on the Greenland Ice Sheet (GrIS) is due to dark ice regions in the ablation zone, where solar absorption is influenced by the physical properties of the ice, light absorbing constituents (LACs), and the overlying crustal surface or melt ponds. Earth system models (ESMs) typically prescribe the albedo of ice surfaces as a constant value in the visible and near‐infrared spectral regions. This work advances ESM ice radiative transfer modeling by (a) incorporating a physically based radiative transfer model (SNow, ICe and Aerosol Radiation model Adding‐Doubling Version 4; SNICAR‐ADv4) into the Energy Exascale Earth System Model (E3SM), (b) determining spatially and temporally varying bare ice physical properties over the GrIS ablation zone from satellite observations to inform SNICAR‐ADv4, and (c) assessing the impacts on simulated GrIS albedo and surface mass balance associated with modeling of more realistic bare ice albedo. GrIS‐wide bare ice albedo in E3SMv2 is overestimated by ∼4% in the visible and ∼7% in the near‐infrared wavelengths compared to the Moderate Resolution Imaging Spectroradiometer. Our bare ice physical property retrieval method found that LACs, ice crustal surfaces, and melt ponds reduce visible albedo by 30% in the bare ice region of the GrIS ablation zone. The realistic bare ice albedo reduces surface mass balance by ∼145 Gt, or 0.4 mm of sea‐level equivalent between 2000 and 2021 compared to the default E3SM. This work highlights the importance of simulating bare ice albedo accurately and realistically to improve our ability to quantify changes in the GrIS surface mass and radiative energy budgets.

58 GEOSCIENCES↗

DOE OSTI2015

Defect-induced bandgap narrowing in low-k dielectrics

In this work, core-level X-ray photoelectron spectroscopy was utilized to determine the surface bandgap for various porous and non-porous low-k a-SiCOH dielectrics before and after ion sputtering. By examining the onset of inelastic energy loss in O 1s core-level spectra, the gap narrowing was universally found in Ar{sup +} ion sputtered low-k dielectrics. The reduction of the bandgap ranges from 1.3 to 2.2 eV depending on the film composition. We show that the bandgap narrowing in these low-k dielectrics is caused by development of the valence-band tail as evidenced by the presence of additional electronic states above the valence-band maximum. Electron-spin-resonance measurements were made on a-SiCOH films to gain atomic insight into the nature of the sputtering-induced defects and reveal formation of carbon-related defects as the most probable origin of the gap states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Pyridine on flat Pt(111) and stepped Pt(355)—An in situ HRXPS investigation of adsorption and thermal evolution

We investigated the adsorption and reaction of pyridine on flat Pt(111) and stepped Pt(355) surfaces via high-resolution in situ x-ray photoelectron spectroscopy. The surfaces were exposed to pyridine at temperatures between 112 and 300 K while simultaneously recording XP spectra. Subsequently, the crystals were annealed and the temperature dependencies of the N 1s and C 1s core levels were studied again in a continuous and quantitative way. Various surface species were found, namely, physisorbed, flat-lying and end-on pyridine, α-pyridyl species on the terraces and on the steps and several unidentified high temperature species. We were able to show an influence of the steps of Pt(355) by pre-adsorbing silver next to the step, which selectively suppresses the step adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Durability Testing of Biomass Based Oxygenated Fuel Components in a Compression Ignition Engine

Blending cellulosic biofuels with traditional petroleum-derived fuels results in transportation fuels with reduced carbon footprints. Many cellulosic fuels rely on processing methods that produce mixtures of oxygenates which must be upgraded before blending with traditional fuels. Complete oxygenate removal is energy-intensive and it is likely that such biofuel blends will necessarily contain some oxygen content to be economically viable. Previous work by our group indicated that diesel fuel blends with low levels (<4%-vol) of oxygenates resulted in minimal negative effects on short-term engine performance and emissions. However, little is known about the long-term effects of these compounds on engine durability issues such as the impact on fuel injection, in-cylinder carbon buildup, and engine oil degradation. In this study, four of the oxygenated components previously tested were blended at 4%-vol in diesel fuel and tested with a durability protocol devised for this work consisting of 200 hrs of testing in a stationary, single-cylinder, Yanmar diesel engine operating at constant load. Oil samples, injector spray patterns, and carbon buildup from the injector and cylinder surfaces were analyzed. It was found that, at the levels tested, these fuels had minimal impact on the overall engine operation, which is consistent with our previous findings.

09 BIOMASS FUELS↗

DOE OSTI2017

Durability Testing of Biomass Based Oxygenated Fuel Components in a Compression Ignition Engine

09 BIOMASS FUELS↗

DOE OSTI2023

Theoretical Kinetics Predictions for Reactions on the NH 2 O Potential Energy Surface

Recent modeling studies of ammonia oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies among the existing literature mechanisms. In this study, high-level theoretical kinetics predictions have been obtained for reactions on the NH 2 O potential energy surface, including the NH 2 + O, HNO + H, and NH + OH reactions. These reactions have previously been highlighted as important reactions in NH 3 oxidation with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations, including large basis sets and high-level corrections to yield high-accuracy (~0.2 kcal/mol 2σ uncertainty) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature- and pressure-dependent kinetics. For radical–radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies. The analysis yields predictions for the total rate constants as well as the branching ratios. We find that the NO + H 2 channel contributes 10% of the total NH 2 + O flux at combustion temperatures, although this channel is not included in modern NH 3 oxidation mechanisms. Modeling is used to illustrate the ramifications of these rate predictions on the kinetics of NH 3 oxidation and NO x formation. Finally, the present results for NH 2 + O are important for predicting the chain branching and formation of NO in the oxidation of NH 3 and thermal DeNO x .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

RiverPIXELS: paired Landsat images and expert-labeled sediment and water pixels for a selection of rivers v1.0

RiverPIXELS contains GeoTIFFs of hand-labeled water and sediment pixels from Landsat images containing rivers. Each of the 104 labeled patches contains 256 x 256 Landsat pixels (30 meter resolution). Our aim in releasing RiverPIXELS is to provide an "off-the-shelf" training and testing dataset for building machine-learned models to automatically identify rivers from multispectral imagery. While a number of trained models and/or surface water products already exist, RiverPIXELS aims for pixel-level accuracy in order to precisely identify river boundaries in particular. Our selection of rivers is heavily Arctic, but we include tropical and temperate rivers as well. Patches are provided for the Colville (7), Indigirka (6), Kolyma (4), Ucayali (54), Waitaki (21), and Yana (12) Rivers. For each patch, all surface water pixels are labeled (1) and all in-channel sediment pixels are labeled (2). Sediments not in-channel are considered part of the land (0) class. RiverPIXELS also includes paired surface water data from the Global Surface Water dataset that may be useful as additional features in machine learning models. Each patch therefore contains four aligned GeoTIFFs: labeled, landsat, gswmo, and gswocc.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Availability and reactivity of N 2 ( v ) for NH 3 synthesis by plasma catalysis

Production of vibrationally excited N 2 (N 2 (v)) in atmospheric pressure nonthermal plasma and loss of N 2 (v) by gas-phase reactions and reactions on catalytic surfaces are analyzed to examine the role of N 2 (v) in NH 3 formation by plasma catalysis. Vibrational state-to-state kinetic models complemented with molecular beam mass spectrometry (MBMS) measurements demonstrate that N 2 (v> 0) is produced with densities 100× greater than the density of N radicals by a radiofrequency atmospheric pressure plasma jet. The experimentally measured loss of N 2 (v) corresponds with a state-to-state kinetic model that describes loss of N 2 (v) by surface-mediated vibrational relaxation without consideration of reactions that convert N 2 (v) to NH 3 over the catalyst surface. Rate constants for vibrational relaxation of N 2 (v) on catalyst surfaces exceed upper bounds on proposed rate constants for NH 3 formation reactions from N 2 (v) over Fe when v < 9, Ni when v < 18, and Ag when v < 39, which indicates that only higher vibrational levels can possibly contribute to catalytic NH 3 formation faster than they undergo vibrational relaxation on the surface. Densities of N 2 (v> 8), vibrational levels that can possibly react over Fe to form NH 3 faster than they undergo vibrational relaxation, are less than or similar to N densities at the inlet of the catalyst bed and measured NH 3 formation for the investigated conditions in this work, while densities of N 2 (v> 17) and N 2 (v> 38) are orders of magnitude below the N density at the inlet of the catalyst bed and the measured NH 3 formation. The loss of N 2 (v) by vibrational relaxation on the surface limits the ability of N 2 (v) to contribute to catalytic NH 3 formation and explains why N 2 (v) does not produce NH 3 in quantities that are comparable to NH 3 formation from N even though N 2 (v > 0) is more abundantly produced by the plasma.

state-to-state kinetic modeling↗

DOE OSTI2016

Pb, Cu, and Zn distributions at humic acid-coated metal-oxide surfaces

Here, mineral surfaces are often coated by natural organic matter (NOM), which has a major influence on metal-ion sorption and sequestration because of the abundance of binding sites in such coatings and the changes they cause in local nanoscale environments. The effects of NOM coatings on mineral surfaces are, however, still poorly understood at the molecular level due to the complexity of these systems. In this study, we have applied long-period X-ray standing wave-fluorescence yield (LP-XSW-FY) spectroscopy to measure the partitioning of naturally present Cu(II) (0.0226%), Zn(II) (0.009%), and Pb(II) ( 0.0004%) between Elliott Soil Humic Acid (ESHA) coatings and three model single-crystal metal-oxide substrates: α-Al 2 O 3 (0 0 0 1), α-Al 2 O 3 (1 1 0 2), and α-Fe 2 O 3 (0 0 0 1). The competitive sorption effects among these metal ions for binding sites in the ESHA coatings and on the metal-oxide surfaces were investigated as a function of reaction time, calcium content, and solution pH. Pb(II) ions present in the ESHA coatings were found to redistribute to reactive α-Al 2 O 3 (1 1 0 2) and α-Fe 2 O 3 (0 0 0 1) surfaces after 3 h of reaction (pH = 6.0, [Ca(II)] = 2 mM). Pb(II) partitioning onto these reactive metal-oxide surfaces increased with increasing reaction time (up to 7 d). In addition, the partitioning of Cu(II) and Zn(II) from the ESHA coating to the α-Fe 2 O 3 (0 0 0 1) substrate increased slightly with reaction time (2.4% and 3.7% for Cu(II) and Zn(II), respectively, after 3 h and 6.4% and 7.7% for Cu(II) and Zn(II), respectively, after 72 h of reaction time).

36 MATERIALS SCIENCE↗

DOE OSTI2021

The effect of elastic strains on the adsorption energy of H, O, and OH in transition metals

The influence of elastic strains on the adsorption of H, O, and OH on the (111) surfaces of 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) and on the (0001) surfaces of 3 hcp (Co, Zn, Cd) transition metals was analyzed by means of density functional theory calculations. To this end, surface slabs were subjected to different strain states (uniaxial, biaxial, shear, and a combination of them) up to strains dictated by the mechanical stability limits indicated by phonon calculations. It was found that the adsorption energy followed the predictions of the d-band theory but – surprisingly – the variations in the adsorption energy only depended on the area of the adsorption hole and not on the particular elastic strain tensor applied to achieve this area. The analysis of the electronic structure showed that the applied strains did not modify the shape of the Projected Density of States (PDOS) of the d-orbitals of the transition metals but only led to a shift in the energy levels. Moreover, the presence of the adsorbates on the surfaces led to negligible changes in the PDOS. Thus, the adsorption energies were a function of the Fermi energy which in turn was associated with the change of the area of the adsorption through a general linear law that was valid for all metals. Furthermore, the information in this paper allows the immediate and accurate estimation of the effect of any elastic strain on the adsorption energies of H, O, and OH in 11 transition metals with more than half-filled d-orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Constrained Surface Complexation Modeling: Rutile in RbCl, NaCl, and NaCF 3 SO 3 Media to 250 °C

In this paper, a comprehensive set of molecular-level results, primarily from classical molecular dynamics (CMD) simulations, are used to constrain CD-MUSIC surface complexation model (SCM) parameters describing rutile powder titrations conducted in RbCl, NaCl, and NaTr (Tr = triflate, CF 3 SO 3 – ) electrolyte media from 25 to 250 °C. Rb + primarily occupies the innermost tetradentate binding site on the rutile (110) surface at all temperatures (25, 150, 250 °C) and negative charge conditions (-0.1 and -0.2 C/m 2 ) probed via CMD simulations, reflecting the small hydration energy of this large, monovalent cation. Consequently, variable SCM parameters (Stern-layer capacitance values and intrinsic Rb + binding constants) were adjusted relatively easily to satisfactorily match the CMD and titration data. The larger hydration energy of Na + results in a more complex inner-sphere distribution, which shifts from bidentate to tetradentate binding with increasing negative charge and temperature, and this distribution was not matched well for both negative charge conditions, which may reflect limitations in the CMD and/or SCM approaches. Finally, in particular, the CMD axial density profiles for Rb + and Na + reveal that peak binding distances shift toward the surface with increasing negative charge, suggesting that the CD-MUSIC framework may be improved by incorporating CD or Stern-layer capacitance values that vary with charge.

36 MATERIALS SCIENCE↗