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NASA NTRS1989

Processes responsible for the compositional structure of the thermosphere

The relative importances of the various physical and chemical mechanisms that force changes in neutral thermospheric composition for a given geophysical situation were quantified using a diagnostic postprocessor analysis package in conjunction with runs of the NCAR thermospheric general circulation model (TGCM) that was extended to include the terms of the neutral composition equation. New information was obtained on the causal mechanisms responsible for changes in the concentrations of the three neutral species, O2, O, and N2, whose time-dependent mass mixing ratios were calculated within the TGCM. Principal results calculated for F-region altitudes are described, and thermospheric compositions calculated using the NCAR-TGCM model are compared with the predictions of the empirical thermospheric model of Hedin (1987).

Burns, A. G.↗

NASA NTRSDate not supplied

M2-SCREAM: A Stratospheric Composition Reanalysis of Aura MLS

Stratospheric composition and transport patterns are changing because of increasing greenhouse gas concentrations and declining levels of ozone depleting substances. Superimposed on forced trends are: dynamical variability at a range of time scales and unforeseen perturbations such as those resulting from injections of volcanic material and smoke from PyroCb events. Chemical reanalyses can be powerful tools for studying the composition of the stratosphere and disentangling forced responses from internal variability. This presentation introduces a new chemical reanalysis of stratospheric constituents developed and produced at NASA’s Global Modeling and Assimilation Office (GMAO) using the recently developed GMAO Constituent Data Assimilation System. Called the MERRA-2 Stratospheric Composition Reanalysis with Aura MLS (M2-SCREAM), this reanalysis consists of assimilated global three-dimensional fields of stratospheric ozone, water vapor, hydrogen chloride (HCl), nitric acid (HNO3) and nitrous oxide (N2O) mixing ratios and covers the period since the beginning of MLS observations in September 2004 to the present. M2-SCREAM assimilates version 4.2 MLS profiles of the five constituents alongside total ozone column from the Ozone Monitoring Instrument. The dynamics and tropospheric water vapor are constrained by assimilated meteorological fields from MERRA-2. The assimilated constituent fields and meteorology are provided to users at a 50-km horizontal resolution and a three-hourly frequency. Monthly analysis uncertainties and flags are also provided to the users. M2-SCREAM is an accurate and dynamically consistent high-resolution data record of the five constituents, all of which are of primary importance to stratospheric chemistry and transport studies. We will present a description of M2-SCREAM and selected results of a process-based evaluation of this product using independent data. As an illustration, we will discuss the perturbation to stratospheric composition from the eruption of Hunga Tonga–Hunga Ha'apai in January 2022 as seen in the reanalysis. We will also propose potential scientific applications of M2-SCREAM and outline plans for an upcoming comprehensive composition reanalysis that is being developed at NASA GMAO.

MERRA-2↗

DOE OSTI2022

The behavior of methane–water mixtures under elevated pressures from simulations using many-body potentials

Non-polarizable empirical potentials have been proven to be incapable of capturing the mixing of methane–water mixtures at elevated pressures. Although density functional theory-based ab initio simulations may circumvent this discrepancy, they are limited in terms of the relevant time and length scales associated with mixing phenomena. Here, we show that the many-body MB-nrg potential, designed to reproduce methane–water interactions with coupled cluster accuracy, successfully captures this phenomenon up to 3 GPa and 500 K with varying methane concentrations. Two-phase simulations and long time scales that are required to fully capture the mixing, affordable due to the speed and accuracy of the MBX software, are assessed. Constructing the methane–water equation of state across the phase diagram shows that the stable mixtures are denser than the sum of their parts at a given pressure and temperature. As a result, we find that many-body polarization plays a central role, enhancing the induced dipole moments of methane by 0.20 D during mixing under pressure. Overall, the mixed system adopts a denser state, which involves a significant enthalpic driving force as elucidated by a systematic many-body energy decomposition analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Microstructural Evaluation of Phase Instability in Large Bandgap Metal Halide Perovskites

The optoelectronic performance of organic–inorganic halide perovskite (OIHP)-based devices has been improved in recent years. Particularly, solar cells fabricated using mixed-cations and mixed-halides have outperformed their single-cation and single-halide counterparts. Yet, a systematic evaluation of the microstructural behavior of mixed perovskites is missing despite their known composition-dependent photoinstability. Here, we explore microstructural inhomogeneity in (FAPbI 3 ) x (MAPbBr 3 ) 1– x using advanced scanning probe microscopy techniques. In this work, contact potential difference (CPD) maps measured by Kelvin probe force microscopy show an increased fraction of grains exhibiting a low CPD with flat topography as MAPbBr 3 concentration is increased. The higher portion of low CPD contributes to asymmetric CPD distribution curves. Chemical analysis reveals these grains being rich in MA, Pb, and I. The composition-dependent phase segregation upon illumination, reflected on the emergence of a low-energy peak emission in the original photoluminescence spectra, arises from the formation of such grains with flat topology. Bias-dependent piezo-response force microscopy measurements, in these grains, further confirm vigorous ion migration and cause a hysteretic piezo-response. Our results, therefore, provide insights into the microstructural evaluation of phase segregation and ion migration in OIHPs pointing toward process optimization as a mean to further enhance their optoelectronic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

Passive scalar entrainment and mixing in a forced, spatially-developing mixing layer

Numerical simulations are performed for the forced, spatially-developing plane mixing layer in two and three dimensions. Transport of a passive scalar field is included in the computation. This, together with the allowance for spatial development in the simulations, affords the opportunity for study of the asymmetric entrainment of irrotational fluid into the layer. The inclusion of a passive scalar field provides a means for simulating the effect of this entrainment asymmetry on the generation of 'products' from a 'fast' chemical reaction. Further, the three-dimensional simulations provide useful insight into the effect of streamwise structures on these entrainment and 'fast' reaction processes. Results from a two-dimensional simulation indicate 1.22 parts high-speed fluid are entrained for every one part low-speed fluid. Inclusion of streamwise vortices at the inlet plane of a three-dimensional simulation indicate a further increase in asymmetric entrainment - 1.44:1. Results from a final three-dimensional simulation are presented. In this case, a random velocity perturbation is imposed at the inlet plane. The results indicate the 'natural' development of the large spanwise structures characteristic of the mixing layer.

Lowery, P. S.↗

DOE OSTI2022

Carbon nanofibers (CNFs) dispersed in ultra-high performance concrete (UHPC): Mechanical property, workability and permeability investigation

This paper presents experimental data on the effect of carbon nano-fiber (CNF) dispersion on mechanical behavior, workability, and permeability of ultra-high-performance concrete containing CNF (UHPC-CNF). The addition of CNFs in concrete has been shown to provide improved performance. However, an inhomogeneous distribution of CNFs in the cement matrix can result in no impact or decreased mechanical performance. Due to the van der Waal's forces and hydrophobic surface properties of the CNFs, good dispersion in mix fluids and cement paste is challenging. Experimental studies of UHPC-CNF with different dispersion methods are provided. Further mixing with optimized UHPC paste allowed for the investigation of the optimal dosage of CNFs, impact on porosity, compressive strength, flexural strength, hydration rate, and slump. Scanning electron microscopy (SEM) analysis visually revealed the effect of dispersion. Our results indicate that shear mixing and subsequent ultrasonic dispersion with chemical surfactants can provide a well-dispersion liquid admixture of CNFs resulting in high mechanical performance of UHPC-CNFs composites. The water permeability and chloride resistance of optimized UHPC-CNFs composites were further evaluated with the wicking test and ponding test to reveal improved performance for these properties as well.

36 MATERIALS SCIENCE↗

NASA NTRS2011

Developing Flexible, High Performance Polymers with Self-Healing Capabilities

Flexible, high performance polymers such as polyimides are often employed in aerospace applications. They typically find uses in areas where improved physical characteristics such as fire resistance, long term thermal stability, and solvent resistance are required. It is anticipated that such polymers could find uses in future long duration exploration missions as well. Their use would be even more advantageous if self-healing capability or mechanisms could be incorporated into these polymers. Such innovative approaches are currently being studied at the NASA Kennedy Space Center for use in high performance wiring systems or inflatable and habitation structures. Self-healing or self-sealing capability would significantly reduce maintenance requirements, and increase the safety and reliability performance of the systems into which these polymers would be incorporated. Many unique challenges need to be overcome in order to incorporate a self-healing mechanism into flexible, high performance polymers. Significant research into the incorporation of a self-healing mechanism into structural composites has been carried out over the past decade by a number of groups, notable among them being the University of I1linois [I]. Various mechanisms for the introduction of self-healing have been investigated. Examples of these are: 1) Microcapsule-based healant delivery. 2) Vascular network delivery. 3) Damage induced triggering of latent substrate properties. Successful self-healing has been demonstrated in structural epoxy systems with almost complete reestablishment of composite strength being achieved through the use of microcapsulation technology. However, the incorporation of a self-healing mechanism into a system in which the material is flexible, or a thin film, is much more challenging. In the case of using microencapsulation, healant core content must be small enough to reside in films less than 0.1 millimeters thick, and must overcome significant capillary and surface tension forces to flow, mix and react to achieve healing. Vascular networks small enough to fit into such films must also overcome these same flow limitations. Self-healing has also been demonstrated in ionomeric substrates such as Surlyn , wherein the heat generated by a projectile impact triggers the latent ability of this substrate to flow back to its original shape. Recent work using Diels-Alder reactions have shown promise in bringing about actual reforming of broken chemical bonds to achieve self-healing [2]. All self-healing mechanisms that rely on the use of inherent latent substrate properties require some degree of polymer chain flow to achieve any significant level of healing.

Jolley, Scott T.↗

NASA NTRS1994

A new numerical model of the middle atmosphere. 2: Ozone and related species

A new two-dimensional model with detailed photochemistry is presented. The model includes descriptions of planetary wave and gravity wave propagation and dissipation to characterize the wave forcing and associated mixing in the stratosphere and mesosphere. Such a representation allows for explicit calculation of the regions of strong mixing in the middle atmosphere required for accurate simulation of trace gas transport. The new model also includes a detailed description of photochemical processes in the stratosphere and mesosphere. The downward transport of H2, H2O, and NO(y) from the mesosphere to the stratosphere is examined, and it is shown that mesospheric processes can influence the distributions of these chemical species in polar regions. For HNO3 we also find that small concentrations of liquid aerosols above 30 km could play a major role in determining the abundance in polar winter at high latitudes. The model is also used to examine the chemical budget of ozone in the midlatitude stratosphere and to set constraints on the effectiveness of bromine relative to chlorine for ozone loss and the role of the HO2 + BrO reaction. Recent laboratory data used in this modeling study suggest that this process greatly enhances the effectiveness of bromine for ozone destruction, making bromine-catalyzed chemistry second only to HO(x)-catalyzed ozone destruction in the contemporary stratosphere at midlatitudes below about 18 km. The calculated vertical distribution of ozone in the lower stratosphere agrees well with observations, as does the total column ozone during most seasons and latitudes, with the important exception of southern hemisphere winter and spring.

Garcia, Rolando R.↗

NASA NTRS2005

Silicate Inclusions in the Kodaikanal IIE Iron Meteorite

Silicate inclusions in iron meteorites display an astonishing chemical and mineralogical variety, ranging from chondritic to highly fractionated, silica- and alkali-rich assemblages. In spite of this, their origin is commonly considered to be a simple one: mixing of silicates, fractionated or unfractionated, with metal. The latter had to be liquid in order to accommodate the former in a pore-free way which all models accomplish by assuming shock melting. II-E iron meteorites are particularly interesting because they contain an exotic zoo of silicate inclusions, including some chemically strongly fractionated ones. They also pose a formidable conundrum: young silicates are enclosed by very old metal. This and many other incompatibilities between models and reality forced the formulation of an alternative genetic model for irons. Here we present preliminary findings in our study of Kodaikanal silicate inclusions.

Kurat, G.↗

DOE OSTI2020

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1988

Rossby wave activity in a two-dimensional model - Closure for wave driving and meridional eddy diffusivity

A parameterization of the effects of Rossby waves in the middle atmosphere is proposed for use in two-dimensional models. By adding an equation for conservation of Rossby wave activity, closure is obtained for the meridional eddy fluxes and body force due to Rossby waves. Rossby wave activity is produced in a climatological fashion at the tropopause, is advected by a group velocity which is determined solely by model zonal winds, and is absorbed where it converges. Absorption of Rossby wave activity causes both an easterly torque and an irreversible mixing of potential vorticity, represented by the meridional eddy diffusivity, K(yy). The distribution of Rossby wave driving determines the distribution of K(yy), which is applied to all of the chemical constituents. This provides a self-consistent coupling of the wave activity with the winds, tracer distributions and the radiative field. Typical winter stratospheric values for K(yy) of 2 million sq m/sec are obtained. Poleward tracer advection is enhanced and meridional tracer gradients are reduced where Rossby wave activity is absorbed in the model.

Hitchman, Matthew H.↗

DOE OSTI2023

Uptake of Pb and the Formation of Mixed (Ba,Pb)SO 4 Monolayers on Barite During Cyclic Exposure to Lead-Containing Sulfuric Acid

Barite (BaSO 4 ) is a common additive in lead-acid batteries, where it acts as a nucleating agent to promote the reversible formation and dissolution of PbSO 4 during battery cycling. However, little is known about the molecular-scale mechanisms the nucleation and cyclic evolution of PbSO 4 over a battery’s lifetime. In this study, we explore the responses of a barite (001) surface to cycles of high and low lead concentrations in the presence of 100 mM sulfuric acid using in-situ atomic force microscopy and high-resolution X-ray reflectivity. Here we find that PbSO 4 epitaxial films readily nucleate on the barite surface, even from solutions that are undersaturated relative to bulk PbSO 4 . Despite this, barite (001) proves to be an ineffective nucleator of bulk PbSO 4 , as multilayer growth is suppressed even in highly supersaturated solutions. Instead, we find evidence that Pb 2+ ions can directly exchange with Ba 2+ to create mixed (Ba,Pb)SO 4 surfaces. These chemically mixed surfaces do not host PbSO4 monolayers as readily as pristine barite, and the original reactivity is not regained until a fresh surface is reestablished by aggressive etching. Our results can be partly explained by traditional models of Stranski-Krastanov (S-K) growth, in which monolayer films are stabilized by a reduction in surface energy, but multilayer growth is inhibited by epitaxial strain. Complementary density functional theory calculations confirmed the basic energetic-terms of traditional S-K models, but also showed evidence form more complex, thickness-dependent, energetics than would be predicted from the S-K models. The experimental results can be better understood by extending the S-K model to consider the formation of mixed surfaces and films, which can have reduced strain and interfacial energies relative to pure films, while also being stabilized by entropy of mixing. These insights into non-stoichiometric heteroepitaxy will enable better predictions of how barite affects PbSO 4 nucleation in battery environments.

25 ENERGY STORAGE↗

DOE OSTI2025

Groundwater flowpath characteristics drive variability in per- and polyfluoroalkyl substances (PFAS) loading across a stream-wetland system

Groundwater dependent ecosystems in areas with industrial and military land use are at risk of direct exposure to a wide range of contaminants, including PFAS chemicals. Glaciated terrain often has mixed high and low permeability sediments coupled with groundwater flow-through lake features. These hydrogeologic attributes create highly complex ‘source to seep’ dynamics that make spatiotemporal contaminant transport patterns difficult to predict. We investigated one such system in detail using a suite of heat-tracing and chemical methods. Numerous (n=57) preferential groundwater discharge zones (vertical flux rates ranging 0.2 to 3.2 m/d) were identified across the upper Quashnet River stream-wetland system in Mashpee, MA, USA, adjacent to an Air Force Base with several known PFAS source areas. Surface-water and groundwater samples were collected and analyzed (n=145) for precursors and terminal PFAS compounds between March and September 2022. Samples were collected at identified seeps along the Quashnet River (n=59), from wells upgradient from the stream-wetland system (n= 44), from contributing flow-through kettle lakes (n=8), and at multiple locations along the Quashnet River (n=34). Samples from seeps and wells had measured PFAS concentrations ranging from non-detect to approximate 3,500 ng/L (mean= 1,650 ng/L), and a range of deuterium excess values (3.2 to 15.9 per mil) indicative of varying degrees of groundwater-lake interaction prior to emergence at the discharge zones. Groundwater-lake interaction along flowpaths that sourced the sampled seeps was farther supported by significant correlations (p < 0.01) between deuterium excess and %PFAS precursors, and between %PFAS precursors and multiple terminal PFAS compounds (e.g., PFPeS, PFBS, PFHxS). However, some sampled seeps contributing groundwater to the stream-wetland system had much higher total PFAS concentrations (>1000 ng/L) than the upgradient kettle lakes, despite showing lake (evaporative) isotopic signatures, indicating the potential for groundwater flowpath convergence at wetland discharge zones and the influence of lakebed PFAS precursor reactions. PFAS compounds and water isotopic composition at sampled multilevel groundwater wells, rivers, lakes, and seeps suggest that a complex mixture of source groundwater and flowpath characteristics are responsible for diverse observed PFAS mixtures at preferential discharge zones across the stream-wetland system. Further, total PFAS loading patterns to the Quashnet River via groundwater discharge remained remarkably similar from winter to summer to fall conditions, despite a regional dry period in late summer 2022 with the upper river channel completely drying. This work addresses gaps in the existing PFAS literature by demonstrating the importance of subsurface fate and transport on PFAS compound concentrations in controlling contaminant mass loading in preferential groundwater discharge zones and presents a transferrable field toolkit for efficient characterization of spatially preferential PFAS transport dynamics.

Contaminant transport↗

DOE OSTI2022

Using aircraft measurements to characterize subgrid-scale variability of aerosol properties near the Atmospheric Radiation Measurement Southern Great Plains site

Abstract. Complex distributions of aerosol properties evolve in space and time as a function of emissions, new particle formation, coagulation, condensational growth, chemical transformation, phase changes, turbulent mixing and transport, removal processes, and ambient meteorological conditions. The ability of chemical transport models to represent the multi-scale processes affecting the life cycle of aerosols depends on their spatial resolution since aerosol properties are assumed to be constant within a grid cell. Subgrid-scale-dependent processes that affect aerosol populations could have a significant impact on the formation of particles, their growth to cloud condensation nuclei (CCN) sizes, aerosol–cloud interactions, dry deposition and rainout and hence their burdens, lifetimes, and radiative forcing. To address this issue, we characterize subgrid-scale variability in terms of measured aerosol number, size, composition, hygroscopicity, and CCN concentrations made by repeated aircraft flight paths over the Atmospheric Radiation Measurement (ARM) program's Southern Great Plains (SGP) site during the Holistic Interactions of Shallow Clouds, Aerosols and Land Ecosystem (HI-SCALE) campaign. Subgrid variability is quantified in terms of both normalized frequency distributions and percentage difference percentiles using grid spacings of 3, 9, 27, and 81 km that represent those typically used by cloud-system-resolving models as well as the current and next-generation climate models. Even though the SGP site is a rural location, surprisingly large horizontal gradients in aerosol properties were frequently observed. For example, 90 % of the 3, 9, and 27 km cell mean organic matter concentrations differed from the 81 km cell around the SGP site by as much as ∼ 46 %, large spatial variability in aerosol number concentrations and size distributions were found during new particle formation events, and consequently 90 % of the 3, 9, and 27 km cell mean CCN number concentrations differed from the 81 km cell mean by as much as ∼ 38 %. The spatial variability varied seasonally for some aerosol properties, with some having larger spatial variability during the spring and others having larger variability during the late summer. While measurements at a single surface site cannot reflect the surrounding variability of aerosol properties at a given time, aircraft measurements that are averaged within an 81 km cell were found to be similar to many, but not all, aerosol properties measured at the ground SGP site. This analysis suggests that it is reasonable to directly compare most ground SGP site aerosol measurements with coarse global climate model predictions. In addition, the variability quantified by the aircraft can be used as an uncertainty range when comparing the surface point measurements with model predictions that use coarse grid spacings.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Electro-chemo-mechanically Driven Ni Exsolution from (Pr,Ce,Ni)O 2−δ : Controlled Nucleation Density and Enhanced Electrode Kinetics

In situ exsolution of metal nanoparticles is a promising strategy to prepare electrocatalysts with enhanced activity and resistance to agglomeration for efficient chemical transformations and energy conversion. Achieving a high nucleation density of nanoparticles under mild conditions and understanding how to tailor the process is important for performance of these electrodes in electrochemical cells. In this work, we demonstrate facile exsolution of Ni nanoparticles using fluorite-structured (Pr,Ce)O 2−δ as the support oxide, driven by electrochemical potential and aided by the metastability of Ni in the solid solution (elastic driving force). We prepare single-phase oriented thin films of (Pr,Ce,Ni)O 2−δ (NPCO) on (Zr,Y)O 2−δ (YSZ) substrates by pulsed laser deposition. With the aid of a high-throughput electrochemical cell that provides a lateral gradient in Nernst voltage, we apply in situ near-ambient pressure synchrotron X-ray photoelectron spectroscopy and ex situ atomic force microscopy to investigate the impact of electrochemical potential on Ni nucleation density. We find that metallic Ni can be successfully exsolved at 550 °C upon cathodic biasing in 20 mTorr O 2 , and its nucleation density increases with increasing electrochemical driving force/decreasing oxygen chemical potential. We further evaluate the electrochemical performance under highly reducing (fuel electrode) conditions by electrochemical impedance spectroscopy. With the exsolved Ni nanoparticles, the surface exchange coefficient of the NPCO is found to be ∼4× higher than for PCO without exsolution. This work confirms mixed conducting fluorites as beneficial host lattices for facile transition-metal exsolution and suggests the possibility for constructing an all ceria-based electrochemical cell with PCO serving as both the cathode and the anode.

36 MATERIALS SCIENCE↗

NASA NTRS2021

Columnar Aerosol Types and Compositions Over Peninsular Southeast Asia Based on Long-Term AERONET Data

Aerosol chemical components such as black carbon (BC) and brown carbon (BrC) regulate aerosol optical properties, which in turn drive the atmospheric radiative forcing estimations due to aerosols. In this study, we used the long-term measurements from AERONET (Aerosol Robotic Network) to better understand the aerosol types and composition with respect to their seasonal and spatial variabilities in peninsular Southeast Asia (PSEA, here defined as Vietnam, Cambodia, Thailand, Laos, and Myanmar). Two methods (i.e., aerosol type cluster and aerosol component retrieval) were applied to determine the aerosol type and chemical composition during the biomass-burning (BB) season. AERONET sites in northern PSEA showed a higher AOD (aerosol optical depth) compared to that of southern PSEA. Differences in land use pattern, geographic location, and weather regime caused much of the aerosol variability over PSEA. Lower single-scattering albedo (SSA) and higher fine-mode fraction (FMF) values were observed in February and March, suggesting the predominance of BB type aerosols with finer and stronger absorbing particles during the dry season. However, we also found that the peak BB month (i.e., March) in northern PSEA may not coincide with the lowest SSA once dust particles have mixed with the other aerosols. Furthermore, we investigated two severe BB events in March of 2014 and 2015, revealing a significant BrC fraction during BB event days. On high AOD days, although the BC fraction was high, the BrC fraction remained low due to lack of aerosol aging. This study highlights the dominance of carbonaceous aerosols in the PSEA atmosphere during the BB season, while also revealing that transported dust particles and BrC aerosol aging may introduce uncertainties into the aerosol radiative forcing calculation.

Sheng-Hsiang Wang↗

DOE OSTI2020

Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

We performed molecular dynamics simulations of lithium-sulfur-graphene compounds using reactive force fields, providing a time scale to observe atomistic features relevant to the microscopic behavior of the of the bulk of sulfur-based cathodes to be used beyond our present Li-ion batteries. The samples we used were set to realistic geometries through sophisticated protocols to simulate ultrafast reactions that occur within the picosecond range, thus allowing us to get some insights into the characteristics of the bulk material in working cathodes of Li–S batteries, which are mixed with carbon to increase the poor electronic conductivity of S. We report chemical speciation and geometrical data at atomistic levels. We observed that slowly lithiated cathodes were more stable and with higher density than those that were suddenly fully-lithiated. We did not observe molecular Li 2 S formation; however, we observed an amorphous solid arrangement with the same stoichiometry of Li and S, with S–Li–S angles of ~111° and smaller ones due to the interaction between polysulfides that did not reacted totally. In addition, graphene keeps its planar shape; however, S8 changes its shape from rings to chains. Lithiated structures are more stable with lower energies, and more close-packed structures than structures with Li already inserted.

25 ENERGY STORAGE↗

NASA NTRS1996

Shock Tunnel Studies of Scramjet Phenomena

Work focussed on a large number of preliminary studies of supersonic combustion in a simple combustion duct - thrust nozzle combination, investigating effects of Mach number, equivalence ratio, combustor divergence, fuel injecting angle and other parameters with an influence on the combustion process. This phase lasted for some three or four years, during which strongest emphasis was placed on responding to the request for preliminary experimental information on high enthalpy effects, to support the technology maturation activities of the NASP program. As the need for preliminary data became less urgent, it was possible to conduct more systematic studies of high enthalpy combustion phenomena, and to initiate other projects aimed at improving the facilities and instrumentation used for studying scramjet phenomena at high enthalpies. The combustion studies were particularly directed towards hypersonic combustion, and to the effects of injecting fuel along the combustion chamber wall. A substantial effort was directed towards a study of the effect of scale on the supersonic combustion process. The influence of wave phenomena (both compression waves and expansion waves) on the realization of thrust from a supersonic combustion process was also investigated. The effect of chemical kinetics was looked into, particularly as it affected the composition of the test flow provided by a ground facility. The effect of injection of the fuel through wall orifices was compared with injection from a strut spanning the stream, and the effect of heating the fuel prior to injection was investigated. Studies of fuel-air mixing by shock impingement were also done, as well as mass spectrometer surveys of a combustion wake. The use of hypersonic nozzles with an expansion tube was investigated. A new method was developed for measuring the forces acting of a model in less than one millisecond. Also included in this report are listings of published journal papers and conference presentations.

Stalker, R. J.↗