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Documenting the function of non-cultivated microorganisms in terrestrial ecosystems

The terrestrial biosphere contains a large fraction of global carbon and nearly 70% of the organic carbon in these systems is found in soils. Global changes in atmospheric CO 2 , temperature, precipitation, and ecosystem N inputs, are expected to impact primary production and carbon inputs to soils, but it remains difficult to predict the response of soil processes to anthropogenic change. Models that predict soil C-cycling as a function of ecosystem properties do not explain well variation in soil processes. Our difficulty in predicting the response of soil processes to environmental change suggests a need for a greater understanding of the biotic mechanisms that govern the soil C-cycle. Changes in microbial community structure and function have been proposed to impact soil C-cycling. However, our ability to predict the impacts of these changes on terrestrial ecosystems is constrained by our limited understanding of mechanisms that drive microbial processes in soil systems. We have applied a newly developed approach of Microbial Food Web Mapping to chart the carbon assimilation dynamics of microbial taxa in soils. This method made it possible to track different classes of 13C-labeled substrates into the DNA of nearly every member of the soil community simultaneously over time. Microbial Food Web Mapping was used to identify and characterize microbial taxa that fill key roles in the soil carbon cycle. We mapped the assimilation of carbon into thousands of discrete soil microorganisms as a function of soil carbon content and pH. In so doing we characterized assimilatory carbon metabolism, an essential component of soil C-cycling, for a vast array of uncultivated soil microorganisms. Further, we characterized the spatial and temporal dynamics of these microorganisms across a series of sites representing variation in soil characteristics. This project revealed fundamental aspects of soil C-cycling and provided ecological and metabolic insights on diverse uncultivated soil organisms that are widespread and play major roles in the global C-cycle. The genetic capacity of microbial communities can be studied through ‘omic approaches but it remains difficult to make direct links between the genetic capacity of microorganisms and their function in the soil C-cycle. Microbial Food Web Mapping makes it possible to link gene sequences to soil C-cycle processes as they occur in soil. This approach allows us to characterize the activity of non-cultivated microorganisms in a range of terrestrial systems. This data will be used to build a base of information about the role of non-cultivated organisms in critical C-cycle processes in terrestrial ecosystems and will provide insight on the manner in which soil communities metabolize soil organic matter. The results generated by this project will improve our ability to examine the impacts of management decisions, soil history, and environmental change on the behavior of microbial communities in terrestrial ecosystems, revealing the ecological mechanisms by which microbes regulate both C mineralization and carbon retention in soils, and improving our ability to predict changes in terrestrial ecosystem processes in the face of accelerating global change.

54 ENVIRONMENTAL SCIENCES↗

Investigation of design principles for metal-binding and conductive protein assemblies

Throughout the lifetime of this initiative, including renewals, we focused on understanding the fundamental principles of protein-protein interface design that enable predictable and modular spatial and kinetic control of multi-component protein self-assembly in 1D, 2D, and 3D, including the interface with inorganic materials, small molecules, and metal ions. We designed individual protein components that bind specific metal ions, including REEs and transport ions across lipid membranes. We created helical 1D filaments of repeating units with programmed periodicity, pitch, and multi-component environmentally responsive self-assembling protein fibers. We showed that these filaments reversibly assemble and disassemble under specific pH conditions and created end-specific caps that independently tune the balance of attachment and detachment rates at each terminus of the filament. Using similar filaments, we succeeded in binding arrays of heme and chlorophyll molecules and assembling patterned helical coatings around carbon nanotubes in efforts to create de novo conductive nanowires. By arraying REE binding sites in a large circular tandem array with a repeat protein-based cyclic oligomer, we created a molecular scaffold for superradiance and paramagnetic quantum sensing. We created a range of one-component and two-component self-assembling 2D arrays and showed that when designed to engage cell receptors, these arrays can control cell behavior from outside the cell signal to inside the cell. We designed helical repeat proteins with variable lengths displaying charged residues in a pattern matched to the cation lattice of mica. achieved a range of ordered states with an epitaxial match to the underlying crystal lattice. We further applied the learned principles of protein-induced biomineralization to design proteins with an interface lattice matching CaCO 3 and guide the formation of specific crystal forms of CaCO 3 from solution, a significant advance toward the global need to manage carbon. In all cases of mineral lattice matching and biomineralization, we followed assembly using molecularly resolved in situ AFM imaging and extracted information about assembly pathways and energetics, applying deep learning to quantify the dynamics of protein self-organization. We developed techniques for using dynamic metal-dependent interfaces on protein nanopores for discriminatively sensing dilute REEs in solution and demonstrated the use of strong metal-binding interfaces to drive nanocage disassembly for conditional nanocompartmentalization applications. This grant supported 11 people, including Asim Bera, Evans Brackenbrough, Andrew Borst, Nikita Hanikel, Timothy Huddy, Emily Joyce, Alex Young-Seug Kang, Ryan Kibler, Joshua Morris Lubner, Harley Pyles, and Shuai Zhang. The research effort culminated in the production of published papers and theses. Electronic Thesis/Dissertation are distributed by ProQuest/UMI Dissertation Publishing and made available on an open access basis through UW Libraries ResearchWorks Service.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Navier-Stokes simulations of unsteady transonic flow phenomena

Numerical simulations of two classes of unsteady flows are obtained via the Navier-Stokes equations: a blast-wave/target interaction problem class and a transonic cavity flow problem class. The method developed for the viscous blast-wave/target interaction problem assumes a laminar, perfect gas implemented in a structured finite-volume framework. The approximately factored implicit scheme uses Newton subiterations to obtain the spatially and temporally second-order accurate time history of the blast-waves with stationary targets. The inviscid flux is evaluated using either of two upwind techniques, while the full viscous terms are computed by central differencing. Comparisons of unsteady numerical, analytical, and experimental results are made in two- and three-dimensions for Couette flows, a starting shock-tunnel, and a shock-tube blockage study. The results show accurate wave speed resolution and nonoscillatory discontinuity capturing of the predominantly inviscid flows. Viscous effects were increasingly significant at large post-interaction times. While the blast-wave/target interaction problem benefits from high-resolution methods applied to the Euler terms, the transonic cavity flow problem requires the use of an efficient scheme implemented in a geometrically flexible overset mesh environment. Hence, the Reynolds averaged Navier-Stokes equations implemented in a diagonal form are applied to the cavity flow class of problems. Comparisons between numerical and experimental results are made in two-dimensions for free shear layers and both rectangular and quieted cavities, and in three-dimensions for Stratospheric Observatory For Infrared Astronomy (SOFIA) geometries. The acoustic behavior of the rectangular and three-dimensional cavity flows compare well with experiment in terms of frequency, magnitude, and quieting trends. However, there is a more rapid decrease in computed acoustic energy with frequency than observed experimentally owing to numerical dissipation. In addition, optical phase distortion due to the time-varying density field is modelled using geometrical constructs. The computed optical distortion trends compare with the experimentally inferred result, but underpredicts the fluctuating phase difference magnitude.

Atwood, C. A.↗

How Can Construction Process Simulation Modeling Aid the Integration of Lean Principles in the Factory-Built Housing Industry?

New and existing factories that produce and deliver factory-built housing can benefit from construction process simulation modeling to explore the integration of Lean principles in their operations. Construction process simulation modeling provides digital or virtual recreations of the real-world factory environments to visualize, quantify, analyze, and optimize their underlying behavior, including factory productivity, material flow, labor dynamics, bottlenecks, and work scope. One of the key benefits of process simulation modeling is the ability to create and compare "what-if" scenarios, including integrating Lean principles such as reducing waste (for example, transportation, waiting), line balancing, and just-in-time concepts. In general, three process simulation methods are widely used: discrete event simulation (DES), agentbased modeling (ABM), and system dynamics (SD). Myriad process simulation software also is available, but depending on the industry, complexity of the system, and purposes of the simulation, some software might be more appropriate. Similar to how computer-aided design (CAD) software such as AutoCAD and Rhinoceros enable building design of modular or factory-built housing, process simulation modeling software such as jStrobe, ProModel, and AnyLogic can enable factory design of new and existing factories to deliver modular affordable housing at scale, as opposed to traditional site-built construction. Software with DES capabilities can help generate a process model that is a logical representation of resources and activities in a factory. Software with CAD-DES integration can leverage product-process data integration to help spatially visualize a DES model of the factory in the CAD environment. Software with multimethod simulation capabilities, widely used in the manufacturing industry, brings together DES, ABM, and SD in a single platform that allows visualization, quantification, analyses, and optimization at varying data fidelities. Near-real-time data from an existing factory can be directly plugged into multimethod simulation software so that the construction process simulation model is a near-accurate representation of the real-world factory conditions. This report provides insights into the use of simulation as an aid to integrate Lean concepts in factories, including guidelines for selecting the appropriate process simulation modeling method and software. These insights have been developed as part of ongoing process simulation modeling research, development, and demonstration projects at the U.S. Department of Housing and Urban Development, the U.S. Department of Energy, and the National Renewable Energy Laboratory focused on how process simulation models can enable better integration of resilience, energy efficiency, and low-carbon design strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Using Nanofiller Assemblies to Control the Crystallization Kinetics of High-Density Polyethylene

Polyethylene-grafted nanoparticles (NPs) are organized into a variety of assemblies in a polydisperse polyethylene melt by tailoring the graft density and molecular weights of the graft chains. Under these conditions we systematically vary NP assemble state and study is consequences on crystal nucleation and growth rates. We find that the nucleation rate is suppressed below that of the unfilled polymer for good NP spatial dispersion. However, poorer dispersion, which leads to the formation of NP assemblies, can accelerate nucleation likely by providing multiple heterogenous sites due to topographical features. We find that a key parameter, the chain overcrowding in the brush, can predict these nucleation trends – in this language, the most enhanced nucleation rate is found when the grafts are the most overcrowded, and hence the least interpenetrated with the matrix chains. This result is consistent with one other literature result which utilized short crystallizable polyethylene glycol grafts in short PEO matrices. The growth kinetics were retarded for all nanocomposites, their temperature dependences were essentially equal to that for the pure polymer (in the absence of NPs) – the NPs thus do not affect secondary nucleation, indicating that the transport of the matrix to the growth front is the rate determining step. Thus, evidently the increase in matrix viscosity, or reduction in growth rates, is directly determined by the agglomeration state of the NPs. These results are consistent with past works with bare silica NPs in PEO, and with silica NPs grafted with amorphous chains in a PEO matrix, suggesting that growth kinetics in these systems apparently follow “universal” behavior. Additionally, there are initial hints that the ratio of the effective surface area of the NP clusters per unit matrix volume provides a unified description of the NP induced confinement that slows growth kinetics. Furthermore, our work thus shows that there is an evolving understanding of the role of NPs on crystallization kinetics, in particular crystal growth where trends appear to be independent of the grafts ability to crystallize.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental Assessment of the Emissions Control Potential of a Rich/Quench/ Lean Combustor for High Speed Civil Transport Aircraft Engines

In support of Pratt & Whitney efforts to define the Rich burn/Quick mix/Lean burn (RQL) combustor for the High Speed Civil Transport (HSCT) aircraft engine, UTRC conducted a flametube-scale study of the RQL concept. Extensive combustor testing was performed at the Supersonic Cruise (SSC) condition of an HSCT engine cycle. Data obtained from probe traverses near the exit of the mixing section confirmed that the mixing section was the critical component in controlling combustor emissions. Circular-hole configurations, which produced rapidly-, highly-penetrating jets, were most effective in limiting NO(x). The spatial profiles of NO(x) and CO at the mixer exit were not directly interpretable using a simple flow model based on jet penetration, and a greater understanding of the flow and chemical processes in this section are required to optimize it. Neither the rich-combustor equivalence ratio nor its residence time was a direct contributor to the exit NO(x). Based on this study, it was also concluded that: (1) While NO(x) formation in both the mixing section and the lean combustor contribute to the overall emission, the NOx formation in the mixing section dominates. The gas composition exiting the rich combustor can be reasonably represented by the equilibrium composition corresponding to the rich combustor operating condition. Negligible NO(x) exits the rich combustor. (2) At the SSC condition, the oxidation processes occurring in the mixing section consume 99 percent of the CO exiting the rich combustor. Soot formed in the rich combustor is also highly oxidized, with combustor exit SAE Smoke Number <3. (3) Mixing section configurations which demonstrated enhanced emissions control at SSC also performed better at part-power conditions. Data from mixer exit traverses reflected the expected mixing behavior for off-design jet to crossflow momentum-flux ratios. (4) Low power operating conditions require that the RQL combustor operate as a lean-lean combustor to achieve low CO and high efficiency. (5) An RQL combustor can achieve the emissions goal of EINO(x) = 5 at the Supersonic Cruise operating condition for an HSCT engine.

Tacina, Robert R.↗

Transferring Knowledge from Observations and Models to Decision Makers: An Overview and Challenges

Over the last 25 years, a tremendous progress has been made in the Earth science space-based remote sensing observations, technologies and algorithms. Such advancements have improved the predictability by providing lead-time and accuracy of forecast in weather, climate, natural hazards, and natural resources. It has further reduced or bounded the overall uncertainties by partially improving our understanding of planet Earth as an integrated system that is governed by non-linear and chaotic behavior. Many countries such US, European Community, Japan, China and others have invested billions of dollars in developing and launching space-based assets in the low earth (LEO) and geostationary (GEO) orbits. However, the wealth of this scientific knowledge that has potential of extracting monumental socio-economic benefits from such large investments have been slow in reaching to public and decision makers. For instance, there are a number of areas such as energy forecasting, aviation safety, agricultural competitiveness, disaster management, security, air quality and public health can directly take advantage. Nevertheless, we all live in a global economy that depends on access to the best available Earth Science information for all inhabitants of this planet. This paper surveys and examines a number such applications in terms of their architecture, maturity and economic applicability as they apply to the societal needs. A detailed analysis is also presented of various challenges and issues that pertain to a number of areas such as: (1) difficulties in making a speedy transition of data and information from observations and models to relevant Decision Support Systems (DSS) or tools, (2) data and models inter-operability issues, (3) limitations of spatial, spectral and temporal resolution, (4) communication limitations as dictated by the availability of image processing and data compression techniques. Additionally, the most critical element amongst all is the organizational and management boundaries that must be resolved at local, state, national and international levels to implement and realize free flow of such vital information. This paper also makes attempts to address this topic and discuss possible approaches to deal with this quandary.

Habib, Shahid↗

Use of Virtual Reality for Space Flight

Virtual environments offer unique training opportunities, particularly for training astronauts and preadapting them to the novel sensory conditions of microgravity. Two unresolved human factors issues in virtual reality (VR) systems are: 1) potential "cybersickness", and 2) maladaptive sensorimotor performance following exposure to VR systems. Interestingly, these aftereffects are often quite similar to adaptive sensorimotor responses observed in astronauts during and/or following space flight. Active exploratory behavior in a new environment, with resulting feedback and the formation of new associations between sensory inputs and response outputs, promotes appropriate perception and motor control in the new environment. Thus, people adapt to consistent, sustained alterations of sensory input such as those produced by microgravity. Our research examining the effects of repeated exposures to a full field of view dome VR system showed that motion sickness and initial decrements in eye movement and postural control were greatly diminished following three exposures. These results suggest that repeated transitions between VR and the normal environment preflight might be a useful countermeasure for neurosensory and sensorimotor effects of space flight. The range of VR applications is enormous, extending from ground-based VR training for extravehicular activities at NASA, to medical and educational uses. It seems reasonable to suggest that other space related uses of VR should be investigated. For example, 1) use of head-mounted VR on orbit to rehearse/practice upcoming operational activities, and 2) ground-based VR training for emergency egress procedures. We propose that by combining VR designed for operational activities preflight, along with an appropriate schedule to facilitate sensorimotor adaptation and improve spatial orientation would potentially accomplish two important goals for astronauts and cosmonauts, preflight sensorimotor adaption and enhanced operational training at the same time. Such efforts could support both improved health and performance on orbit and improved operational training in the most efficient manner.

Harm, Deborah↗

Simulations of Solar Jets Confined by Coronal Loops

Coronal jets are collimated, dynamic events that occur over a broad range of spatial scales in the solar corona. In the open magnetic field of coronal holes, jets form quasi-radial spires that can extend far out into the heliosphere, while in closed-field regions the jet outflows are confined to the corona. We explore the application of the embedded-bipole model to jets occurring in closed coronal loops. In this model, magnetic free energy is injected slowly by footpoint motions that introduce twist within the closed dome of the jet source region, and is released rapidly by the onset of an ideal kink-like instability. Two length scales characterize the system: the width (N) of the jet source region and the footpoint separation (L) of the coronal loop that envelops the jet source. We find that both the conditions for initiation and the subsequent dynamics are highly sensitive to the ratio L/N. The longest-lasting and most energetic jets occur along long coronal loops with large L/N ratios, and share many of the features of open-field jets, while smaller L/N ratios produce shorter-duration, less energetic jets that are affected by reflections from the far-loop footpoint. We quantify the transition between these behaviors and show that our model replicates key qualitative and quantitative aspects of both quiet Sun and active-region loop jets. We also find that there connection between the closed dome and surrounding coronal loop is very extensive: the cumulative reconnected flux at least matches the total flux beneath the dome for small L/N, and is more than double that value for large L/N.

Wyper, P. F.↗

Ozone Vertical Profile Satellite Measurements by S-NPP OMPS, Aura MLS, and Sentinel-5P TROPOMI

NASA has been monitoring ozone variations from space since 1970 with the launch of the Backscatter Ultraviolet instrument (BUV) on Nimbus- 4. Ozone in the Earth’s stratosphere and troposphere plays a crucial role in protecting life from harmful solar UV radiation, and it also influences Earth’s climate. The vertical distribution of ozone is used in modeling forecasts, verifying model analysis and simulations, and improving the measurement of tropospheric ozone that is a toxic constituent of air pollution. The Microwave Limb Sounder (MLS) on the EOS Aura spacecraft has been monitoring long-term continuous stratosphere ozone vertical behaviors since 2004. The Ozone Mapper Profile Suite (OMPS) on the Suomi National Polar-orbiting Partnership (S-NPP) was launched in 2011. Two of its three instruments, the Limb Profiler (LP) and the Nadir Profiler (NP), are designed to map ozone profiles with full global coverage (~6 days for NP) and a high level of vertical accuracy (1-km reporting record for LP) in the stratosphere and upper troposphere. The TROPOspheric Monitoring Instrument (TROPOMI) on the Copernicus Sentinel-5 Precursor (S5P), launched in 2017, aims to retrieve ozone profiles in both the troposphere and up to top-of-atmosphere (TOA) by using UV radiation measurements in a spectral range of 270-320 nm. S5P/TROPOMI ozone profile products are planned to become available in April 2020. This presentation will concentrate on satellite ozone vertical profile data collections from OMPS and MLS which are archived at the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC). TROPOMI ozone vertical profiles for the troposphere and to top-of-atmosphere will become available at NASA GES DISC in 2020. The presentation briefly explores their potential complementary usability in determining three-dimensional ozone global distributions with high temporal and spatial resolutions.

Zeng, Jian↗

Crystallization kinetics and nanoparticle ordering in semicrystalline polymer nanocomposites

There has been considerable interest in the nucleation and crystallization of polymers in the presence of nanoparticles (NPs, or nanofillers in general, NFs). Most of the extensive work in this area has focused on anisotropic, non-Brownian NFs (e.g., clay sheets, carbon nanotubes) whose spatial dispersion state in these nanocomposites is controlled by the process by which they are formed. Hence, NF spatial dispersion is generally limited and often remains poorly characterized. Thermodynamic handles that can be used to control NF dispersion state in the polymer melt include (a) favorable interactions between the polymer chains and the bare NP surfaces, or (b) the density and length of the chains, with the same chemistry as the matrix, grafted to the NP surface. These relatively large NFs merely act as stationary objects that affect the kinetics of nucleation by providing heterogeneous sites, and the crystallization rate by confining the polymer in the melt state. The dispersion state of the NFs can dramatically affect the nucleation and crystallization of the matrix, but in most cases reported, the NFs increase nucleation efficiency relative to the neat polymer. At higher NF loadings, the effect of polymer confinement by the NFs dominates, leading to a decrease in crystal growth rates. This review describes the most important lessons learned from these commonly studied systems and then extends to polymer composite systems containing small, mobile spherical NPs (typically smaller than 100 nm in size). The role of NP mobility, which provides for dynamic confinement of the polymer melt, on the kinetics of polymer crystallization (nucleation, growth, and overall crystallization) and how this behavior is mostly consistent with the case of immobile NF is a second important focus of this review. In addition to the role of NFs on crystallization kinetics, recently reported nanoparticle ordering phenomena such as the effect of matrix crystallization on the organization of small spherical NPs within the amorphous regions of the semicrystalline morphology are discussed. In conclusion, such phenomena are clearly not observed for large NFs and hence provide a point of departure from past works in this area.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Application of NEAMS Multiphysics Framework for Species Tracking in Molten Salt Reactors

This report from Idaho National Laboratory (INL) summarizes the key modeling and simulation activities conducted under the Department of Energy (DOE) Molten Salt Reactor (MSR) Campaign during the Fiscal Year 2023 (FY23). The focus of the work was to leverage state-of-the-art modeling capabilities from the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) codes to enable novel multiphysics and multiscale modeling and simulation of MSRs. Through collaboration with NEAMS code developers, advanced multiphysics analysis capabilities for MSR systems were demonstrated by coupling depletion, thermal-hydraulics, and thermochemistry into an innovative framework for chemical species transport in MSRs. As a result, the framework can track nuclides throughout their lifetimes in the core, from production (depletion) to advection throughout the salt volume (thermal-hydraulics) and off-gassing or precipitation outside of the salt (thermochemistry). This work supports the near-term deployment of MSRs by integrating the synergistic efforts between the DOE’s MSR Campaign and NEAMS program. The resulting framework will help better connect system design modelers with experimentalists to better understand and predict complex physical behaviors in MSRs. Researchers and MSR developers alike can now leverage these new modeling and simulation capabilities to perform novel analyses with applications including: • MSR dynamics during normal operational transients and accident scenarios • Off-gas system design and performance for fuel cycle and depletion analysis • Corrosion and active chemistry control for reactor component health and lifetime determination • Source term, decay heat and activity determination in accident scenarios • Special nuclear material accountancy and chemical forensic analysis for safeguards • Digital twin development of experiments and experimental reactor demonstrations • Measurement requirements for instrumentation and control design • Uncertainty and sensitivity analysis of missing data to inform future experimental data collection.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Designing Ti-6Al-4V microstructure for strain delocalization using neural networks

Abstract The deformation behavior of Ti-6Al-4V titanium alloy is significantly influenced by slip localized within crystallographic slip bands. Experimental observations reveal that intense slip bands in Ti-6Al-4V form at strains well below the macroscopic yield strain and may serially propagate across grain boundaries, resulting in long-range localization that percolates through the microstructure. These connected, localized slip bands serve as potential sites for crack initiation. Although slip localization in Ti-6Al-4V is known to be influenced by various factors, an investigation of optimal microstructures that limit localization remains lacking. In this work, we develop a novel strategy that integrates an explicit slip band crystal plasticity technique, graph networks, and neural network models to identify Ti-6Al-4V microstructures that reduce the propensity for strain localization. Simulations are conducted on a dataset of 3D polycrystals, each represented as a graph to account for grain neighborhood and connectivity. The results are then used to train neural network surrogate models that accurately predict localization-based properties of a polycrystal, given its microstructure. These properties include the ratio of slip accumulated in the band to that in the matrix, fraction of total applied strain accommodated by slip bands, and spatial connectivity of slip bands throughout the microstructure. The initial dataset is enriched by synthetic data generated by the surrogate models, and a grid search optimization is subsequently performed to find optimal microstructures. Describing a 3D polycrystal with only a few features and a combination of graph and neural network models offer robustness compared to the alternative approaches without compromising accuracy. We show that while each material property is optimized through a unique microstructure solution, elongated grain shape emerges as a recurring feature among all optimal microstructures. This finding suggests that designing microstructures with elongated grains could potentially mitigate strain localization without compromising strength.

Ahmadikia, Behnam↗

Utilizing Earth Observations for Societal Issues

Over the last four decades a tremendous progress has been made in the Earth science space-based remote sensing observations, technologies and algorithms. Such advancements have improved the predictability by providing lead-time and accuracy of forecast in weather, climate, natural hazards, and natural resources. It has further reduced or bounded the overall uncertainties by partially improving our understanding of planet Earth as an integrated system that is governed by non-linear and chaotic behavior. Many countries such as the US, European Community, Japan, China, Russia, India has and others have invested billions of dollars in developing and launching space-based assets in the low earth (LEO) and geostationary (GEO) orbits. However, the wealth of this scientific knowledge that has potential of extracting monumental socio-economic benefits from such large investments have been slow in reaching the public and decision makers. For instance, there are a number of areas such as water resources and availability, energy forecasting, aviation safety, agricultural competitiveness, disaster management, air quality and public health, which can directly take advantage. Nevertheless, we all live in a global economy that depends on access to the best available Earth Science information for all inhabitants of this planet. This presentation discusses a process to transition Earth science data and products for societal needs including NASA's experience in achieving such objectives. It is important to mention that there are many challenges and issues that pertain to a number of areas such as: (1) difficulties in making a speedy transition of data and information from observations and models to relevant Decision Support Systems (DSS) or tools, (2) data and models inter-operability issues, (3) limitations of spatial, spectral and temporal resolution, (4) communication limitations as dictated by the availability of image processing and data compression techniques. Additionally, the most critical element amongst all is the organizational and management boundaries that must be resolved at local, state, national and international levels to implement and realize free flow of such vital information.

Habib, Shahid↗

Gold Nanocrystal Etching as a Means of Probing the Dynamic Chemical Environment in Graphene Liquid Cell Electron Microscopy

Graphene liquid cell electron microscopy has the needed temporal and spatial resolution to enable the in situ observation of nanoscale dynamics in solution. Yet, the chemistry of the solution in the liquid cell during imaging is as yet poorly understood due to the generation of a complex mixture of radiolysis products by the electron beam. In this work, the etching trajectories of nanocrystals were used as a probe to determine the effect of the electron beam dose rate and preloaded etchant, FeCl 3 , on the chemistry of the liquid cell. Initially, illuminating the sample at a low electron beam dose rate generates hydrogen bubbles, providing a reservoir of sacrificial reductant. Increasing the electron beam dose rate leads to a constant etching rate that varies linearly with the electron beam dose rate. Comparing these conclusions with the oxidation potentials of the species in solution, the electron beam likely controls the total concentration of oxidative species in solution and FeCl 3 likely controls the relative ratio of oxidative species, independently determining the etching rate and chemical potential of the reaction, respectively. Correlating these liquid cell etching results with the ex situ oxidative etching of gold nanocrystals using FeCl 3 provides further insight into the liquid cell chemistry while corroborating the liquid cell dynamics with ex situ synthetic behavior. This understanding of the chemistry in the liquid cell will allow researchers to better control the liquid cell electron microscopy environment, enabling new nanoscale materials science experiments to be conducted systematically in a reproducible manner.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of physical and chemical hydrology on bioremediation of a U-contaminated aquifer informed by reactive transport modeling incorporating 238 U/ 235 U ratios

Microbially-catalyzed reductive immobilization of aqueous uranium (U) as a solid phase has been proposed as a U remediation technique. Both laboratory and field experiments have demonstrated that this reduction reaction alters the 238 U/ 235 U ratio, producing a 238 U-enriched U(IV) solid. In contrast, other major U reactive transport processes fractionate these isotopes much less. This suggests the potential to quantify the extent of bioreduction occurring in groundwater containing U using the 238 U/ 235 U ratio, which would substantially improve upon current practices largely relying on U concentration measurements alone. Current reactive transport models for uranium dynamics include only concentration measurements, which are strongly influenced by highly coupled reactive transformation and aqueous transport processes. The complex physical and chemical behavior of U potentially compromises such quantitative analysis of U storage and release. Here we report the first numerical reactive transport model which explicitly incorporates variations in the 238 U/ 235 U ratio of U and demonstrates improved interpretation of the principal chemical reactions and groundwater transport processes affecting the subsurface mobility and distribution of this widespread contaminant. Recent U bioreduction studies performed in a contaminated aquifer in Rifle, Colorado, USA applied Rayleigh distillation models to interpret U stable isotope fractionation observed as a result of acetate amendment. These simplified models were unable to resolve the spatiotemporal pattern of U isotope fractionation recorded in the aqueous solutes. Here, we employ the multi-component, isotope-enabled CrunchTope reactive transport software to interpret these measured U isotope ratios, and demonstrate accurate reproduction of observed trends in both geochemistry and 238 U/ 235 U ratios for two consecutive years of field experiments. Overall, our results indicate that accurately modeling both the U concentration and isotope ratio distributions greatly constrains the parameter space of the model. We find that the transport properties of U in the Rifle aquifer are governed by the presence of low-permeability regions, which the isotopes are uniquely sensitive to. When U reduction is spatially constrained by these low-permeability regions, the shift in the 238 U/ 235 U ratio becomes more muted. Accurate modeling of observed U isotope ratios thus provides a powerful means to better understand bioremediation, and the current study serves to advance the application of this novel method.

238U/235U↗

Melting of spatially modulated phases at domain wall/surface junctions in antiferrodistortive multiferroics

A physical understanding of the nature of spatially modulated phases (SMPs) in rare-earth-doped antiferrodistortive (AFD) multiferroics and how they behave close to surfaces and interfaces is lacking. Here the emergence of the antiferroelectric (AFE), ferroelectric (FE), or ferrielectric (AFE-FE) spatial modulation in the vicinity of the morphotropic phase transition in La x Bi 1 – x Fe O 3 ( x ~ 0.2 ) is explored on the atomic level using high-resolution scanning transmission electron microscopy (HRSTEM). The suppression, or “melting,” of the AFE-type SMP in the vicinity of the AFD twin wall/surface junction is revealed by HRSTEM in La 0.22 Bi 0.78 Fe O 3 films and explained by the hybrid approach combining Landau-Ginzburg-Devonshire (LGD) phenomenology and the semimicroscopic four-sublattice model (FSM). The LGD-FSM approach reduces the problem of AFE (or AFE-FE) SMP emergence and stability to the thermodynamic analysis of the free-energy functional with AFE, FE, and AFD long-range order parameters and two master parameters: the FE-AFE coupling strength between four neighboring A sites and the nonstoichiometry factor, which are proportional to the variations of La concentration in La x Bi 1 – x Fe O 3 films. Finally, we establish that the surface-induced melting of SMPs and the associated broadening of AFE AFD domain walls minimize the film free energy under certain conditions imposed on the master parameters and gradient energy below the critical value. The observed behavior provides insight into the origin of SMPs in AFD multiferroics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Emphasizing Spectrum Management for Sustainable Development Research and Applications in Disaster Management

NASA's spaceborne Earth and Heliospheric Observatories and airborne sensors provide a plethora of measurements. These measurements are used in science research to understand the climatology of our home planet and the solar fluxes and cycle of the only star in our solar system 'Sun' which is critical driver for the retention of life on Earth. Specifically, these measurements help us to understand the water and energy cycle, the carbon cycle, weather and climate, atmospheric chemistry, solar variability, and solid Earth and interior to feed into sophisticated mathematical models to analyze and predict the Earth's behavior as an integrated system. The main thrust of this research is on improving the prediction capability in the areas of weather, long term climate and solid Earth processes, and further help the humanity and future generations in terms of societal benefits in managing natural disasters, sustainability issues and many more. This work is further linked with our contributions in the Global Earth Observing System of Systems (GEOSS) Specifically, the data and knowledge resulting from the Earth observing systems and analytical models of the Earth can be made available for assimilation into decision support systems to serve society for disaster management. Through partnerships with national and international agencies and organizations, NASA's Science Mission Directorate's, Applied Sciences Program contributes to benchmarking practical uses of observations and predictions from Earth science remote sensing systems research. The objective is to establish innovative solutions using Earth observations and science information to provide decision support that can be adapted in applications of national and international priority. We along with the international community will continue this critical field of investigation by using our existing and future sensors from space, airborne and insitue environment. In our quest to expanding our knowledge, there will be a need for deploying additional sensors to obtain high spatial, temporal and spectral resolution measurements. These sensors operate in multiple spectral band ranging from UV, visible, infrared, microwave and radio frequency ranges. Of a particular concern is the microwave frequency bands which play a key role in land, ocean, moisture sensing. This is because of a growing commercial demand in the area of high speed broadband communication all over the world, the electronic manufacturers are looking into high frequency microwave spectral bands. This may present a risk to the remote sensing sensors because of additional sources of noise that can impair the highly sensitive passive remote sensing instruments.

Ambrose, Stephen↗

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