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At least 235 records · Page 13

Ferroelectrics everywhere: Ferroelectricity in magnesium substituted zinc oxide thin films

We demonstrate ferroelectricity in Mg-substituted ZnO thin films with the wurtzite structure. Zn 1–x Mg x O films are grown by dual-cathode reactive magnetron sputtering on (111)-Pt // (0001)-Al 2 O 3 substrates at temperatures ranging from 26 to 200 °C for compositions spanning from x = 0 to x = 0.37. X-ray diffraction indicates a decrease in the c-lattice parameter and an increase in the a-lattice parameter with increasing Mg content, resulting in a nearly constant c/a axial ratio of 1.595 over this composition range. Transmission electron microscopy studies show abrupt interfaces between Zn 1–x Mg x O films and the Pt electrode. When prepared at pO 2 = 0.025, film surfaces are populated by abnormally oriented grains as measured by atomic force microscopy for Mg concentrations >29%. Raising pO 2 to 0.25 eliminates the misoriented grains. Optical measurements show increasing bandgap values with increasing Mg content. When prepared on a 200 °C substrate, films display ferroelectric switching with remanent polarizations exceeding 100 μC cm –2 and coercive fields below 3 MVcm –1 when the Mg content is between ~30% and ~7%. Substrate temperature can be lowered to ambient conditions, and when doing so, capacitor stacks show only minor sacrifices to crystal orientation and nearly identical remanent polarization values; however, coercive fields drop below 2 MV/cm. Using ambient temperature deposition, we demonstrate ferroelectric capacitor stacks integrated directly with polymer substrate surfaces.

36 MATERIALS SCIENCE↗

Continued Verification of MOOSE Structural Mechanics Tools for Modeling Core Bowing Phenomena in Fast Reactors

Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism whereby increased power (which leads to temperature and flux gradients) influences the core to bow into less reactive configurations when the restraint system is properly designed. The phenomenon includes a complex interplay of radiation transport, duct temperature calculations involving fluid flow and heat transfer, and thermo-mechanical responses to the induced temperature and flux gradients. Structural material properties are also important to determining inelastic response to longer term flux gradients which cause irradiation creep and swelling. While core bowing provides a strong negative reactivity feedback when the restraint system is designed properly, it also results in additional forces between assemblies which increase the loads required to extricate them during refueling or control rod movement. Therefore, the restraint system must be designed with these tradeoffs in mind. The first stage of the work, which commenced in FY21 and continues through FY22, assesses thermo-mechanical modeling tools for producing core bowing predictions consistent with conventional tools. The Multiphysics Object Oriented Simulation Environment (MOOSE) Tensor Mechanics and Contact Modules are employed. This status report describes work on additional thermo-mechanical benchmark verification problems with increased complexity from the examples demonstrated in FY21. Several benchmark verification examples were selected from the IAEA verification and validation report. These examples involve clusters of ducts representative of a sector of a hexagonal reactor core which bow into each other and cause contact and load pad elevations, as well as single ducts subjected to irradiation fields undergoing swelling and subsequent bowing. The MOOSE-based results were compared to both IAEA benchmark participants’ results, analytic equations as available, and NUBOW-3D, a beam model code developed by Argonne National Laboratory. In every case, the MOOSE results agreed with other simulations results, providing additional verification basis of the tools for this particular physics application.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

Insensitive high explosives based on TATB (1,3,5-triamino-2,4,6-trinitrobenzene) are needed in applications when safety is of paramount importance, but the basic material properties that give rise to its insensitivity are not fully understood. Molecular dynamics modeling using empirical force fields (FFs) has been the main route to characterize many complicated dynamical properties of TATB single crystal, but these FFs have not been comprehensively tested at extreme conditions typical of detonation. We collect a benchmark data set of (quasi)static TATB physical properties as determined by experiments and electronic structure calculations and apply this data set to validate four existing TATB FFs along with a new TATB FF that we develop here and denote as the CEA-LLNL-Missouri (CLM) FF. Benchmark data include vibrational spectra, the TATB crystal temperature–pressure–volume equation of state and lattice parameters, properties of TATB crystal polymorphs and transitions to the gaseous and liquid states, dimer energy landscapes, the pressure-dependent elastic tensor, and the energy landscape for inelastic deformation via sliding of TATB crystal layers. As a general assessment, we find that the two existing nonreactive FFs are more accurate in describing TATB’s physical properties compared to the two variants of the ReaxFF reactive FF considered. The new CLM FF is found to consistently yield similar or better agreement with experiments and electronic structure theory than any of the existing FF models, and it presents a distinct improvement in accurately modeling TATB elasticity and equation of state. So this work is expected to help improve the accuracy of FF-based modeling of complicated dynamic responses that ultimately govern the safety and performance characteristics of this material.

36 MATERIALS SCIENCE↗

Assessing entropy for catalytic processes at complex reactive interfaces

When chemical reactions are accelerated by a catalyst, entropy differences between reactants and their transient intermediates can be the driving force behind the promotion or inhibition of desired and parasitic chemical pathways. Understanding and controlling catalytic processes therefore requires both a fundamental and practicable understanding of entropy in addition to enthalpy. In unstructured media such as the vapor phase equilibrated with sparsely covered surfaces, entropy can be adequately accounted for by well-established approaches based on translational, rotational, and harmonic vibrational partition functions. However, these approximations become inadequate in more complex condensed phase environments, e.g., solid liquid interfaces of confined reaction spaces. In this chapter, we provide an overview of the state-of-art in the computational quantification of entropy and its known ramifications on catalysis. The fundamental roles of thermodynamics and kinetics in catalysis are covered in enough detail to appreciate and contextualize the computational methods employed to compute chemically accurate estimates of entropy. These methods are discussed in appropriate detail and range from the ubiquitous harmonic oscillator approximation where entropy unrelated to high frequency oscillations is typically underestimated, to enhanced free energy sampling with molecular dynamics where the desired accuracy must be weighed against the associated computational cost of obtaining it. The rising importance of machine learning and artificial intelligence in accelerating methodological progress in this field is touched upon, as well. Finally, applications, successes, and pitfalls of using these methods are provided to showcase past and present accomplishments while clarifying where improvements in both understanding and methodology are still needed.

Kollias, Loukas↗

High Yield Muon Catalyzed Fusion

Fusion holds great promise as a clean and abundant energy source. However, traditional thermonuclear fusion encounters significant challenges due to the extreme temperatures required to overcome the coulomb barrier for two nuclei to fuse. In contrast, muon-catalyzed fusion presents an alternative approach that can surmount this barrier at significantly lower temperatures. Muons, with properties resembling those of electrons but 200 times heavier, can effectively reduce the atomic orbital radius, enabling central nuclei to overcome the coulomb force through the strong force. By introducing muons into a mixture of deuterium and tritium (two hydrogen isotopes), fusion is facilitated, releasing a 3.5MeV alpha particle and a 14.1MeV neutron. In the majority of cases, the muon is liberated and can initiate further fusions. However, approximately 0.8% of the time, it adheres to the alpha particle and remains bound until it either decays or undergoes reactivation through collisional ionization. To maximize the number of fusions per muon, it is crucial to enhance the cycling rate and reactivation fraction. Theoretical predictions and experimental data both suggest that the sticking rate decreases with increasing density. However, there exists a discrepancy between experimental observations and theoretical estimations regarding the extent of this decrease. To address these disparities, this experiment aims to investigate the cycling rate and sticking fraction under higher temperatures and pressures than previously explored.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Muon-Catalyzed Fusion

Fusion holds great promise as a clean and abundant energy source. However, traditional thermonuclear fusion encounters significant challenges due to the extreme temperatures required to overcome the coulomb barrier for two nuclei to fuse. In contrast, muon-catalyzed fusion presents an alternative approach that can surmount this barrier at significantly lower temperatures. Muons, with properties resembling those of electrons but 200 times heavier, can effectively reduce the atomic orbital radius, enabling central nuclei to overcome the coulomb force through the strong force. By introducing muons into a mixture of deuterium and tritium (two hydrogen isotopes), fusion is facilitated, releasing a 3.5MeV alpha particle and a 14.1MeV neutron. In the majority of cases, the muon is liberated and can initiate further fusions. However, approximately 0.8% of the time, it adheres to the alpha particle and remains bound until it either decays or undergoes reactivation through collisional ionization. To maximize the number of fusions per muon, it is crucial to enhance the cycling rate and reactivation fraction. Theoretical predictions and experimental data both suggest that the sticking rate decreases with increasing density. However, there exists a discrepancy between experimental observations and theoretical estimations regarding the extent of this decrease. To address these disparities, this experiment aims to investigate the cycling rate and sticking fraction under higher temperatures and pressures than previously explored.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Beam Design for Muon Catalyzed Fusion

Fusion holds great promise as a clean and abundant energy source. However, traditional thermonuclear fusion encounters significant challenges due to the extreme temperatures required to overcome the coulomb barrier for two nuclei to fuse. In contrast, muon-catalyzed fusion presents an alternative approach that can surmount this barrier at significantly lower temperatures. Muons, with properties resembling those of electrons but 200 times heavier, can effectively reduce the atomic orbital radius, enabling central nuclei to overcome the coulomb force through the strong force. By introducing muons into a mixture of deuterium and tritium (two hydrogen isotopes), fusion is facilitated, releasing a 3.5MeV alpha particle and a 14.1MeV neutron. In the majority of cases, the muon is liberated and can initiate further fusions. However, approximately 0.8% of the time, it adheres to the alpha particle and remains bound until it either decays or undergoes reactivation through collisio nal ionization. To maximize the number of fusions per muon, it is crucial to enhance the cycling rate and reactivation fraction. Theoretical predictions and experimental data both suggest that the sticking rate decreases with increasing density. However, there exists a discrepancy between experimental observations and theoretical estimations regarding the extent of this decrease. To address these disparities, this experiment aims to investigate the cycling rate and sticking fraction under higher temperatures and pressures than previously explored.

43 PARTICLE ACCELERATORS↗

First Principles Molecular Dynamics Simulations of Ammonia Adsorption onto MFI Zeolite Nanosheets

MFI zeolite nanosheets membranes are promising candidates for ammonia separation from nitrogen and hydrogen, yet questions remain on the origin of their high selectivity. Silanols, Si-OH, are present in high concentration at the surface of zeolite nanosheets, and force-field-based simulations indicate that surface adsorption at the silanols contributes to selectivity. Silanols can chemically react with ammonia, which may further contribute to the ability of zeolite nanosheet membranes to separate it from other gases. In this work, we use first-principles molecular dynamics techniques to simulate ammonia’s behavior within stacked MFI zeolite nanosheets. We find that at 523 K and a loading corresponding to 35 bar, conditions desired for the ammonia separation, about 30% of ammonia reacts with surface silanols. Our work explores H-bonding and proton transfer within this system.

36 MATERIALS SCIENCE↗

Charge Deposition/Neutralization and Dust Removal via Plasma Interactions

Electrically charged and chemically reactive lunar dust can cause serious problems to spacecraft, surface equipment, and astronaut health, so understanding its interaction with and transport through the lunar plasma environment is important to dust mitigation efforts. We explore the charging of granular material in the natural environment of the Moon, recreate those conditions in the laboratory under high vacuum, and examine dust transport and charge neutralization for application in future lunar missions. Phenomena such as charge deposition via electron and ion beams, photoionization through ultraviolet light exposure, neutralization of charge through impingement by an ionized compressed gas, and tribocharging during dust liberation from surfaces will be presented. Surface materials of interest such as floating/grounded conductors and orthofabric for spacesuits are the preliminary focus of this effort. An electrometer is used to characterize currents interacting with the surfaces in the case of the electron/ion/UV source exposure, an electrostatic voltmeter is used to measure the potential on the surfaces without inadvertently discharging them, and a charge plate monitor is used to verify the efficiency of discharging the surfaces via ionized gas impingement. After setup of the initial charge conditions on the surfaces, a quick burst of high-pressure gas is used to overcome adhesion forces and initially dislodge the dust from the surfaces, followed by a low flow of gas that is ionized via application of a strong electric field. The gas is released in a high vacuum environment so as the pressure drops from the initial compressed state through to the vacuum state, the mean free path reaches a point where ionization can occur before all the gas disperses into the vacuum. This ionized gas can then neutralize both the dust and the surface to ensure minimal resettling. Several parameters such as gas composition, electrode geometry, high voltage waveform shape/polarity, and pulse timing have been explored and will be presented here.

electrostatics↗

Tritium Breeder Composites for Fusion Applications

Due to the short half-life of tritium, all fusion reactors planned for long-term operation using a deuterium-tritium fuel cycle must produce sufficient tritium from reactions outside the core to maintain reactor operation. Typically, the core is surrounded by a tritium breeder blanket filled with lithium-containing materials which react under a neutron flux to form tritium that can then be collected. Here, reactor designers are forced to choose between using chemically reactive liquid breeders (e.g., Pb-Li, FLiBe, Li) or solid breeders, which often have lower lithium concentrations and questionable mechanical integrity under irradiation (e.g., Li4SiO4, Li2TiO3). To expand this pool of options, this work has sought to produce composite tritium breeder materials using lithium-containing ceramics and metal reinforcements. The resultant composite tritium breeders simultaneously feature higher lithium densities and improved mechanical integrity, including tensile strength and toughness, compared to other tritium breeders previously reported in literature.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The Discharging of Roving Objects in the Lunar Polar Regions

In 2007, the National Academy of Sciences identified the lunar polar regions as special environments: very cold locations where resources can be trapped and accumulated. These accumulated resources not only provide a natural reservoir for human explorers, but their very presence may provide a history of lunar impact events and possibly an indication of ongoing surface reactive chemistry. The recent LCROSS impacts confirm that polar crater floors are rich in material including approx 5%wt of water. An integral part of the special lunar polar environment is the solar wind plasma. Solar wind protons and electrons propagate outward from the Sun, and at the Moon's position have a nominal density of 5 el/cubic cm, flow speed of 400 km/sec, and temperature of 10 eV (approx. equal 116000K). At the sub-solar point, the flow of this plasma is effectively vertically incident at the surface. However, at the poles and along the lunar terminator region, the flow is effectively horizontal over the surface. As recently described, in these regions, local topography has a significant effect on the solar wind flow. Specifically, as the solar wind passes over topographic features like polar mountains and craters, the plasma flow is obstructed and creates a distinct plasma void in the downstream region behind the obstacle. An ion sonic wake structure forms behind the obstacle, not unlike that which forms behind a space shuttle. In the downstream region where flow is obstructed, the faster moving solar wind electrons move into the void region ahead of the more massive ions, thereby creating an ambipolar electric field pointing into the void region. This electric field then deflects ion trajectories into the void region by acting as a vertical inward force that draws ions to the surface. This solar wind 'orographic' effect is somewhat analogous to that occurring with terrestrial mountains. However, in the solar wind, the ambipolar E-field operating in the collision less plasma replaces the gradient in pressure that would act in a collisional neutral gas. Human systems (roving astronauts or robotic systems created by humans) may be required to gain access to the crater floor to collect resources such as water and other cold-trapped material. However, these human systems are also exposed to the above-described harsh thermal and electrical environments in the region. Thus, the objective of this work is to determine the nature of charging and discharging for a roving object in the cold, plasma-starved lunar polar regions. To accomplish this objective, we first define the electrical charging environment within polar craters. We then describe the subsequent charging of a moving object near and within such craters. We apply a model of an astronaut moving in periodic steps/cadence over a surface regolith. In fact the astronaut can be considered an analog for any kind of moving human system. An astronaut stepping over the surface accumulates charge via contact electrification (tribocharging) v.lith the lunar regolith. We present a model of this tribo-charge build-up. Given the environmental plasma in the region, we determine herein the dissipation time for the astronaut to bleed off its excess charge into the surrounding plasma.

Jackson, T. L.↗

First-Principles Molecular Dynamics Simulations of Ammonia Adsorption onto MFI Zeolite Nanosheets

MFI zeolite nanosheet membranes are promising candidates for ammonia separation from nitrogen and hydrogen gases, yet questions remain on the origin of their high selectivity. Silanols, Si–OH, are present in high concentration at the surface of zeolite nanosheets, and force-field-based simulations indicate that surface adsorption at the silanols contributes to selectivity. Acidic silanol groups can chemically react with ammonia via transfer of a proton to form ammonium ions, which may further contribute to the ability of zeolite nanosheet membranes to separate ammonia from other gases. In this work, we used first-principles molecular dynamics techniques to simulate ammonia’s behavior within stacked MFI zeolite nanosheets. We found that at 523 K and a loading corresponding to 35 bar, conditions desired for the ammonia separation, about 30% of ammonia reacts with surface silanols. Our work explored H-bonding and proton transfer within this system.

ammonia↗

Effect of Propagating Dopant Reactivity on Lattice Oxygen Loss in LLZO Solid Electrolyte Contacted with Lithium Metal

Lithium lanthanum zirconium oxide (LLZO) is widely known as the most stable solid electrolyte against lithium metal electrodes. This thermodynamic stability can be lost by the presence of dopants which are required to stabilize the cubic phase of LLZO and can be reduced by lithium metal. However, the role of oxygen in such reactions is taken for granted. In this work, the reduction of Nb-substituted LLZO (Nb-LLZO) is explored by Li metal and shows that interfacial reactions propagate and lead to the decomposition with substantial Nb 5+ reduction deep into the bulk electrolyte. Scanning Transmission Electron Microscopy with Energy Dispersive X-ray Spectroscopy and thermogravimetric analyses show much of the reduction is due to oxygen vacancies formed, leading to increased electronic conductivity mapped with conductive Atomic Force Microscopy. Density functional theory calculations indicate oxygen release is favored by increased excess lithiation of Nb-LLZO. Electrochemical impedance of polycrystalline Nb-LLZO shows the continuous evolution of ionically resistive interphases near the lithium metal interface with Nb-LLZO while single crystals show little reactivity at room temperature and self-limiting reduction at 60°C. This work underlines the role of grain boundaries in propagating destructive solid electrolyte reactions and highlights previously unseen mechanisms involving lattice oxygen in LLZO.

Li metal, solid-state electrolytes↗

SHI induced defects in chemically synthesized graphene oxide for hydrogen storage applications

Graphene, due to its unique properties arising from the single carbon layer, is a potential candidate for applications in a variety of fields including sensors, photovoltaics and energy storage. The atomic structure and morphology of the carbon nanomaterials especially graphene can be tailored by energetic ionic irradiation. As graphene sheet is very stable, the surface have less reactivity as compared to the edges of the sheets. By surface modification with energetic ion-beams additional dangling bonds can be formed to enhance the surface activity of the graphene film which could be exploited in a variety of applications. In the present work, graphene oxide was synthesized by improved Hummers’ Method. The irradiation was done with Ag{sup +} ions carrying energy 100 MeV with the fluence of 3×10{sup 13}. Raman spectrum of graphene irradiated by Ag{sup +} beam shows additional disordered peaks of D´ and D+G bands. There is also a decrease in the intensity of D band. AFM images depict the increase in the surface roughness of the films. This can be attributed to the increase in the defects in the flakes and intermixing of adjacent layers by irradiation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Experimental system for studying temperature gradient-driven fracture of oxide nuclear fuel out of reactor

Temperature gradients in ceramic light water reactor (LWR) uranium dioxide (UO 2 ) nuclear fuel pellets generate thermal stresses that cause fractures in the fuel beginning early in the life of fresh fuel. The combination of heating due to fission and forced convective cooling on the exterior of LWR fuel rods generates a temperature profile that is difficult to replicate outside the reactor environment. In the present study, a state-of-the-art experimental set-up using electrical heating to replicate fission heating was built and surrogate fuel materials such as ceria (CeO 2 ) were used to validate the system. Cracking experiments were conducted on these surrogates by inducing reactivity-initiated-accident (RIA) like temperature gradients in the pellets via induction and direct resistance heating. Induction heating was done using copper coils and molybdenum susceptors which heated the surrogates to a threshold temperature that is sufficiently high for the fuel material to conduct current. Thereafter, direct resistance heating was used by a D.C. power supply to introduce volumetric heating to replicate LWR operating conditions analogous to fission heating. The pellets were held against nickel electrodes and mounted on a boron nitride test-stand. All the tests were carried out in a stainless-steel vacuum chamber. Simultaneous real-time dual imaging of the surrogate pellet surface has been implemented using an optical and infrared camera system which will be mounted along axial and perpendicular directions to the pellet surface respectively. A beam-splitter was used to split the incoming radiation from the sample into two halves. While one of the beams is transmitted from the splitter through a bandpass filter to obtain optical images, the other beam is reflected from the splitter to the thermal camera to capture full field temperature gradients of the as fabricated pellet surface during crack initiation and propagation. In the current series of tests, a 2-color pyrometer was used for recording and comparing the surface and centerline temperatures of the surrogate pellets in lieu of the thermal camera. A LabVIEW data acquisition system has been set up for collecting useful data during experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Computational Bayesian Framework for Quantification and Reduction of Predictive Uncertainty in Subsurface Environmental Modeling

Subsurface environmental systems are open and complex, in which intricate hydrologic, microbiologic, and geochemical processes occur and interact at multiple scales. Understanding and predicting system responses to natural forces (e.g., climate changes) and human activities (e.g., contaminant remediation and CO 2 sequestration) is indispensable for managing water resources, cleaning subsurface contamination at many sites of the Department of Energy (DOE), and providing expert analysis to inform policy-making on long-term stewardship of nuclear waste disposal and CO 2 storage sites. Groundwater reactive transport modeling is necessary for understanding and predicting the complex subsurface environmental system. However, as complex systems are never completely predictable, model predictions of the subsurface system are inherently uncertain, and uncertainty is one of the greatest obstacles in simulating the subsurface environment. Quantifying predictive uncertainty of the complex system is critical to test model predictive power, support decision-making, and guide experimental design and data collection for uncertainty reduction. This project tackled two major obstacles to efficient and effective quantification and reduction of predictive uncertainty in simulating the complex subsurface environment. One obstacle is that existing methods of uncertainty quantification are too fragmented and incomplete for understanding and predicting the complex subsurface environment as a whole. The other obstacle is that existing methods of uncertainty quantification are computationally demanding and may not be applicable to groundwater reactive transport modeling that is always computationally expensive. The above two obstacles to uncertainty quantification directly affect the design of data collection schemes for uncertainty reduction. In this project, we developed a comprehensive Bayesian framework to remove the first obstacle. The second obstacle was tackled by using the sparse grid methods, which were originally developed and analyzed for numerical integration in the field of applied mathematics. We integrated the sparse grid methods into the Bayesian framework seamlessly, which led to a sparse-grid-based method of Bayesian uncertainty analysis. The developed computational Bayesian framework has been applied to a number of subsurface environmental problems through collaborating with scientists at the Pacific Northwest National Laboratory and Oak Ridge National Laboratory. The applications demonstrated that the computational Bayesian framework is general and compatible with any models and numerical codes of subsurface modeling. It is thus can be applied to gain insights for subsurface environmental modeling. This project helped the PI achieve his career goal to advance the state-of-the-art computational methods in uncertainty quantification for subsurface environmental modeling. This project supported two doctoral students, two master students, and one post-doc. The two doctoral students, after their graduation, worked as post-docs at the Pacific Northwest National Laboratory and the Oak Ridge National Laboratory. The project produced a total of 29 journal articles (four under review), one book chapter, and a number of conference proceedings and abstracts.

54 ENVIRONMENTAL SCIENCES↗

Mechanism Across Scales: A Holistic Modeling Framework Integrating Laboratory and Field Studies for Microbial Ecology

Over the last century, leaps in technology for imaging, sampling, detection, high-throughput sequencing, and -omics analyses have revolutionized microbial ecology to enable rapid acquisition of extensive datasets for microbial communities across the ever-increasing temporal and spatial scales. The present challenge is capitalizing on our enhanced abilities of observation and integrating diverse data types from different scales, resolutions, and disciplines to reach a causal and mechanistic understanding of how microbial communities transform and respond to perturbations in the environment. This type of causal and mechanistic understanding will make predictions of microbial community behavior more robust and actionable in addressing microbially mediated global problems. To discern drivers of microbial community assembly and function, we recognize the need for a conceptual, quantitative framework that connects measurements of genomic potential, the environment, and ecological and physical forces to rates of microbial growth at specific locations. We describe the Framework for Integrated, Conceptual, and Systematic Microbial Ecology (FICSME), an experimental design framework for conducting process-focused microbial ecology studies that incorporates biological, chemical, and physical drivers of a microbial system into a conceptual model. Through iterative cycles that advance our understanding of the coupling across scales and processes, we can reliably predict how perturbations to microbial systems impact ecosystem-scale processes or vice versa. We describe an approach and potential applications for using the FICSME to elucidate the mechanisms of globally important ecological and physical processes, toward attaining the goal of predicting the structure and function of microbial communities in chemically complex natural environments.

59 BASIC BIOLOGICAL SCIENCES↗