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DOE OSTI2018

An Exchange-Correlation Functional Capturing Bulk Surface and Confinement Physics

Due to its balance of accuracy and computational cost, density functional theory has become the method of choice for computing the electronic structure and related properties of materials. However, present-day semilocal approximations to the exchange-correlation energy of density functional theory break down for materials containing d and f electrons. In this report we summarize our progress in addressing this issue. We describe the construction of the BSC exchange-correlation functional within the subsystem functional formalism which enables us to capture bulk, surface, and confinement physics with a single exchange-correlation functional. We report on the initial assessment of this functional within the jellium surface system and demonstrate that the BSC functional captures the confinement physics more accurately than standard semilocal exchange-correlation functionals. We conclude by outlining our future research objectives which focus on refining the functional form of the BSC functional and achieving significantly more accurate energetics of materials containing f and d electrons than existing semilocal functionals.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Safety Functions and Features, Events and Processes for the E-Area Performance Assessment

The DOE Technical Standard, “Disposal Authorization Statement and Tank Closure Documentation,” (DOE 2017) recommends the use of safety functions and features, events and processes (FEPs) to support development of conceptual models and identification of scenarios to be considered in a performance assessment (PA). The FEP process provides a means to describe how a PA considers and addresses the factors that could influence the performance of key barriers. Understanding the roles of barriers in terms of limiting migration helps to focus on how changes in the system could lead to a situation where those roles cannot be fulfilled and there is the potential for compromised performance. The FEPs screening and review process was used to identify FEPs that are relevant for the EArea Low-Level Waste Facility (LLWF) and specifically those FEPs that could have a detrimental impact on the effectiveness of a given safety function. For this PA, a default list of FEPs developed at the International Atomic Energy Agency (IAEA 2004) and an approach implemented for PAs at the Hanford and Idaho sites (Mehta et al. 2016, DOE-ID 2019) are used to identify processes and events that could influence the effectiveness of a given safety function for the E-Area LLWF (e.g., subsidence can impact the safety function of the cover system and lead to increased infiltration). The Hanford and Idaho PAs represent two of the most recent applications of this approach. The PA evaluates the potential impacts of changes in performance of different features of the system and demonstrates that the safety functions represent multiple and redundant barriers. Barrier analyses, assuming a safety function is not present, also test the robustness of the system in the event of the loss of one or more safety functions. Such evaluations also support a qualitative illustration of the concept of defense in depth. The safety concept for closure of the E-Area LLWF (generically referred to as “E-Area”) encompasses a variety of different features (i.e., administrative controls, natural site features, and engineered barriers) that reduce the potential impacts on human health and the environment from the residual waste that will remain after closure. These features can be represented as a collection of safety functions acting independently and as a system to provide for overall safety. In some applications, there have been attempts to assign numerical expectations to specific safety functions, but that is not the intent in this case. The concept of safety functions is used more qualitatively in two ways for this PA: 1. To illustrate the robustness of the E-Area design, operational practices and closure approach by documenting features that are and are not credited in different modeling cases. 2. To identify the roles of the different features and potential processes and events that could compromise the performance of safety features and need to be considered when developing the modeling approach. This report addresses both safety functions and FEPs for the E-Area PA.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1971

A table of integrals of the error function. II - Additions and corrections.

Integrals of products of error functions with other functions are presented, taking into account a combination of the error function with powers, a combination of the error function with exponentials and powers, a combination of the error function with exponentials of more complicated arguments, definite integrals from Laplace transforms, and a combination of the error function with trigonometric functions. Other integrals considered include a combination of the error function with logarithms and powers, a combination of two error functions, and a combination of the error function with other special functions.

Geller, M.↗

NASA NTRS2000

R-Function Relationships for Application in the Fractional Calculus

The F-function, and its generalization the R-function, are of fundamental importance in the fractional calculus. It has been shown that the solution of the fundamental linear fractional differential equation may be expressed in terms of these functions. These functions serve as generalizations of the exponential function in the solution of fractional differential equations. Because of this central role in the fractional calculus, this paper explores various intrarelationships of the R-function, which will be useful in further analysis. Relationships of the R-function to the common exponential function, e(t), and its fractional derivatives are shown. From the relationships developed, some important approximations are observed. Further, the inverse relationships of the exponential function, el, in terms of the R-function are developed. Also, some approximations for the R-function are developed.

Lorenzo, Carl F.↗

NASA NTRS2013

Arctic Tundra Vegetation Functional Types Based on Photosynthetic Physiology and Optical Properties

Non-vascular plants (lichens and mosses) are significant components of tundra landscapes and may respond to climate change differently from vascular plants affecting ecosystem carbon balance. Remote sensing provides critical tools for monitoring plant cover types, as optical signals provide a way to scale from plot measurements to regional estimates of biophysical properties, for which spatial-temporal patterns may be analyzed. Gas exchange measurements were collected for pure patches of key vegetation functional types (lichens, mosses, and vascular plants) in sedge tundra at Barrow, AK. These functional types were found to have three significantly different values of light use efficiency (LUE) with values of 0.013 plus or minus 0.0002, 0.0018 plus or minus 0.0002, and 0.0012 plus or minus 0.0001 mol C mol (exp -1) absorbed quanta for vascular plants, mosses and lichens, respectively. Discriminant analysis of the spectra reflectance of these patches identified five spectral bands that separated each of these vegetation functional types as well as nongreen material (bare soil, standing water, and dead leaves). These results were tested along a 100 m transect where midsummer spectral reflectance and vegetation coverage were measured at one meter intervals. Along the transect, area-averaged canopy LUE estimated from coverage fractions of the three functional types varied widely, even over short distances. The patch-level statistical discriminant functions applied to in situ hyperspectral reflectance data collected along the transect successfully unmixed cover fractions of the vegetation functional types. The unmixing functions, developed from the transect data, were applied to 30 m spatial resolution Earth Observing-1 Hyperion imaging spectrometer data to examine variability in distribution of the vegetation functional types for an area near Barrow, AK. Spatial variability of LUE was derived from the observed functional type distributions. Across this landscape, a fivefold variation in tundra LUE was observed. LUE calculated from the functional type cover fractions was also correlated to a spectral vegetation index developed to detect vegetation chlorophyll content. The concurrence of these alternate methods suggest that hyperspectral remote sensing can distinguish functionally distinct vegetation types and can be used to develop regional estimates of photosynthetic LUE in tundra landscapes.

VEGETATION↗

NASA NTRS2015

NASA's Functional Task Test: Providing Information for an Integrated Countermeasure System

Exposure to the microgravity conditions of spaceflight causes astronauts to experience alterations in multiple physiological systems. These physiological changes include sensorimotor disturbances, cardiovascular deconditioning, and loss of muscle mass and strength. Some or all of these changes might affect the ability of crewmembers to perform critical mission tasks immediately after landing on a planetary surface. The goals of the Functional Task Test (FTT) study were to determine the effects of spaceflight on functional tests that are representative of critical exploration mission tasks and to identify the key physiological factors that contribute to decrements in performance. The FTT was comprised of seven functional tests and a corresponding set of interdisciplinary physiological measures targeting the sensorimotor, cardiovascular and muscular changes associated with exposure to spaceflight. Both Shuttle and ISS crewmembers participated in this study. Additionally, we conducted a supporting study using the FTT protocol on subjects before and after 70 days of 6 head-down bed rest. The bed rest analog allowed us to investigate the impact of body unloading in isolation on both functional tasks and on the underlying physiological factors that lead to decrements in performance, and then to compare them with the results obtained in our spaceflight study. Spaceflight data were collected on three sessions before flight, on landing day (Shuttle only) and 1, 6 and 30 days after landing. Bed rest subjects were tested three times before bed rest and immediately after getting up from bed rest as well as 1, 6, and 12 days after reambulation. We have shown that for Shuttle, ISS and bed rest subjects, functional tasks requiring a greater demand for dynamic control of postural equilibrium (i.e. fall recovery, seat egress/obstacle avoidance during walking, object translation, jump down) showed the greatest decrement in performance. Functional tests with reduced requirements for postural stability (i.e. hatch opening, ladder climb, manual manipulation of objects and tool use) showed little reduction in performance. These changes in functional performance were paralleled by similar decrements in sensorimotor tests designed to specifically assess postural equilibrium and dynamic gait control. Bed rest subjects experienced similar deficits both in functional tests with balance challenges and in sensorimotor tests designed to evaluate postural and gait control as spaceflight subjects indicating that body support unloading experienced during spaceflight plays a central role in post-flight alteration of functional task performance. To determine how differences in body-support loading experienced during in-flight treadmill exercise affect postflight functional performance, the loading history for each subject during in-flight treadmill (T2) exercise was correlated with postflight measures of performance. ISS crewmembers who walked on the treadmill with higher pull-down loads had enhanced post-flight performance on tests requiring mobility. Taken together the spaceflight and bed rest data point to the importance of supplementing inflight exercise countermeasures with balance and sensorimotor adaptability training. These data also support the notion that inflight treadmill exercise performed with higher body loading provides sensorimotor benefits leading to improved performance on functional tasks that require dynamic postural stability and mobility.

Bloomberg, J. J.↗

NASA NTRS2018

Modified Geometric Truncation of the Scattering Phase Function

Phase function of light scattering on large atmospheric particles has very strong peak in forward direction constituting a challenge for accurate numerical calculations of radiance required in remote sensing problems. Scaling transformation replaces original phase function with a sum of the delta function and a new regular smooth phase function. Geometric truncation is one of the ways to construct such a smooth function. The replacement phase function coincides with the original one outside the forward cone and preserves the asymmetry parameter. It has discontinuity at the cone. Another simple functional form of the replacement phase function within the cone is suggested. It enables continuity and allows for a number of modifications. Three of them are considered in this study: preserving asymmetry parameter, providing continuity of the 1st derivative of the phase function, and preserving mean scattering angle. Yet another problem addressed in this study is objective selection of the width of the forward cone. That angle affects truncation fraction and values of the phase function within the cone. A heuristic approach providing unambiguous criterion of selection of the truncation angle is proposed. The approach has easy numerical implementation. Suggested modifications were tested on cloud phase function using discrete ordinates and Monte Carlo methods. It was shown that the modifications provide better accuracy of the radiance computation compare to the original geometric truncation with discrete ordinates while continuous derivative approach provides significant gain in computer time with Monte Carlo simulations.

Alexander Radkevich↗

DOE OSTI2026

Thermal exchange-correlation functionals: Capturing quantum electron behavior in warm, dense plasmas

We summarize and give perspective upon recent progress in developing non-empirical constraint-based thermal (i.e., free energy) exchange-correlation (XC) density functionals essential for accurate description of the quantum behavior of electrons in warm, dense plasmas. After delineating the critical role of ground-state functionals for zero-temperature, time-dependent DFT, we outline the underpinnings of local density approximation, generalized gradient approximation (GGA), and meta-GGA XC free-energy functionals. Two basic thermalization principles for upgrading ground-state XC functionals to successful thermal ones are emphasized. Then, we turn to a long-standing challenge, assessment of the accuracy of well-founded functionals. Unlike the ground state, there are a few exact results for large T and P. An exception is path integral Monte Carlo (PIMC) data for dense H/D and He plasmas. For those, we did ab initio molecular dynamics simulations under selected thermodynamic conditions employing five thermal XC functionals: two approximate thermal GGAs, fully thermal GGA, an approximate meta-GGA, and fully thermal meta-GGA. Comparisons with the PIMC data show that functionals thermalized by augmenting a non-thermal functional with a lower-level thermal contribution are inferior to functionals with thermal XC and spatial inhomogeneity effects taken into account at the same level of refinement. We believe this and similar evidence should be convincing to the high-energy density physics community of the necessity of use of proper thermal XC functionals in simulation studies of finite-temperature quantum effects in warm, dense plasmas.

Ab-initio molecular dynamics↗

DOE OSTI2025

Fully thermal meta-GGA exchange correlation free-energy density functional

The application of density functional theory to materials in the warm dense matter regime has motivated the development of exchange-correlation functionals which incorporate proper, explicit temperature dependence. Previous work has yielded fully-thermal exchange-correlation free energy functionals at the local density approximation (LDA) and generalized gradient approximation (GGA) levels of refinement. Recently an additive thermal correction scheme was utilized to construct a meta-GGA exchange-correlation (XC) functional in which thermal effects are treated at the GGA level. Here, the f TSCAN free-energy XC functional presented here includes thermal effects through the meta-GGA level in the context of the SCAN (strongly constrained and appropriately normed) ground-state functional. The f TSCAN functional provides generality while achieving similar performance to a thermal GGA functional at high temperatures, e.g. pressures within 1% of path integral Monte Carlo simulations of warm dense hydrogen, and a significant improvement over ground-state functionals. At low temperatures, f TSCAN demonstrates improvements in accuracy relative to lower-level and deorbitalized functionals, indicating that calculations using f TSCAN may be expected to perform well across experimentally relevant densities and pressures.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Accurate parameterization of the kinetic energy functional

The absence of a reliable formulation of kinetic energy density functional has hindered the development of orbital free density functional theory. Using the data-aided learning paradigm, we propose a simple prescription to accurately model the kinetic energy density of any system. Our method relies on a dictionary of functional forms for local and nonlocal contributions which have been proposed in the literature and the appropriate coefficients are calculated via a linear regression framework. To model the nonlocal contributions, we explore two new nonlocal functionals - a functional that captures fluctuations in electronic density and a functional that incorporates gradient information. Since, the analytical functional forms of the kernels present in these nonlocal terms are not known from theory, we propose a basis function expansion to model these seemingly difficult nonlocal quantities. This allows us to easily reconstruct kernels for any system using only a few structures. The proposed method is able to learn kinetic energy densities and total kinetic energies of molecular and periodic systems, such as H 2 , LiH, LiF and a one-dimensional chain of 8 hydrogens using data from Kohn-Sham density functional theory calculations for only a few structures. For the ease of reproduction, codes used to generate the models are provided in the supporting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

On Some New Properties of Quaternion Functions

Quaternions discovered by W. R. Hamilton made a great contribution to the progress in noncommutative algebra and vector analysis. However, the analysis of quaternion functions has not been duly developed. The matter is that the notion of a derivative of quaternion functions of a quaternion variable has not been known until recently. The author has succeeded in improving the situation. The present work contains an account of the results obtained by him in this direction. The notion of an ℍ-derivative is introduced for quaternion functions of a quaternion variable. The existence of an ℍ-derivative of elementary functions is established retaining the well-known formulas for the corresponding functions from complex (real) analysis. The rules on the ℍ-differentiation of a sum, a product, and an inverse function are formulated and proved. Necessary and sufficient conditions for the existence of an ℍ-derivative are established. The notions of ℂ{sup 2}-differentiation and ℂ{sup 2}-holomorphy are introduced for quaternion functions of a quaternion variable. Three equivalent conditions are found, each of them being a necessary and sufficient one for ℂ{sup 2}-differentiation. Representations by an integral and a power series are given for ℂ{sup 2}-holomorphic functions. It is proved that the harmonicity of functions f(z), z · f(z), and f(z) · z is the necessary and sufficient condition for a function f to be Fueter-regular.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Conforming window functions for meshfree methods

Window functions provide a base for the construction of approximation functions in many meshfree methods. They control the smoothness and extent of the approximation functions and are commonly defined using Euclidean distances which helps eliminate the need for a meshed discretization, simplifying model development for some classes of problems. However, for problems with complicated geometries such as nonconvex or multi-body domains, poor solution accuracy and convergence can occur unless the extents of the window functions, and thus approximation functions, are carefully controlled, often a time consuming or intractable task. Here in this paper, we present a method to provide more control in window function design, allowing efficient and systematic handling of complex geometries. “Conforming” window functions are constructed using Bernstein–Bézier splines defined on local triangulations with constraints imposed to control smoothness. Graph distances are used in conjunction with Euclidean metrics to provide adequate information for shaping the window functions. The conforming window functions are demonstrated using the Reproducing Kernel Particle Method showing improved accuracy and convergence rates for problems with challenging geometries. Conforming window functions are also demonstrated as a means to simplify the imposition of essential boundary conditions.

, rapid design-to-analysis↗

DOE OSTI2020

Comparing the performance of density functionals in describing the adsorption of atoms and small molecules on Ni(111)

Reaction networks calculated using density functional theory (DFT) play a crucial role in understanding and predicting heterogeneous catalyst performance. However, results obtained using different density functionals can vary significantly. Accordingly, it is important to assess the accuracy of available functionals in capturing adsorption energetics derived from single-crystal adsorption microcalorimetry experiments. Here, we evaluate how different density functionals describe the molecular and dissociative adsorption of CH 3 I, the adsorption of CH 3 , I, and H, and the dissociative adsorption of CH 4 on Ni(111). First, we identify energetically-preferred adsorbed states for each adsorbate at three surface coverages and calculate the corresponding enthalpies of adsorption at 160 K. Then, we compare the results to experimental measurements published in the literature. For each adsorption process we find at least one functional that is quantitatively accurate within experimental error, but no functional is accurate (within experimental error) for all adsorption processes studied. Even when assuming an additional DFT error of ±20 kJ/mol on top of the experimental error, only the PBE-D3 and RPBE-D3 functionals are accurate for all considered adsorption systems. Overall, these results indicate that quantitative agreement between density functional theory calculations and experimental measurements is both system- and functional-dependent. Importantly, single-crystal adsorption microcalorimetry experiments will continue to play an important role for benchmarking density functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

funcX: Federated Function as a Service for Science

Here, funcX is a distributed function as a service (FaaS) platform that enables flexible, scalable, and high performance remote function execution. Unlike centralized FaaS systems, funcX decouples the cloud-hosted management functionality from the edge-hosted execution functionality. funcX's endpoint software can be deployed, by users or administrators, on arbitrary laptops, clouds, clusters, and supercomputers, in effect turning them into function serving systems. funcX's cloud-hosted service provides a single location for registering, sharing, and managing both functions and endpoints. It allows for transparent, secure, and reliable function execution across the federated ecosystem of endpoints-enabling users to route functions to endpoints based on specific needs. funcX uses containers (e.g., Docker, Singularity, and Shifter) to provide common execution environments across endpoints. funcX implements various container management strategies to execute functions with high performance and efficiency on diverse funcX endpoints. funcX also integrates with an in-memory data store and Globus for managing data that may span endpoints. We motivate the need for funcX, present our prototype design and implementation, and demonstrate, via experiments on two supercomputers, that funcX can scale to more than 130000 concurrent workers. We show that funcX's container warming-aware routing algorithm can reduce the completion time for 3,000 functions by up to 61% compared to a randomized algorithm and the in-memory data store can speed up data transfers by up to 3x compared to a shared file system.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Work functions of hafnium nitride thin films as emitter material for field emitter arrays

The work functions of hafnium nitride thin films prepared by radio-frequency magnetron sputtering were investigated in vacuum, before and after surface cleaning processes, with a view of improving the properties of as-fabricated field emitter arrays comprising hafnium nitride emitters. The measurement of the work function was first performed for the as-deposited films and then for films subjected to surface cleaning process, either thermal treatment or ion bombardment. Thermal treatment at a maximum temperature of 300 °C reduced the work function by 0.7 eV. Once the film was heated, the work function maintained the reduced value, even after cooling to room temperature. A little change in the work function was observed for the second and third thermal treatments. The ion bombardment was conducted by exposing the sample to a thin plasma for different sample bias conditions and processing times. When the sample was biased at −10 V, the work function decreased by 0.6 eV. The work function reduction became saturated in the early stage of the ion bombardment. When the sample was biased at −50 V, the work function exhibited different behaviors, that is, first it decreased rapidly and then increased in response to the increase in processing time. The lowest attainable work function was found to be 4.00 eV. It should be noted that none of the work function values reported in this paper were obtained using surfaces that were demonstrated to be free from oxygen contamination. The present results suggest that the current–voltage characteristics of a field emitter array can be improved by a factor of 25–50 by the examined postprocesses.

36 MATERIALS SCIENCE↗

DOE OSTI2016

DOE Energy Frontiers Research Center for Heterogeneous Functional Materials; the “HeteroFoaM Center”

Synopsis of five year accomplishments: Devices that convert and store energy are generally made from heterogeneous constituent materials that act and interact to selectively conduct, transport, and separate mass, heat, and charge. Controlling these actions and interactions enables the technical breakthroughs that have made fuel cells, batteries, and solid state membranes, for example, essential parts of our society. In the biological sense, these materials are ‘vascular’ rather than primitive ‘cellular’ materials, in which the arrangements and configurations of the constituents (including their void phases) play essential and definitive roles in their functional capabilities. In 2009 a group of investigators, with lifetime investments of effort in the understanding of heterogeneous materials, recognized that the design of such material systems is not an optimization problem as such. Local interactions of the constituents create “emergent” properties and responses that are not part of the formal set of constituent characteristics, in much the same sense that society and culture is created by the group interactions of the people involved. The design of emergent properties is an open question in all formal science, but for energy materials the lack of this foundation science relegates development tasks to Edisonian trial and error, with anecdotal success and frequent costly failures. That group defined, for the first time, multi-scale heterogeneous functional materials with functional disordered and void phase regions as “HeteroFoaM,” and formed the first multidisciplinary research team to define and codify the foundation science of that material class. The primary goal of the HeteroFoaM Center was, and is, to create and establish the multi-scale fundamental knowledge and related methodology required for the rational and systematic multiphysics design of heterogeneous functional materials and their interfaces and surfaces for applications in energy transformation and storage. The scope of the HeteroFoaM center was focused on the discovery and development of the control science of key phenomena across multiple length scales that create functionality in heterogeneous materials and their structured interfaces, boundaries, and surfaces for applications in energy technologies. The HeteroFoaM Center defined a critical path and established an essential foundation for progress in the field of heterogeneous functional materials. Perhaps the single most important element of progress was the establishment of the capability to design, characterize, and model heterogeneous functional materials at the conformal level, i.e., for a limited set of material systems, the HeteroFoaM team defined how to control the order / disorder at the atomic level, the surfaces, and the interfaces for selected constituent morphologies, and to use multiphysical models to explain the remarkable property variations resulting from that control science for several heterogeneous material systems. For those cases we defined “meso-structures” (at various scales) where the interactive physics of constituent phases acted to create emergent properties, e.g., strongly emergent mixed conductor behavior and ionic transport. The general approach used by this EFRC is shown in Fig. 1. The HeteroFoaM Center created the genre of Heterogeneous Functional Materials with functional surfaces and interfaces (including void phases) called HeteroFoaM as a science platform to enable rational analysis and design of functional material systems by focusing on the meso-interactions that drive emergent response. The team firmly established this approach with over 180 archival publications (see “Publications” section), 7 patent applications, and over 100 invited lectures in 15 countries on this topic, enabled by building a remarkably effective and uniquely coherent research team. Indeed, our team was our principal strength; this problem eluded solution earlier because such a team was not available.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Gradient-based Optimization for Regression in the Functional Tensor-Train Format

We consider the task of low-multilinear-rank functional regression, i.e., learning a low-rank parametric representation of functions from scattered real-valued data. Our first contribution is the development and analysis of gradient-based optimization procedures, including stochastic gradient descent and quasi-Newton methods, for learning the parameters of a functional tensor-train (FT) that yields improved accuracy over standard alternating least squares methods. The functional tensor-train uses the tensor-train (TT) representation of low-rank arrays as an ansatz for a class of low-multilinear-rank functions. The FT is represented by a set of matrix-valued functions that contain a set of univariate functions, and the regression task is to learn the parameters of these univariate functions. Our second contribution demonstrates that using nonlinearly parameterized univariate functions, e.g., symmetric kernels with moving centers, within each core can outperform the standard approach of using a linear expansion of basis functions. Our final contributions are new rank adaptation and group-sparsity regularization procedures to minimize overfitting. We use several benchmark problems to demonstrate at least an order of magnitude lower accuracy with gradient-based optimization methods than ALS in the low-sample number regime. We also demonstrate an order of magnitude reduction in accuracy on a test problem resulting from nonlinear parameterizations over linear parameterizations. Finally we compare regression performance with 22 other nonparametric and parametric regression methods on 10 real-world data sets. We achieve top-five accuracy for seven of the data sets and best accuracy for two of the data sets. These rankings are the best amongst parametric models and competetive with the best non-parametric methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Dispersal-Based Microbial Community Assembly Decreases Biogeochemical Function

Ecological mechanisms influence relationships among microbial communities, which in turn impact biogeochemistry. In particular, microbial communities are assembled by deterministic (e.g., selection) and stochastic (e.g., dispersal) processes, and the relative balance of these two process types is hypothesized to alter the influence of microbial communities over biogeochemical function. We used an ecological simulation model to evaluate this hypothesis, defining biogeochemical function generically to represent any biogeochemical reaction of interest. We assembled receiving communities under different levels of dispersal from a source community that was assembled purely by selection. The dispersal scenarios ranged from no dispersal (i.e., selection-only) to dispersal rates high enough to overwhelm selection (i.e., homogenizing dispersal). We used an aggregate measure of community fitness to infer a given community’s biogeochemical function relative to other communities. We also used ecological null models to further link the relative influence of deterministic assembly to function. We found that increasing rates of dispersal decrease biogeochemical function by increasing the proportion of maladapted taxa in a local community. Niche breadth was also a key determinant of biogeochemical function, suggesting a tradeoff between the function of generalist and specialist species. Finally, we show that microbial assembly processes exert greater influence over biogeochemical function when there is variation in the relative contributions of dispersal and selection among communities. Taken together, our results highlight the influence of spatial processes on biogeochemical function and indicate the need to account for such effects in models that aim to predict biogeochemical function under future environmental scenarios.

54 ENVIRONMENTAL SCIENCES↗