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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A local-view array library for partitioned global address space C++programs

Multidimensional arrays are an important data structure in many scientific applications. Unfortunately, built-in support for such arrays is inadequate in C++, particularly in the distributed setting where bulk communication operations are required for good performance. In this paper, we present a multidimensional library for partitioned global address space (PGAS) programs, supporting the one-sided remote access and bulk operations of the PGAS model. The library is based on Titanium arrays, which have proven to provide good productivity and performance. These arrays provide a local view of data, where each rank constructs its own portion of a global data structure, matching the local view of execution common to PGAS programs and providing maximum flexibility in structuring global data. Unlike Titanium, which has its own compiler with array-specific analyses, optimizations, and code generation, we implement multidimensional arrays solely through a C++library. The main goal of this effort is to provide a library-based implementation that can match the productivity and performance of a compiler-based approach. We implement the array library as an extension to UPC++, a C++library for PGAS programs, and we extend Titanium arrays with specializations to improve performance. We evaluate the array library by porting four Titanium benchmarks to UPC++, demonstrating that it can achieve up to 25% better performance than Titanium without a significant increase in programmer effort..

Kamil, A↗
DOE OSTI2021

Skip-Connected Self-Recurrent Spiking Neural Networks with Joint Intrinsic Parameter and Synaptic Weight Training

As an important class of spiking neural networks (SNNs), recurrent spiking neural networks (RSNNs) possess great computational power and have been widely used for processing sequential data like audio and text. However, most RSNNs suffer from two problems. 1. Due to the lack of architectural guidance, random recurrent connectivity is often adopted, which does not guarantee good performance. 2. Training of RSNNs is in general challenging, bottlenecking achievable model accuracy. To address these problems, we propose a new type of RSNNs called Skip-Connected Self-Recurrent SNNs (ScSr-SNNs). Recurrence in ScSr-SNNs is introduced in a stereotyped manner by adding self-recurrent connections to spiking neurons. The SNNs with self-recurrent connections can realize recurrent behaviors similar to those of more complex RSNNs while the error gradients can be more straightforwardly calculated due to the mostly feedforward nature of the network. The network dynamics is enriched by skip connections between nonadjacent layers. Moreover, we propose a new backpropagation (BP) method called backpropagated intrinsic plasticity (BIP) to further boost the performance of ScSr-SNNs by training intrinsic model parameters. Unlike standard intrinsic plasticity rules that adjust the neuron's intrinsic parameters according to neuronal activity, the proposed BIP method optimizes intrinsic parameters based on the backpropagated error gradient of a well-defined global loss function in addition to synaptic weight training. Here, based on challenging speech, neuromorphic speech, and neuromorphic image datasets, the proposed ScSr-SNNs can boost performance by up to 2.85% compared with other types of RSNNs trained by state-of-the-art BP methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Combustion energy frontier research center (CEFRC) final report (August 1, 2009 – July 31, 2016)

The Combustion Energy Frontier Research Center (CEFRC) was established to tackle the single overarching grand challenge of energy sustainability, energy security and global warming: to develop a “validated, predictive, multi-scale, combustion modeling capability to optimize the design and operation of evolving fuels in advanced engines for transportation applications,” as identified in the DOE report on “Basic Energy Needs for Clean and Efficient Combustion of 21st Century Transportation Fuels”. The challenge is particularly daunting since energy conversion efficiencies and exhaust emissions are governed by coupled chemical and transport processes at multiple length scales ranging from electron excitation to molecular rearrangements to nanoscale particulate formation to turbulent fuel/air mixing. To tackle this challenge, the CEFRC assembled a world-class team of 15 principal investigators, with the objectives to: 1) develop and test theoretical models to predict elementary reaction rates, molecule thermalization rates, chemical bond dissociation energies, and nonequilibrium transport properties using quantum chemistry calculations that account for strong electron correlation and multiple electronic potential energy surfaces; 2) develop automated kinetic mechanism generation, reduction, and error control methods for predicting alternative fuel including biofuel oxidation, fuel droplet decomposition, and NOx and particulate formation; 3) validate and improve the predictions of these models by measuring ignition delay times, species profiles, flame structures, burning limits, turbulence-kinetic coupling, and NOx and soot emissions at high-pressures and near-limit conditions, by using advanced experimental diagnostic techniques including multiple laser techniques, molecular beam sampling and synchrotron photoionization, and by conducting the measurements in high-pressure shock tubes, jet-stirred and flow reactors, flame bombs, counterflow flames, and advanced-design rapid compression ignition instruments; and 4) develop a suite of validated petascale high-fidelity simulation and modeling capabilities to understand and predict chemistry-turbulence-radiation coupling for new fuels in new regimes, including the high pressure, low-temperature combustion in advanced engine and turbine designs, and 5) establish a knowledge highway between researchers and engineers in academia, national laboratories, and industry to facilitate the dissemination and exchange of knowledge on national and international levels, and enrich the talent pool and capabilities of the next generation of combustion scientists and engineers. The technical activities of the CEFRC were conducted through three Disciplinary Working Groups – Chemistry Theory, Experiment and Mechanism, and Reacting Flows, which coordinated the Center’s research on the development of combustion chemistry of Foundation Fuels (C0–C4 hydrocarbons), Alcohols, and Biodiesel through three corresponding Mechanism Thrust Groups. Such a two-dimensional coordinated and tightly interwoven research structure has been proven to be highly effective in assuring the interplay between the developments of the fundamentals of combustion science and the utilization of the various categories of fuels. The Center has accomplished the above goals over the five year period (August 1, 2009 – July 31, 2014) with appropriated funding, followed by two additional no-cost-extension (NCE) years. The research results are documented in 230 journal publications, with six legacy review papers on the study of combustion chemistry using shock tubes, flow reactors, rapid compression machines, and flames, on uncertainty quantification, and on theoretical reaction dynamics and chemical modeling of combustion. A robust outreach program complemented these PI-led research activities, consisting of: 1) a roving post-doc program comprised of a corps of Center-appointed, co- or multi-sponsored post-doctoral fellows with rotating assignments to conduct seed projects initiated by at least two PIs, in residence with these sponsoring PIs, to rapidly pursue new and high-risk, high-payoff interdisciplinary ideas; 2) an annual summer school on combustion heavily attended (~200) by senior graduate students and practicing researchers covering advanced topics on chemical kinetics, fluid mechanics, turbulent combustion, engine combustion, new technologies, etc.; 3) a robust open web-site providing Center and community information as well as the lecture videos and notes of the summer school; and 4) widely distributed biannual newsletters.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

GAIN Technology Workshops Summary Report

National and global demand for nuclear energy is increasing and United States (U.S.) global leadership is eroding. There is a sense of urgency with respect to the deployment of the innovative nuclear energy technologies. The Gateway for Accelerated Innovation in Nuclear (GAIN) initiative is based on the simultaneous achievement of three strategic goals. The first is maintaining global technology leadership within the U.S. Department of Energy (DOE). The second is enabling global industrial leadership for nuclear vendors and suppliers. The third is focused on utility optimization of nuclear energy within the clean energy portfolio. An effective public-private partnership is required to achieve these goals. DOEs recognizes the recent sense of urgency new developers and investors have in getting their concepts to market. They know that time to market for nuclear technology takes too long and the facilities needed to conduct the necessary research, development and demonstration (RD&D) activities are very expensive to develop and maintain. Early technologies, in the lower technology readiness levels (TRL) need materials testing, analysis, modeling, code development, etc., most of which currently exists in the DOE national laboratory system. However, mature technologies typically need large component testing and demonstration facilities, which are expensive and long-lead efforts. By understanding the needs of advanced nuclear technology developers, GAIN will connect DOE national laboratory capabilities (e.g., facilities, expertise, materials, and data) with industry RD&D needs. In addition, GAIN is working with the Nuclear Regulatory Commission (NRC) to streamline processes and increase understanding of the licensing requirements for advanced reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Nutrient Cycle Impacts on Forest Ecosystem Carbon Cycling: Improved Prediction of Climate Feedbacks from Coupled C–Nutrient Dynamics from Ecosystem to Regional Scales

One of the largest sources of uncertainty in the projected global mean temperature response to anthropogenic carbon (C) emissions is the role of the land surface in contributing to or mediating the rise in atmospheric CO2 [IPCC, 2007]. Development of ecosystem processes in global land surface models (LSMs) is far from complete, with major components such as the nitrogen (N) cycle only recently being implemented in some LSMs [Thornton et al., 2007; Sokolov et al., 2008; Xu-Ri and Prentice, 2008; Fisher et al., 2010]. Inclusion of the N cycle can reduce terrestrial C uptake by up to ~50 Pg C·y-1 globally [Figure 1: Fisher et al., 2010]. However, even these early representations of the N cycle in LSMs are missing critical plant–soil interactions that have been shown empirically to exert a major influence over ecosystem C fluxes. Here we propose to use a newly developed plant N model by PI Fisher as a theoretical and analytical framework for integrating novel field-based methods and long-term flux observations to quantify the impacts of belowground processes on fluxes of C, water and energy, from ecosystem to regional scales. Although the model (Fixation & Uptake of Nitrogen: FUN) is one of the more advanced global plant N models available, the model is dependent on theoretical C flux curves optimizing plant C allocation to root exudates, symbiotic bacteria and fungi, and retranslocation enzymes that have not been confirmed or validated with measurements—primarily because the measurement techniques had not been available, until recently. Parallel to the model developments by Fisher et al. were developments in in situ direct measurement techniques by Phillips et al. [2008; 2011], who were able to measure C fluxes from roots to soil. Not only do these techniques have the capacity to confirm and/or modify the modeling components in the Fisher et al. plant N model, but they also provide insight into how belowground C supply from roots couples the C–N cycles at the micro-site and ecosystem scales. Collectively, the integration of measurements and modeling provides empirical grounding for theoretical process behavior. Three critical components will enable us to successfully carry out this research: I) new methodological approaches developed by co-I Phillips for in situ measurement of root exudates, and belowground C fluxes that allow for testing and refinement of FUN [Phillips et al., 2008; Phillips et al., 2011]; II) an innovative research design that involves data integration across an ecological gradient, including a DOE-supported AmeriFlux tower operated by co-I Dragoni, which is essential to determining the ecosystem flux impacts [Dragoni et al., 2011]; and, III) new results from co-I Evans showing unique spectral signatures of trees in association with ectomycorrhizae (ECM) and arbuscular mycorrhizae (AM) fungi from Landsat data using spectral mixture analysis (SMA), which is key to scaling up belowground processes to regional scales [Andersson et al., 2009]. Each component provides feedback to and is intimately linked with all other components; no part operates in isolation. Our team and approach combines expertise in modeling, remote sensing, ecosystem ecology, plant physiology, soil biogeochemistry, and micrometeorology to address these inherently interdisciplinary problems and questions. This proposal directly responds to the focused Science Area of the FOA: “The role of belowground processes and mechanisms across scales (e.g., soil carbon transformation, root dynamics, mycorrhizal interactions, and plant mediated (e.g., root exudates) biogeochemical transformations) associated with a changing climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Active, tailorable adhesives for dissimilar material bonding, repair and reassembly

Joining of materials and components is inevitable as it allows versatility in assembly and repair along with reduction in time and cost of manufacturing. However, joints are mostly considered the ‘weak-links’ of the structure due to the complex phenomena and interactions of several elements of either similar or dissimilar materials. These complexities combined with the need for lightweight structures and increased safety require better understanding and development of robust dissimilar material joints. The proposed technique uses ‘active adhesives’ and inherits all the advantages of bonded joints, such as lightweight, elimination of holes and associated stress-concentrations, and overcomes its shortcomings of disassembly and repair. Thermoplastic adhesives modified by the incorporation of electrically conductive graphene nanoplatelets at a concentration above the percolation point provide a unique synergy of mechanical, thermal and electrical properties. While the choice of the thermoplastic is governed by the desired application, the addition of the graphene nanoplatelets allows energy to be deposited primarily in the adhesive. The percolated network of graphene particles in the adhesive can quickly couple to microwave (MW) radiation via non-contact methods and increase the adhesive temperature to above the required processing temperatures. The adhesive melts and flows over the adherends and upon cooling forms a structural adhesive bond. Furthermore, the process can be used to disassemble the adhesive joint if repair or reworking is required. The dissimilar material joints in this study include fiber reinforced polymer composites (FRP) made of glass and carbon fibers being joined with metals such as advanced high strength steel (AHSS) and aluminum (Al). The global objectives of the proposed work were achieved through: a) processing, material development and optimization of the active adhesive, b) lab-scale evaluation and detailed material characterization and, c) design, testing and applications. An integrated experimental and numerical approach that used novel non-destructive evaluation techniques to validate the simulations were used. Such experimentally validated simulations could be used to predict designs beyond the experimental matrix. Overall, this project showed the feasibility and robustness of ‘active’, ‘reversible’ thermoplastic adhesives and their use in large-scale multi-material joints.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Small rocket research and technology

Small chemical rockets are used on nearly all space missions. The small rocket program provides propulsion technology for civil and government space systems. Small rocket concepts are developed for systems which encompass reaction control for launch and orbit transfer systems, as well as on-board propulsion for large space systems and earth orbit and planetary spacecraft. Major roles for on-board propulsion include apogee kick, delta-V, de-orbit, drag makeup, final insertions, north-south stationkeeping, orbit change/trim, perigee kick, and reboost. The program encompasses efforts on earth-storable, space storable, and cryogenic propellants. The earth-storable propellants include nitrogen tetroxide (NTO) as an oxidizer with monomethylhydrazine (MMH) or anhydrous hydrazine (AH) as fuels. The space storable propellants include liquid oxygen (LOX) as an oxidizer with hydrazine or hydrocarbons such as liquid methane, ethane, and ethanol as fuels. Cryogenic propellants are LOX or gaseous oxygen (GOX) as oxidizers and liquid or gaseous hydrogen as fuels. Improved performance and lifetime for small chemical rockets are sought through the development of new predictive tools to understand the combustion and flow physics, the introduction of high temperature materials to eliminate fuel film cooling and its associated combustion inefficiency, and improved component designs to optimize performance. Improved predictive technology is sought through the comparison of both local and global predictions with experimental data. Results indicate that modeling of the injector and combustion process in small rockets needs improvement. High temperature materials require the development of fabrication processes, a durability data base in both laboratory and rocket environments, and basic engineering property data such as strength, creep, fatigue, and work hardening properties at both room and elevated temperature. Promising materials under development include iridium-coated rhenium and a ceramic composite of mixed hafnium carbide and tantalum carbide reinforced with graphite fibers.

Schneider, Steven↗
NASA NTRS1993

Control of nonlinear systems represented in quasilinear form

Methods to synthesize controllers for nonlinear systems are developed by exploiting the fact that under mild differentiability conditions, systems of the form: x-dot = f(x) + G(x)u can be represented in quasilinear form, viz: x-dot = A(x)x + B(x)u. Two classes of control methods are investigated. The first is zero-look-ahead control, where the control input depends only on the current values of A(x) and B(x). For this case the control input is computed by continuously solving a matrix Riccati equation as the system progresses along a trajectory. The second is controllers with look-ahead, where the control input depends on the future behavior of A(x) and B(x). These controllers use the similarity between quasilinear systems and linear time varying systems to find approximate solutions to optimal control type problems. The methods that are developed are not guaranteed to be globally stable. However in simulation studies they were found to be useful alternatives for synthesizing control laws for a general class of nonlinear systems.

Coetsee, Josef A.↗
NASA NTRS1996

Wideband Interferometric Sensing and Imaging Polarimetry

Wideband Interferometric Sensing and Imaging Polarimetry (WISIP) has become an important, indispensible tool in wide area military surveillance and global environmental monitoring of the terrestrial and planetary covers. It enables dynamic, real time optimal feature extraction of significant characteristics of desirable targets and/or target sections with simultaneous suppression of undesirable background clutter and propagation path speckle at hitherto unknown clarity and never before achieved quality. WISIP may be adopted to the detection, recognition, and identification (DRI) of any stationary, moving or vibrating targets or distributed scatterer segments versus arbitrary stationary, dynamical changing and/or moving geo-physical/ecological environments, provided the instantaneous 2x2 phasor and 4x4 power density matrices for forward propagation/backward scattering, respectively, can be measured with sufficient accuracy. For example, the DRI of stealthy, dynamically moving inhomogeneous volumetric scatter environments such as precipitation scatter, the ocean/sea/lake surface boundary layers, the littoral coastal surf zones, pack ice and snow or vegetative canopies, dry sands and soils, etc. can now be successfully realized. A comprehensive overview is presented on how these modern high resolution/precision, complete polarimetric co-registered signature sensing and imaging techniques, complemented by full integration of novel navigational electronic tools, such as DGPS, will advance electromagnetic vector wave sensing and imaging towards the limits of physical realization. Various examples utilizing the most recent image data take sets of airborne, space shuttle, and satellite imaging systems demonstrate the utility of WISIP.

Verdi, James Salvatore↗
DOE OSTI2023

Global-Local Policy Search and its Application in Grid-Interactive Building Control

As the buildings sector represents over 70% of the total U.S. electricity consumption, it offers a great amount of untapped demand-side resources to tackle many critical grid-side problems and improve the overall energy system's efficiency. To help make buildings grid-interactive, this paper proposes a global-local policy search method to train a reinforcement learning (RL) based controller which optimizes building operation during both normal hours and demand response (DR) events. Experiments on a simulated five-zone commercial building demonstrate that by adding a local fine-tuning stage to the evolution strategy policy training process, the control costs can be further reduced by 7.55% in unseen testing scenarios. Baseline comparison also indicates that the learned RL controller outperforms a pragmatic linear model predictive controller (MPC), while not requiring intensive online computation.

demand response↗
DOE OSTI2024

Neural Networks to Find the Optimal Forcing for Offsetting the Anthropogenic Climate Change Effects

Abstract Of great relevance to climate engineering is the systematic relationship between the radiative forcing to the climate system and the response of the system, a relationship often represented by the linear response function (LRF) of the system. However, estimating the LRF often becomes an ill-posed inverse problem due to high-dimensionality and nonunique relationships between the forcing and response. Recent advances in machine learning make it possible to address the ill-posed inverse problem through regularization and sparse system fitting. Here, we develop a convolutional neural network (CNN) for regularized inversion. The CNN is trained using the surface temperature responses from a set of Green’s function perturbation experiments as imagery input data together with data sample densification. The resulting CNN model can infer the forcing pattern responsible for the temperature response from out-of-sample forcing scenarios. This promising proof of concept suggests a possible strategy for estimating the optimal forcing to negate certain undesirable effects of climate change. The limited success of this effort underscores the challenges of solving an inverse problem for a climate system with inherent nonlinearity. Significance Statement Predicting the climate response for a given climate forcing is a direct problem, while inferring the forcing for a given desired climate response is often an inverse, ill-posed, problem, posing a new challenge to the climate community. This study makes the first attempt to infer the radiative forcing for a given target pattern of global surface temperature response using a deep learning approach. The resulting deeply trained convolutional neural network inversion model shows promise in capturing the forcing pattern corresponding to a given surface temperature response, with a significant implication on the design of an optimal solar radiation management strategy for curbing global warming. This study also highlights the technical challenges that future research should prioritize in seeking feasible solutions to the inverse climate problem.

Ren, Huiying↗
DOE OSTI2022

Dissipation and Bathymetric Sensitivities in an Unstructured Mesh Global Tidal Model

Abstract The mechanisms and geographic distribution of global tidal dissipation in barotropic tidal models are examined using a high resolution unstructured mesh finite element model. Mesh resolution varies between 2 and 25 km and is especially focused on inner shelves and steep bathymetric gradients. Tidal response sensitivities to bathymetric changes are examined to put into context response sensitivities to frictional processes. We confirm that the Ronne Ice Shelf dramatically affects Atlantic tides but also find that bathymetry in the Hudson Bay system is a critical control. We follow a sequential frictional parameter optimization process and use TPXO9 data‐assimilated tidal elevations as a reference solution. From simulated velocities and depths, dissipation within the global model is estimated and allows us to pinpoint dissipation at high resolution. Boundary layer dissipation is extremely focused with 1.4% of the ocean accounting for 90% of the total. Internal tide friction is much more distributed with 16.7% of the ocean accounting for 90% of the total. Often highly regional dissipation can impact basin‐scale and even ocean wide tides. Optimized boundary layer friction parameters correlate very well with the physical characteristics of the locality with high friction factors associated with energetic tidal regions, deep ocean island chains, and ice covered areas. Global complex M 2 tide errors are 1.94 cm in deep waters. Total global boundary layer and internal tide dissipation are estimated, respectively, at 1.83 and 1.49 TW. This continues the trend in the literature toward attributing more dissipation to internal tides.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1990

Optimization of the effective GPS data rate

Ohio University's Avionics Engineering Center is performing research directed towards the integration of the NAVSTAR Global Positioning System (GPS) and the Inertial Navigation System (INS) for attitude and heading determination. The integration of GPS/INS offers synergistic benefits. INS gyro drift error can be compensated by the long-term stability of GPS by means of an in-flight data monitoring algorithm. Using GPS data as a reference is more advantageous than implementing an additional INS since GPS offers a dissimilar redundancy to the attitude and heading determination configuration. In converse, the short-term stability of the INS can be used to correct or substitute for faulty GPS data due to tracking loop phase lag or data gaps because of satellite shielding. The optimization of the effective GPS data rate is essential for the proper execution of an integrated GPS/INS in-flight algorithm. GPS attitude and heading information must be consistently available during INS outages. Present research efforts involve the development of an in-flight algorithm that maximizes the potential of integrated GPS/INS. This algorithm determines the acceptable limits of phase lag that the GPS tracking loop introduces to the flight control system (FCS) during the transmission of information. Once these calculated limits are exceeded, INS data are used to insure the continuous availability of attitude and heading information to the flight control system.

Mcintyre, David S.↗
NASA NTRS2026

Incremental Learning for Passive Microwave Precipitation Retrievals using Advanced Technology Microwave Sounder

Spaceborne passive microwave (PMW) radiometry is central to global precipitation monitoring, yet retrieval uncertainties remain substantial, particularly for cross-track sounders whose variable footprints and channel configurations are optimized for atmospheric temperature and moisture profiling rather than precipitation. Consequently, existing operational products often exhibit angular-dependent biases, limited effective swath utilization, unrealistic rainfall probability distributions, and systematic misclassification of precipitation phase. These limitations are further compounded by the scarcity of globally accurate and representative precipitation observations, as training data from the Dual-frequency Precipitation Radar (DPR) and the Cloud Profiling Radar (CPR) are spatially sparse, lack uniform global coverage, and exhibit heterogeneous error characteristics across precipitation regimes. To address these challenges, this study presents a supervised retrieval algorithm that incrementally trains an ensemble of extreme gradient-boosted decision trees by augmenting base learners with pre-training on reanalysis data and post-training on coincident DPR and CPR observations matched with the Advanced Technology Microwave Sounder (ATMS). By transferring prior information from reanalysis to posterior constraints from radar observations and adopting a sequential detection–estimation strategy for precipitation phase and rate retrieval, the proposed approach yields retrievals across the full ATMS swath that are largely free from persistent deficiencies in current Global Precipitation Measurement (GPM) passive microwave operational products. In particular, the method resolves bimodal artifacts in rainfall retrievals and mitigates systematic high-latitude snowfall biases, including overestimation across the Arctic and underestimation across the Antarctic. Validation against independent Multi-Radar Multi-Sensor (MRMS) data over the Contiguous United States (CONUS) further demonstrates improved performance in precipitation phase detection and rate estimation relative to both reanalysis and current GPM PMW products.

Mahyar Garshasbi↗
DOE OSTI2024

Enhancing the Functionality of a Hollow Scaffold Solid State Bioreactor via Computer Aided Design Optimization

The concern over greenhouse gases, methane (CH 4 ) and carbon dioxide (CO 2 ), is increasing rapidly. There have been strides to find solutions to this global issue but there is not a clear path to a successful end goal. The concentration of CH 4 and CO 2 in the atmosphere has increased significantly over the last 60 years, methane is a great source of concern due to its ability to trap a high amount of heat in the atmosphere. These greenhouse gases contribute to global warming which has caused changes in the environment, including the melting of ice caps, and altered weather patterns. Solutions for these pressing challenges have led to different avenues of methane mitigation one of which is the development of solid-state bioreactors. These reactors harness the power of biological species that have evolved to use methane as an energy source. The development and optimization of Hollow Scaffold Solid State Bioreactors (HS-SSBR) has become readily available due to the advancements in additive manufacturing technology and accessibility of computer aided design (CAD) software. With laboratory scale experiments, time and effort are of great importance. Enhancing the design of the HS-SSBR to create a more user-friendly interface, but also increase the functionality of the reactor. The reactor's design improvements focus on better dispersion of methane and circulation of media.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Data-Driven Discovery of Linear Molecular Probes with Optimal Selective Affinity for PFAS in Water

Approaches to tackle the wide and growing variety of highly persistent per- and polyfluoroalkyl substances (PFAS) are of pressing global need because of their detrimental human health effects, such as cancer, birth defects, and hormone imbalance. Sensitive, selective, and easy-to-use real-time sensors to monitor and detect PFAS and sorbents to extract them are critical to meeting government-mandated environmental concentrations. In this work, we combine all-atom molecular dynamics simulations, enhanced sampling, deep representational learning, and Bayesian optimization to perform high-throughput virtual screening for highly sensitive and selective molecular probes. Our molecular design space consists of 3850 linear hydrocarbon chains with varying degrees of halogenation with and without amine- and phosphine-based headgroups. By employing a data-driven search process, we efficiently explore the molecular design space to optimize the sensitivity to perfluorooctanesulfonic acid (PFOS) as a prototypical PFAS analyte and selectivity relative to a sodium dodecyl sulfate (SDS) interferent. We calculate 504 Gibbs free energies of probe-analyte and probe-interferent interactions and identify probes with PFOS association free energies of up to (-ΔG PFOS ) = 9.8 ± 0.2 kJ/mol and selectivities relative to SDS of (-ΔΔG PFOS–SDS ) = 3.1 ± 1.5 kJ/mol. A C 11 Br 23 P(CH 3 ) 2 probe containing 11 backbone brominated carbons and a tertiary phosphine headgroup possesses the most sensitive binding constant to PFOS within the defined search space of K b PFOS = 177.4 ± 12.7, and a semibrominated probe C 5 H 11 C 7 Br 14 N(CH 3 ) 2 containing 12 backbone carbons and a tertiary amine headgroup possesses the highest selectivity relative to SDS of K b PFOS /K b SDS = 4.6 ± 1.7. A retrospective analysis of our data to extract interpretable design rules reveals that the sensitivity of linear hydrogenated probes increases by approximately 1 kJ/mol per C–C bond. The addition or removal of halogen atoms and amine or phosphine headgroups produces nonmonotonic changes in both sensitivity and selectivity with changes to the sensitivity of up to 2.5 kJ/mol. Finally, this work places empirical limitations on the performance of a wide range of linear probes for PFOS detection and offers a generic strategy for high-throughput computational screening to promote selective and sensitive binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Incorporating JULES into NASA's Land Information System (LIS) and Investigations of Land-Atmosphere Coupling

NASA's Land Information System (LIS; lis.gsfc.nasa.gov) is a flexible land surface modeling and data assimilation framework developed over the past decade with the goal of integrating satellite- and ground-based observational data products and advanced land surface modeling techniques to produce optimal fields of land surface states and fluxes. LIS features a high performance and flexible design, and operates on an ensemble of land surface models for extension over user-specified regional or global domains. The extensible interfaces of LIS allow the incorporation of new domains, land surface models (LSMs), land surface parameters, meteorological inputs, data assimilation and optimization algorithms. In addition, LIS has also been demonstrated for parameter estimation and uncertainty estimation, and has been coupled to the Weather Research and Forecasting (WRF) mesoscale model. A visiting fellowship is currently underway to implement JULES into LIS and to undertake some fundamental science on the feedbacks between the land surface and the atmosphere. An overview of the LIS system, features, and sample results will be presented in an effort to engage the community in the potential advantages of LIS-JULES for a range of applications. Ongoing efforts to develop a framework for diagnosing land-atmosphere coupling will also be presented using the suite of LSM and PBL schemes available in LIS and WRF along with observations from the U. S .. Southern Great Plains. This methodology provides a potential pathway to study factors controlling local land-atmosphere coupling (LoCo) using the LIS-WRF system, which will serve as a testbed for future experiments to evaluate coupling diagnostics within the community.

Santanello, Joseph↗