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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Interconnected Nanoporous Polysulfone by the Self-Assembly of Randomly Linked Copolymer Networks and Linear Multiblocks

Porous materials have attracted considerable attention due to their versatile applications, especially in water purification. Interconnected nanoporous structures are distinguished by their high degree of porosity and resistance to clogging, as well as their insensitivity to nanostructural orientation. Previous works on randomly linked copolymer systems have shown that they can effectively produce disordered cocontinuous nanostructures, which upon removal of one component yield interconnected nanoporous materials. However, the cocontinuous nanomaterials previously developed using polystyrene (PS) and poly(d,l-lactic acid) (PLA) strands, and the resulting interconnected nanoporous PS monoliths, were far too brittle to enable practical use as membranes. Here, we study the self-assembly of randomly linked copolymer networks prepared using blocks of the engineering polymer polysulfone (PSU). A wide cocontinuous regime (spanning 40 wt %) was found for randomly end-linked copolymer networks (RECNs) constructed from PSU and PLA strands, via a combination of mechanical testing, gravimetry, small-angle X-ray scattering, and scanning electron microscopy. The PSU/PLA cocontinuous nanomaterial with symmetric composition showed 2.4 times higher Young’s modulus and ~100 times greater toughness than the corresponding PS/PLA sample. The interconnected nanoporous PSU fabricated after etching of PLA even exhibited 1.6 times greater toughness than PS/PLA prior to PLA removal. To facilitate the production of thin films of cocontinuous nanomaterials, we applied solution-processable randomly linked linear PSU/PLA multiblock polymers onto ultrafiltration membranes. Here, the interconnected nanoporous PSU thin film generated by etching PLA was found to effectively reject 50 nm diameter particles without significantly compromising permeability. This discovery presents a valuable addition to the existing techniques used to fabricate PSU membranes. In contrast to traditional methods, which are sensitive to processing conditions, produce a wide range of pore sizes, and offer limited adjustability of pore size, the current technique is anticipated to enable interconnected PSU membranes with more uniform and tailorable porosity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Assessing the design of integrated methane sensing networks

Abstract While methane is the second largest contributor to global warming after carbon dioxide, it has a larger warming effect over a much shorter lifetime. Despite accelerated technological efforts to radically reduce global carbon dioxide emissions, rapid reductions in methane emissions are needed to limit near-term warming. Being primarily emitted as a byproduct from agricultural activities and energy extraction, methane is currently monitored via bottom–up (i.e. activity level) or top–down (via airborne or satellite retrievals) approaches. However, significant methane leaks remain undetected and emission rates are challenging to characterize with current monitoring frameworks. In this paper, we study the design of a layered monitoring approach that combines bottom–up and top–down approaches as an integrated sensing network. By recognizing that varying meteorological conditions and emission rates impact the efficacy of bottom–up monitoring, we develop a probabilistic approach to optimal sensor placement in its bottom–up network. Subsequently, we derive an inverse Bayesian framework to quantify the improvement that a design-optimized integrated framework has on emission-rate quantifications and their uncertainties. We find that under realistic meteorological conditions, the overall error in estimating the true emission rates is approximately 1.3 times higher, with their uncertainties being approximately 2.4 times higher, when using a randomized network over an optimized network, highlighting the importance of optimizing the design of integrated methane sensing networks. Further, we find that optimized networks can improve scenario coverage fractions by more than a factor of 2 over experimentally-studied networks, and identify a budget threshold beyond which the rate of optimized-network coverage improvement exhibits diminishing returns, suggesting that strategic sensor placement is also crucial for maximizing network efficiency.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Gap-filling eddy covariance methane fluxes: Comparison of machine learning model predictions and uncertainties at FLUXNET-CH4 wetlands

Time series of methane fluxes measured by eddy-covariance require gap-filling to estimate annual emissions. Gap-filling methane fluxes is challenging because of high variability and complex responses to multiple drivers. To date, there is no widely established gap-filling standard for methane, with regards both to the best model algorithms and predictors. In this study, we address the need for standardization by synthesizing results of gap-filling methods applied at 17 wetland sites spanning boreal to tropical regions including all major wetlands classes and two rice paddies. We introduce new procedures for: 1) creating realistic artificial gap scenarios, 2) training and evaluating gap-filling models without overstating performance, and 3) predicting half-hourly methane fluxes and annual emissions with robust uncertainty estimates. We tested a conventional method (marginal distribution sampling) and four machine learning algorithms - penalized linear regression, artificial neural networks, random forests, and boosted decision trees - and four predictor sets, including temporal, meteorological, ecosystem carbon and energy flux, and soil predictors. We find that the conventional method can achieve similar median performance to the machine learning models but is worse than the best machine learning models and relatively insensitive to predictor choices. Of the machine learning models, decision tree algorithms performed the best in cross-validation experiments, even with a baseline predictor set, and artificial neural networks showed comparable performance when using all predictors. Soil temperature was frequently the most important predictor whilst water table depth was important at sites with substantial water table fluctuations, highlighting the value of data on soil conditions. Raw gap-filling uncertainties from the machine learning models were underestimated and we propose a method to calibrate uncertainties to observations. Finally, we gap-fill and provide summary evaluation metrics for all 81 sites in the FLUXNET-CH4 community dataset and publicly release the python code for model development, evaluation, and uncertainty estimation.

42 ENGINEERING↗
DOE OSTI2020

Enhanced detection of volatile organic compounds (VOCs) by caffeine modified carbon nanotube junctions

Detection of vapor phase analytes and gas molecules is primarily essential for numerous applications including medical diagnostic, environmental monitoring, chemical threat detection, food quality control, and chemical warfare agents. Here, we developed Caffeine functionalized carbon nanotubes (CNTs) random network based vapor quantum resistive sensors (vQRSs) for volatile organic compounds (VOCs) detection. The localized transmission electron microscopy (TEM) image and energy dispersive X-ray spectroscopy (EDS) confirm migration of caffeine to CNT–CNT junction (CNTj). We have recorded more than one order of magnitude higher sensitivity and unique selectivity towards selective VOCs (e.g., acetone, toluene, ethanol, methanol, etc.) with short response time (few seconds) for caffeine modified CNT junction (Caf-CNTj) vQRSs. Molecular dynamics (MD) calculations suggest that the sensitivity of the sensor is diffusion limited, with an advective contribution for ethanol. Furthermore, the designed Caf-CNTj sensors can potentially be important candidate to be a part of electronic nose used for various application such as breath analysis and food quality monitoring.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microbial Communities Associated with Methylmercury Degradation in Paddy Soils

Bioaccumulation of the neurotoxin methylmercury (MeHg) in rice has raised worldwide concerns because of its risks to human health. Certain microorganisms are able to degrade MeHg in pure cultures, but the roles and diversities of the microbial communities in MeHg degradation in rice paddy soils are unknown. Using a series of microcosms, we investigated MeHg degradation in paddy soils from Hunan, Guizhou, and Hubei provinces, representing three major rice production regions in China, and further characterized one of the soils from the Hunan Province for microbial communities associated with MeHg degradation. Microbial demethylation was observed in all three soils, demonstrated by significantly more MeHg degraded in the unsterilized soils than in the sterilized controls. More demethylation occurred in water-saturated soils than in unsaturated soils, but the addition of molybdate and bromoethanesulfonic acid as the respective inhibitors of sulfate reducing bacteria and methanogens showed insignificant effects on MeHg degradation. However, the addition of Cu enhanced MeHg degradation and the enrichment of Xanthomonadaceae in the unsaturated soil. 16S rRNA Illumina sequencing and metatranscriptomic analyses of the Hunan soil consistently revealed that Catenulisporaceae, Frankiaceae, Mycobacteriaceae, and Thermomonosporaceae were among the most likely microbial taxa in influencing MeHg degradation in the paddy soil, and they were confirmed by combined analyses of the co-occurrence network, random forest modeling, and linear discriminant analysis of the effect size. Furthermore, our results shed additional light onto the roles of microbial communities in MeHg degradation in paddy soils and its subsequent bioaccumulation in rice grains.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Revisiting Lebedev’s one-century old experiment

One hundred years ago, world-famous scientist A. A. Lebedev performed a set of classical measurements on annealed optic crown glasses. He found that these glasses exhibited characteristic endothermic effects in a particular temperature range. To explain these phenomena, Lebedev proposed a hypothesis that the glasses contain tiny quartz crystals. This initial hypothesis was quickly disapproved, and the origin of the endothermic effect of glasses remains an unsolved puzzle. This work uses recently proposed nanoflake model of silica glass structure to explain the endothermic effect of various glasses. The new model differs from the popular continuous random network theory in that it emphasizes the medium-range ordering structure of glasses. According to the nanoflake based theory, the endothermic effect of glasses is caused by the transition from ordered one-dimensional structures into disordered structure in glasses. The new theory also predicts that the temperature range of the endothermic effect is dependent on both glass composition and cooling rates during glass formation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structural and mechanical properties of monolayer amorphous carbon and boron nitride

Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and monolayer amorphous boron nitride (maBN) with different DOD. The pertinent structures are obtained by kinetic-Monte-Carlo (kMC) simulations using machine-learning potentials (MLP) with density-functional-theory (DFT)-level accuracy. An intuitive order parameter, namely the areal fraction F x occupied by crystallites within the continuous random network, is proposed to describe the DOD. We find that F x captures the essence of the DOD: Samples with the same F x but different sizes and arrangements of crystallites, obtained using two distinct kMC procedures, have virtually identical radial distributions functions as well as bond-length and bond-angle distributions. Furthermore, by simulating the fracture process with molecular dynamics, we found that the mechanical responses of MAC and maBN before fracture are mainly determined by F x and are insensitive to the sizes and specific arrangements and to some extent the numbers and area distributions of the crystallites. The behavior of cracks in the two materials is analyzed and found to mainly propagate in meandering paths in the CRN region and to be influenced by crystallites in distinct ways that toughen the material. Furthermore, the present results reveal the relation between structure and mechanical properties in amorphous monolayers and may provide a universal toughening strategy for 2D materials.

2-dimensional systems↗
DOE OSTI2023

Autonomous hydrogel locomotion regulated by light and electric fields

Autonomous robotic functions in materials beyond simple stimulus-response actuation require the development of functional soft matter that can complete well-organized tasks without step-by-step control. We report the design of photo- and electroactivated hydrogels that can capture and deliver cargo, avoid obstacles, and return without external, stepwise control. By incorporating two spiropyran monomers with different chemical substituents in the hydrogel, we created chemically random networks that enabled photoregulated charge reversal and autonomous behaviors under a constant electric field. In addition, using perturbations in the electric field induced by a dielectric inhomogeneity, the hydrogel could be attracted to high dielectric constant materials and autonomously bypasses the low dielectric constant materials under the guidance of the electric field vector. The photo- and electroactive hydrogels investigated here can autonomously perform tasks using constant external stimuli, an encouraging observation for the potential development of molecularly designed intelligent robotic materials.

42 ENGINEERING↗
DOE OSTI2021

"Spectrally gapped" random walks on networks: a Mean First Passage Time formula

We derive an approximate but explicit formula for the Mean First Passage Time of a random walker between a source and a target node of a directed and weighted network. The formula does not require any matrix inversion, and it takes as only input the transition probabilities into the target node. It is derived from the calculation of the average resolvent of a deformed ensemble of random sub-stochastic matrices H=\langle H\rangle +\delta H H = ⟨ H ⟩ + δ H , with \langle H\rangle ⟨ H ⟩ rank- 1 1 and non-negative. The accuracy of the formula depends on the spectral gap of the reduced transition matrix, and it is tested numerically on several instances of (weighted) networks away from the high sparsity regime, with an excellent agreement.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Advancements on Multi-Fidelity Random Fourier Neural Networks: Application to Hurricane Modeling for Wind Energy

Multi-fidelity approaches are emerging as effective strategies in computational science to handle otherwise intractable tasks like Uncertainty Quantification (UQ), training of Machine Learning (ML) models, and optimization, for expensive high-fidelity applications in which the amount of available simulations or data is limited. The main idea is simple: large datasets generated for low-fidelity approximations of the problem at hand are fused with a much sparser dataset for the target (high-fidelity) system. In this paper, we build on our recent success in designing random Fourier Neural Networks (rFNNs) [1] to target problems arising in wind energy applications and in particular problems of interest for hurricane modeling. In this context, data for the high-fidelity models are limited and lower fidelity alternatives are needed. In this work, we introduce a novel multi-fidelity training approach for our rFNNs and demonstrate its use on a simple verification problem and on a hurricane modeling problem in which high-fidelity data are generated via Large-Eddy Simulations (LES), while low-fidelity data are given by a mesoscale model. Initial results demonstrate how the multi-fidelity training approach can improve the quality of the resulting surrogate.

Fourier Neural Networks↗
DOE OSTI2022

Differentially Private Synthesis and Sharing of Network Data Via Bayesian Exponential Random Graph Models

Abstract Network data often contain sensitive relational information. One approach to protecting sensitive information while offering flexibility for network analysis is to share synthesized networks based on the information in originally observed networks. We employ differential privacy (DP) and exponential random graph models (ERGMs) and propose the DP-ERGM method to synthesize network data. We apply DP-ERGM to two real-world networks. We then compare the utility of synthesized networks generated by DP-ERGM, the DyadWise Randomized Response (DWRR) approach, and the Synthesis through Conditional distribution of Edge given nodal Attribute (SCEA) approach. In general, the results suggest that DP-ERGM preserves the original information significantly better than two other approaches in network structural statistics and inference for ERGMs and latent space models. Furthermore, DP-ERGM satisfies node DP through modeling the global network structure with ERGM, a stronger notion of privacy than the edge DP under which DWRR and SCEA operate.

graph synthesis↗
DOE OSTI2022

Holevo information and ensemble theory of gravity

Holevo information is an upper bound for the accessible classical information of an ensemble of quantum states. In this work, we use Holevo information to investigate the ensemble theory interpretation of quantum gravity. We study the Holevo information in random tensor network states, where the random parameters are the random tensors at each vertex. Based on the results in random tensor network models, we propose a conjecture on the holographic bulk formula of the Holevo information in the gravity case. As concrete examples of holographic systems, we compute the Holevo information in the ensemble of thermal states and thermo-field double states in the Sachdev-Ye-Kitaev model. The results are consistent with our conjecture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Emulating aerosol optics with randomly generated neural networks

Abstract. Atmospheric aerosols have a substantial impact on climate and remain one of the largest sources of uncertainty in climate prediction. Accurate representation of their direct radiative effects is a crucial component of modern climate models. However, direct computation of the radiative properties of aerosol populations is far too computationally expensive to perform in a climate model, so optical properties are typically approximated using a parameterization. This work develops artificial neural networks (ANNs) capable of replacing the current aerosol optics parameterization used in the Energy Exascale Earth System Model (E3SM). A large training dataset is generated by using Mie code to directly compute the optical properties of a range of atmospheric aerosol populations given a large variety of particle sizes, wavelengths, and refractive indices. Optimal neural architectures for shortwave and longwave bands are identified by evaluating ANNs with randomly generated wirings. Randomly generated deep ANNs are able to outperform conventional multilayer-perceptron-style architectures with comparable parameter counts. Finally, the ANN-based parameterization produces significantly more accurate bulk aerosol optical properties than the current parameterization when compared with direct Mie calculations using mean absolute error. The success of this approach makes possible the future inclusion of much more sophisticated representations of aerosol optics in climate models that cannot be captured by extension of the existing parameterization scheme and also demonstrates the potential of random-wiring-based neural architecture search in future applications in the Earth sciences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Constrained Deep Reinforcement Learning for Energy Sustainable Multi-UAV Based Random Access IoT Networks With NOMA

In this paper, we apply the Non-Orthogonal Multiple Access (NOMA) technique to improve the massive channel access of a wireless IoT network where solar-powered Unmanned Aerial Vehicles (UAVs) relay data from IoT devices to remote servers. Specifically, IoT devices contend for accessing the shared wireless channel using an adaptive p-persistent slotted Aloha protocol; and the solar-powered UAVs adopt Successive Interference Cancellation (SIC) to decode multiple received data from IoT devices to improve access efficiency. To enable an energy-sustainable capacity-optimal network, we study the joint problem of dynamic multi-UAV altitude control and multi-cell wireless channel access management of IoT devices as a stochastic control problem with multiple energy constraints. We first formulate this problem as a Constrained Markov Decision Process (CMDP), and propose an online model-free Constrained Deep Reinforcement Learning (CDRL) algorithm based on Lagrangian primal-dual policy optimization to solve the CMDP. Extensive simulations demonstrate that our proposed algorithm learns a cooperative policy in which the altitude of UAVs and channel access probability of IoT devices are dynamically controlled to attain the maximal long-term network capacity while ensuring energy sustainability of UAVs, outperforming baseline schemes. The proposed CDRL agent can be trained on a small network, yet the learned policy can efficiently manage networks with a massive number of IoT devices and varying initial states, which can amortize the cost of training the CDRL agent.

42 ENGINEERING↗