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At least 73 records · Page 4

Real-time Intrusion Detection for High-bandwidth Research Networks using Unsupervised Deep Learning

Nowadays, data generated by large-scale scientific experiments are on the scale of petabytes per month. These data are transferred through dedicated high-bandwidth networks across distributed collaboration sites for processing, storage, and analysis. Like general purpose networks, research networks experience attacks. However, monitoring traffic in such high-bandwidth network environments is challenging with conventional deep packet inspection (DPI)- based network intrusion detection systems (NIDS). Recently, machine learning (ML) algorithms have shown potential in detecting anomalous patterns with better generalizability and faster speed. Compared to the general purpose networks, traffic movement in research network is less volatile and more likely to benefit from the ML-based anomaly analysis. We present ThunderSecure, an efficient AI-powered system for detecting anomalies in 100G research networks. ThunderSecure implements a high-throughput packet processing infrastructure using multi-cores and GPUs. It takes time-series statistics from a variety of network measurements and uses 2D Convolutional Neural Network (CNN) to explore both spatial and temporal dependencies in network data stream. Patterns of science data traffic are learned with a one-class neural network, which blends an Adversarial Autoencoder (AAE) with Gaussian mixture density estimation. Testing traffic flows exhibiting significant deviations from the learned baseline of normality are marked as anomalies. We trained ThunderSecure on hundreds of billions of science data packets recorded from a 100G research network at Fermi National Accelerator Laboratory. The detection performance was evaluated on traffic captured from the same research network days and weeks after the training with different types of attack flows injected. To the best of our knowledge, this is the first ML work in the area of network anomaly detection that has been validated on such extreme scale datasets. Results show that ThunderSecure can recognize science data traffic that are captured long after the training and make nearly certain detection on those with anomalous flows injected, even in the case when the anomaly-to-normal mixing ratio is 0.1%.

Gong, Qian↗

Source characterization of volatile organic compounds at Carlsbad Caverns National Park

Carlsbad Caverns National Park (CAVE), located in southeastern New Mexico, experiences elevated ground-level ozone (O 3 ) exceeding the National Ambient Air Quality Standard (NAAQS) of 70 ppbv. It is situated adjacent to the Permian Basin, one of the largest oil and gas (O&G) producing regions in the US. In 2019, the Carlsbad Caverns Air Quality Study (CarCavAQS) was conducted to examine impacts of different sources on ozone precursors, including nitrogen oxides (NO x ) and volatile organic compounds (VOCs). Here, we use positive matrix factorization (PMF) analysis of speciated VOCs to characterize VOC sources at CAVE during the study. Seven factors were identified. Three factors composed largely of alkanes and aromatics with different lifetimes were attributed to O&G development and production activities. VOCs in these factors were typical of those emitted by O&G operations. Associated residence time analyses (RTA) indicated their contributions increased in the park during periods of transport from the Permian Basin. These O&G factors were the largest contributor to VOC reactivity with hydroxyl radicals (62%). Two PMF factors were rich in photochemically generated secondary VOCs; one factor contained species with shorter atmospheric lifetimes and one with species with longer lifetimes. RTA of the secondary factors suggested impacts of O&G emissions from regions farther upwind, such as Eagle Ford Shale and Barnett Shale formations. The last two factors were attributed to alkenes likely emitted from vehicles or other combustion sources in the Permian Basin and regional background VOCs, respectively. Implications: Carlsbad Caverns National Park experiences ground-level ozone exceeding the National Ambient Air Quality Standard. Volatile organic compounds are critical precursors to ozone formation. Measurements in the Park identify oil and gas production and development activities as the major contributors to volatile organic compounds. Emissions from the adjacent Permian Basin contributed to increases in primary species that enhanced local ozone formation. Observations of photochemically generated compounds indicate that ozone was also transported from shale formations and basins farther upwind. Therefore, emission reductions of volatile organic compounds from oil and gas activities are important for mitigating elevated O 3 in the region.

54 ENVIRONMENTAL SCIENCES↗

Low Temperature Sequential Melting and Anion Retention in Simplified Low Activity Waste

This study seeks to understand the low temperature reactions of the salt phase that occur during the vitrification of Hanford Low Activity Waste (LAW). Salts (such as nitrates, sulfates, carbonates, halides, etc.) play a key role in these low temperature reactions as they sequentially melt, decompose, and volatilize during batch-to-glass conversion. To further understand these complex processes, simplified LAW melts containing oxyanion salts (sodium salts of carbonate, sulfate, and/or nitrate) and early melting glass formers (boric acid) have been evaluated using thermal analysis, infrared absorption spectroscopy, and X-ray diffraction. Results from this study indicate that the volatilization behavior of particular salts is influenced by the presence or absence of other salts. Here, NaNO 3 volatilization is decreased by the presence of Na 2 SO 4 . The addition of either Na 2 SO 4 or NaNO 3 to the system may enhance the volatilization of Na 2 CO 3 . In all cases, Na 2 SO 4 was retained after melting and was often found to be in two different crystalline phases upon quenching.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

High pressure, high flow rate batch mixing apparatus for high throughput experiments

An automated, high pressure, high flow rate batch mixing apparatus has been designed and constructed for rapid, stable, and repeatable mixing of multiple gases and vapors. The apparatus operates as an intermittent batch mixer with cycles of topping off fresh mixture to maintain pressure in an accumulator tank until consumed in an experimental apparatus. At high duty cycles, the apparatus can also function at steady state. This style of mixing is suitable for experiments such as high repetition rate shock tubes and other devices with intermittent flow demands. It is compact and portable, facilitating use in locations such as synchrotron light sources. The entire apparatus is heated to permit the mixing of vapors from species with low volatilities. The apparatus is fully automated and runs for extended periods with the only intervention being to refresh reagent supplies. Here, the accuracy and repeatability of the apparatus were verified by periodic gas sampling and analysis with gas chromatography. Multi-component mixtures spanning a wide range of complexity, dilution, and volatility of constituents have been prepared. The compositions of the majority of the mixture were found to be stable over several filling cycles, repeatable, and with the proper calibration of set-point conditions, accurate. Challenges were encountered preparing a mixture from multi-component liquids, and potential solutions are discussed.

47 OTHER INSTRUMENTATION↗

A dynamic price model based on supply and demand with application to techno-economic assessments of rare earth element recovery technologies

Rare Earth Elements (REEs) are essential for sustainable energy technologies. Techno-economic Assessments (TEAs) have been conducted to evaluate innovative approaches to recover REEs from waste streams. However, most TEA studies do not consider the price volatility of REEs, which raises concern over the reliability of the analysis in an unpredictable dynamic market. To address this shortcoming, a dynamic price model is proposed that adjusts REE price based upon supply-demand conditions. The dynamic market behavior is simulated and its effect on a TEA is examined via a case study. The results of the dynamic simulation indicate a growing trend of the market price for REE materials/products. Compared to a conventional TEA that does not consider price dynamics, a significant difference in economic performance metrics is identified from the dynamic TEA results. Finally, the proposed dynamic TEA method is not limited to a specific application and can provide insights for evaluating a broad range of technologies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Source Characterization of Volatile Organic Compounds at Carlsbad Caverns National Park

Carlsbad Caverns National Park (CAVE), located in southeastern New Mexico, experiences elevated ground-level ozone (O 3 ) exceeding the National Ambient Air Quality Standard (NAAQS) of 70 ppbv. It is situated adjacent to the Permian Basin, one of the largest oil and gas (O&G) producing regions in the US. In 2019, the Carlsbad Caverns Air Quality Study (CarCavAQS) was conducted to examine impacts of different sources on ozone precursors, including nitrogen oxides (NO x ) and volatile organic compounds (VOCs). Here, we use positive matrix factorization (PMF) analysis of speciated VOCs to characterize VOC sources at CAVE during the study. Seven factors were identified. Three factors composed largely of alkanes and aromatics with different lifetimes were attributed to O&G development and production activities. VOCs in these factors were typical of those emitted by O&G operations. Associated residence time analyses (RTA) indicated their contributions increased in the park during periods of transport from the Permian Basin. These O&G factors were the largest contributor to VOC reactivity with hydroxyl radicals (62%). Two PMF factors were rich in photochemically generated secondary VOCs; one factor contained species with shorter atmospheric lifetimes and one with species with longer lifetimes. RTA of the secondary factors suggested impacts of O&G emissions from regions farther upwind, such as Eagle Ford Shale and Barnett Shale formations. The last two factors were attributed to alkenes likely emitted from vehicles or other combustion sources in the Permian Basin and regional background VOCs, respectively.

54 ENVIRONMENTAL SCIENCES↗

Rapid growth of anthropogenic organic nanoparticles greatly alters cloud lifecycle in the Amazon rainforest

Atmospheric nanoparticles can significantly influence Earth’s climate if they grow to sizes large enough to nucleate cloud droplets. While the contribution of extremely low volatility vapors to nanoparticle growth has been discussed extensively, the role of semivolatile organics has been largely overlooked. Here we examine the growth and impacts of air pollution nanoparticles from an isolated metropolis amidst the Amazon rainforest. Although extremely low volatility organics are necessary for the initial growth of nanoparticles, model analysis suggests that dynamic gas-particle partitioning of semivolatile oxidation products of anthropogenic and natural hydrocarbons is predominantly responsible for the observed rapid growth to 50 nm. Furthermore, cloud-resolving simulations demonstrate that the grown particles appreciably modify shallow cloud droplet size distribution, suppress precipitation, and enhance the transition to deep clouds. With condensable semivolatile organics typically formed in greater proportion, similar nanoparticle growth and impacts on clouds could likely occur in heavily urbanized forested regions globally.

Zaveri, Rahul A↗

DATASET: Rapid growth of anthropogenic organic nanoparticles greatly alters cloud lifecycle in the Amazon rainforest

Atmospheric nanoparticles can significantly influence Earth’s climate if they grow to sizes large enough to nucleate cloud droplets. While the contribution of extremely low volatility vapors to nanoparticle growth has been discussed extensively, the role of semivolatile organics has been largely overlooked. Here we examine the growth and impacts of air pollution nanoparticles from an isolated metropolis amidst the Amazon rainforest. Although extremely low volatility organics are necessary for the initial growth of nanoparticles, model analysis suggests that dynamic gas-particle partitioning of semivolatile oxidation products of anthropogenic and natural hydrocarbons is predominantly responsible for the observed rapid growth to 50 nm. Furthermore, cloud-resolving simulations demonstrate that the grown particles appreciably modify shallow cloud droplet size distribution, suppress precipitation, and enhance the transition to deep clouds. With condensable semivolatile organics typically formed in greater proportion, similar nanoparticle growth and impacts on clouds could likely occur in heavily urbanized forested regions globally.

Zaveri, Rahul A↗

Beyond Price Taker: Optimizing Integrated Energy Systems Considering Market/Grid Interactions

Integrated Energy Systems (IES) combine two or more processes to increase the efficiency, flexibility of operation, and the overall reliability. However, analyzing IESs in volatile electricity markets is challenging, since the volatility in electricity prices makes the conventional levelized cost-type analysis less realistic. This work presents two approaches to address the challenge: price-taker and a surrogates-based approach for incorporating market interactions. The price-taker approach formulates a multiperiod optimization problem that takes the time-varying electricity prices into account, and solves the optimization problem to determine the optimal operational schedule that maximizes the chosen economic metric. This approach is successfully applied to investigate the performance of flexible power and hydrogen co-production systems. The market surrogates approach trains a machine learning model to predict the market behavior as a function of the characteristics of the IES. The trained surrogate model is used to optimize the design and operation of the given IES in an electricity market. This approach is demonstrated on a case study involving a nuclear power plant retrofitted with a low-temperature electrolysis unit to co-produce power and hydrogen.

beyond price taker↗

Reduction and bacterial adsorption of dissolved mercuric ion by indigenous bacteria at the Oak Ridge Reservation site

Mercury exists in various forms in the environment and the indigenous bacteria mediated processes have the potential to be used for mercury remediation. In this study, two mixed cultures of indigenous bacteria at the Oak Ridge Reservation site (i.e., ORR soil culture and ORR sediment culture) were selected to study the microbial mediated mercuric reduction under an aerobic condition as well as mercury adsorption onto bacterial surfaces. PCR analysis was performed to provide insights into the microbial community. The mercuric volatilizing experiment demonstrated the mercuric reducing capacity for both ORR cultures, in which the Pseudomonas genus was the dominating Hg 0 producer. The investigation of the impact of the sole carbon source revealed the energy-dependent characteristics of the mercuric reduction in this study. Namely, the mercuric reduction was nearly not impacted by the type of carbon source but positively related to the energy that a unit amount of substrate could provide. The study also indicated that the mercury adsorption competed with the reduction. According to the fitting of the Langmuir isotherm, the ORR soil culture was found to have a higher mercury adsorption capacity (i.e., 67.5 mg Hg/g dry biomass) than the ORR sediment culture (i.e., 53.1 mg Hg/g dry biomass). The negative correlation between the reduced mercury mass and adsorbed mercury mass was identified for both ORR cultures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Genotype to ecotype in niche environments: adaptation of Arthrobacter to carbon availability and environmental conditions

Niche environmental conditions influence both the structure and function of microbial communities and the cellular function of individual strains. The terrestrial subsurface is a dynamic and diverse environment that exhibits specific biogeochemical conditions associated with depth, resulting in distinct environmental niches. Here, we present the characterization of seven distinct strains belonging to the genus Arthrobacter isolated from varying depths of a single sediment core and associated groundwater from an adjacent well. We characterized genotype and phenotype of each isolate to connect specific cellular functions and metabolisms to ecotype. Arthrobacter isolates from each ecotype demonstrated functional and genomic capacities specific to their biogeochemical conditions of origin, including laboratory-demonstrated characterization of salinity tolerance and optimal pH, and genes for utilization of carbohydrates and other carbon substrates. Analysis of the Arthrobacter pangenome revealed that it is notably open with a volatile accessory genome compared to previous pangenome studies on other genera, suggesting a high potential for adaptability to environmental niches.

59 BASIC BIOLOGICAL SCIENCES↗

High Semi-Volatile Organic Aerosol Contributions Associated with Ammonium Nitrate in the Coastal Urban Environment

Organic components often contribute 50% or more of the submicron aerosol mass in coastal urban environments, but their partitioning between the gas and particle phases is controlled by a complex mixture of unidentified organic compounds that are poorly constrained by observations. This study compares daily filter organic functional groups (OFG) with online organic mass fragments from La Jolla, California, as part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), quantifying the contributions of four types of non-volatile (NV) organic emission sources to the submicron composition. Daily filters retained only 0.79–0.98 µg/m3 NV submicron organic mass concentration, even though 1.8–1.9 µg/m3 non-refractory (NR) submicron organic mass concentration was measured online. The 62–64% of measured NR submicron organic mass concentration that exceeded what remained on the filters after 23-hr sampling is interpreted as semi-volatile, consistent with the moderate correlation of the NR NV difference to NR ammonium, NR nitrate, and biomass burning-related NV and NR organic factors. The association between semi-volatile organic components and ammonium nitrate likely results from both co-emission and co-evaporation. Size-resolved filter analysis showed that NV organic mass concentration accounts for 68% of NR organic mass concentration for 0.5–1 µm dry diameter but account for 9.0% for 0.18–0.5 µm dry diameter showing the differences in volatility between particle modes. Importantly, volatility of organic components was size-dependent Information Classification: General and associated with ammonium nitrate and biomass burning, providing guidance for constraining atmospheric aerosol properties in global models.

Pelayo, Christian↗

Deep eutectic solvents as green and sustainable diluents in headspace gas chromatography for the determination of trace level genotoxic impurities in pharmaceuticals

Genotoxic impurities (GTIs) are potential carcinogens that need to be controlled down to ppm or lower concentration levels in pharmaceuticals under strict regulations. The static headspace gas chromatography (HS-GC) coupled with electron capture detection (ECD) is an effective approach to monitor halogenated and nitroaromatic genotoxins. Deep eutectic solvents (DESs) possess tunable physico-chemical properties and low vapor pressure for HS-GC methods. In this study, zwitterionic and non-ionic DESs have been used for the first time to develop and validate a sensitive analytical method for the analysis of 24 genotoxins at sub-ppm concentrations. Compared to non-ionic diluents, zwitterionic DESs produced exceptional analytical performance and the betaine: 7 (1,4- butane diol) DES outperformed the betaine: 5 (1,4-butane diol) DES. Limits of detection (LOD) down to the 5-ppb concentration level were achieved in DESs. Wide linear ranges spanning over 5 orders of magnitude (0.005–100 µg g –1 ) were obtained for most analytes with exceptional sensitivities and high precision. The method accuracy and precision were validated using 3 commercially available drug substances and excellent recoveries were obtained. Finally, this study broadens the applicability of HS-GC in the determination of less volatile GTIs by establishing DESs as viable diluent substitutes for organic solvents in routine pharmaceutical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Use of a Pressurized Water Treatment to Prevent Cracking of Internal Gelation Sol-Gel Microspheres

Pressurized water treatments were investigated as a means to prevent cracking of internal gelation sol-gel microspheres upon drying and heating. A batch of gelled cerium oxide microspheres was prepared, split into two samples that were processed with and without a pressurized water treatment, and dried in air at room temperature. Thermal gravimetric analysis was used to compare the mass loss profiles between the two samples and to understand volatile emissions from cerium oxide microspheres during heat treatments up to 600 °C. Microspheres that were processed without a pressurized water treatment lost approximately 4.6 times more mass upon heating than microspheres that were subjected to a pressurized water treatment. Comparison of the cracking behavior of microspheres prepared with and without a pressurized water treatment indicated that microspheres subjected to a pressurized water treatment were virtually crack-free after heat treatments. Conversely, microspheres processed without a pressurized water treatment, which is typical of traditional washing processes, exhibited extensive cracking. Analysis of residues dried from pressurized water treatment effluents indicated that hexamethylenetetramine and urea, which are excess reactants from the internal gelation process, were removed from gelled microspheres during the pressurized water treatment step. Traditional processing methods for preparing internal gelation microspheres use specific feed solution and gelation parameters to reduce subsequent cracking upon drying and heating. Results from this study indicate that more aggressive gel-forming conditions may be used to produce crack-free microspheres, if a pressurized water treatment step is included after washing and before air-drying.

cerium oxide, internal gelation, microsphere, TRIS↗

Generating Novel Aroma Phenotypes Using Commercial Wine Samples to Characterize an F1 Population

Due to their disease tolerance and cold hardy nature, interspecific hybrid grapes are widely grown in the Midwestern and Northeastern United States, with additional interest worldwide in the face of increased abiotic and biotic stresses from climate change. However, the aroma profile of these hybrids is unique and generally less popular in comparison with Vitis vinifera grapes. One of the challenges in any phenotyping project is first defining the traits of interest. As wine quality was our ultimate metric of interest, the aroma profile of commercial wines produced from the parents of a breeding population ( Vitis aestivalis derived ‘Norton’ x V. vinifera . ‘Cabernet Sauvignon’) was first assessed for traits of interest. We investigated 11 commercial wines each of Norton, a popular hybrid in Missouri and Cabernet Sauvignon (Cab) for their volatile profiles using the more inclusive metabolomics-based workflow. We then analyzed 21 Norton and 21 Cab grapes from different sites and vintages for the free and bound volatile compounds using HS-SPME-GCMS to validate the differences in wine. The GCMS data was processed using XCMS software to find features that were different between the two cultivars. The two cultivars were found to have differences in their volatile profiles, with 304 features different for wine volatiles, 418 features different for free volatiles, and 302 features different for bound volatiles at 0.05 significance level and with at least a 1.5-fold change between the two cultivars. Those features were used to identify several odor-active compounds in both grapes and wines, including β-damascenone, β-ionone, eugenol, 1,1,6-trimethyl-1,2-dihydronaphthalene (TDN), and methyl salicylate. Some of the identified compounds were higher in Norton than Cab; however, several features were higher in Cab. Using the identified aroma compounds as markers, we phenotyped an F1 population of Norton and Cab. The F1 population was found to be segregating for many aroma compounds with some genotypes demonstrating an even higher concentration of aroma volatiles than either of the parents. Ultimately, using commercially available samples paired with untargeted analysis proved to be an efficient way to determine phenotypes of interest for further analysis and may offer an easy way to choose potential parents with desired traits for breeding.

59 BASIC BIOLOGICAL SCIENCES↗

Comparison of volatiles evolving from selected highland and mare lunar regolith simulants during vacuum sintering

Volatiles evolving from JSC-1A, NU-LHT-4M and CSM-LHT-1G lunar regolith simulants during in vacuo thermal processing were analyzed using mass spectrometry as a function of temperature. Two high-fidelity simulants, JSC-1A (mare) and NU-LHT-4M (highland), were compared to a newly developed CSM-LHT-1G highland simulant, modified to closely match lunar geochemistry. Large autogenous gas loads were observed for all investigated materials. Mineralogical knowledge was used to identify and attribute individual volatile species to reacting, transforming, or decomposing constituents (hydrates, carbonates, sulfates, sulfides, clays, etc.) of the respective regolith simulant in the self-generated gas environment. Cumulative mass losses for individual simulant components as a function of temperature were quantified using mass spectrometry in conjunction with thermogravimetric analysis. Investigation of the four components of CSM-LHT-1G – anorthosite, basalt, augite, and glass – aided the attribution of volatile species to specific compounds and their respective sources. The results showed significant decomposition of non-lunar phases present in the man-made regolith simulants below the typical glass crystallization temperatures, which paves the way to devising methods for enhancing the fidelity of the simulants. Finally, high gas loads and corrosive gases (HF and HCl) were recognized as potential hazards, pertaining to the development of large testbed facilities.

42 ENGINEERING↗

Development of copper thiolate organometallic compound as thermal sensitive coating for energy storage system safety

Safety and reliability are primary concerns for the deployment of lithium-ion batteries, especially in electric vehicles (EV) and larger-scale energy storage systems (ESS). Current technology in battery management systems (BMS) includes cell voltage monitoring and positioning temperature sensors in selected locations. For a system with hundreds to thousands of individual batteries, single-point temperature monitoring is inadequate to detect hot spots and cell overheating, which could lead to thermal runaway. Here, we have developed a temperature-sensitive copper-thiol compound that can be directly coated onto battery pouch foils to enable early detection of thermal runaway. Upon reaching specific temperatures, this compound releases a sulfur-containing detectable gas, which can be identified using chemically specific gas sensors to trigger an early warning signal. Such a signal propagate through air offers broad signal coverage and enables a more comprehensive approach to large-area temperature monitoring. The Cu-ethanethiol coating is designed to release volatile gases when the substrate surface temperature exceeds 70 °C, with continuous outgassing as the temperature increases. The compound is composed of Cu, S, Cl, hydrocarbons and trace amounts of oxygen. Upon heating, the oxidation state of Cu(I) transitions to Cu (II), accompanied by gas release. Thermogravimetric analysis coupled with mass spectrometry correlated well with the onset of gas release temperature and emission of sulfur-containing volatile gases. Additionally, an acrylic overcoat is applied to enhance the adhesion of the thermally sensitive compound film to the battery pouch foil. This coating is expected to offer an additional safety layer for ESS, alerting possible thermal runaway events before a failure occurs, thereby allowing sufficient time to implement a mitigation plan.

Early warning systems↗