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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

NOx sequestration by calcium aluminate cementitious materials

This study quantifies NO{sub x} uptake efficiency and explores NO{sub x} binding mechanisms in calcium aluminate cementitious (CAC) materials. Comparison between unmodified and TiO{sub 2}-modified CAC separates intrinsic NO{sub x} binding mechanisms from those related to photocatalysis. Attributed to surface-related heterogeneous reactions, the NO{sub x} binding occurs in unmodified CAC at nitrite-to-nitrate ratio of 1: 1.3 and can be increased with surface area. The photocatalytic reactions in TiO{sub 2}-modified CAC increase NO{sub x} uptake, and ~50% of converted NO{sub x} resists releasing back into the environment via dissolution. Compared to previously studied ordinary portland cement (OPC) materials, CAC increases NO{sub x} uptake capacity and demonstrates a more permanent NO{sub x} binding, potentially mitigating concerns related to the release of previously bound N-species in OPC. Examination of the interaction between NO{sub x} and a synthetic pure aluminum-bearing phase shows that the permanent NO{sub x} uptake in CAC could be largely attributed to the chemical binding of converted NO{sub x} within aluminum-bearing phases.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Green Factor

Los Alamos is designing a screening platform coupled to our biosensor to customize production processes in cell-free environments that offer biomanufacturers higher titers and yields, better resource utilization and cost-effective bioprocess. Our technology aims at enabling cell-free biosynthetic systems by providing enzyme variants generated by coupling with our biosensor technology, that can utilize cheap raw material cofactor analogues. This will enable bioprocesses based on cell free synthetic biology for a sustainable bioeconomy.

42 ENGINEERING↗
DOE OSTI2024

Evaluating the Impacts of Autonomous Electric Vehicles Adoption on Vehicle Miles Traveled and CO2 Emissions

Autonomous electric vehicles (AEVs) can potentially revolutionize the transportation landscape, offering a safer, contact-free, easily accessible, and more eco-friendly mode of travel. Prior to the market uptake of AEVs, it is critical to understand the consumer segments that are most likely to adopt these vehicles. Beyond market adoption, it is also important to quantify the impact of AEVs on broader transportation systems and the environment, such as impacts on the annual vehicle miles traveled (VMT) and greenhouse gas (GHG) emissions. In this pilot study, using survey data, a statistical model correlating AEV adoption intention and socioeconomic and built environment attributes was estimated, and a sensitivity analysis was conducted to understand the importance of factors impacting AEV adoption. We found that the market segments range from early adopters who are wealthy, technologically savvy, and relatively young to non-adopters who are more cautious to new technologies. This is followed by a synthetic population microsimulation of market penetration for the San Francisco Bay Area. With five household vehicle replacement scenarios, we assessed the annual VMT and tailpipe carbon dioxide (CO2) emissions change associated with vehicle replacement. It is found that adopting AEVs can potentially reduce more than 5 megatons of CO2 yearly, which is approximately 30% of the total CO2 emitted by internal combustion engine (ICE) cars in the region.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Tools for genetic engineering and gene expression control in Novosphingobium aromaticivorans and Rhodobacter sphaeroides

ABSTRACT Alphaproteobacteria have a variety of cellular and metabolic features that provide important insights into biological systems and enable biotechnologies. For example, some species are capable of converting plant biomass into valuable biofuels and bioproducts that have the potential to contribute to the sustainable bioeconomy. Among the Alphaproteobacteria, Novosphingobium aromaticivorans , Rhodobacter sphaeroides , and Zymomonas mobilis show promise as organisms that can be engineered to convert extracted plant lignin or sugars into bioproducts and biofuels. Genetic manipulation of these bacteria is needed to introduce engineered pathways and modulate expression of native genes with the goal of enhancing bioproduct output. Although recent work has expanded the genetic toolkit for Z. mobilis , N. aromaticivorans and R. sphaeroides still need facile, reliable approaches to deliver genetic payloads to the genome and to control gene expression. Here, we expand the platform of genetic tools for N. aromaticivorans and R. sphaeroides to address these issues. We demonstrate that Tn 7 transposition is an effective approach for introducing engineered DNA into the chromosome of N. aromaticivorans and R. sphaeroides . We screen a synthetic promoter library to identify isopropyl β-D-1-thiogalactopyranoside-inducible promoters with regulated activity in both organisms (up to ~15-fold induction in N. aromaticivorans and ~5-fold induction in R. sphaeroides ). Combining Tn 7 integration with promoters from our library, we establish CRISPR (Clustered Regularly Interspaced Short Palindromic Repeats) interference systems for N. aromaticivorans and R. sphaeroides (up to ~10-fold knockdown in N. aromaticivorans and R. sphaeroides ) that can target essential genes and modulate engineered pathways. We anticipate that these systems will greatly facilitate both genetic engineering and gene function discovery efforts in these species and other Alphaproteobacteria. IMPORTANCE It is important to increase our understanding of the microbial world to improve health, agriculture, the environment, and biotechnology. For example, building a sustainable bioeconomy depends on the efficient conversion of plant material to valuable biofuels and bioproducts by microbes. One limitation in this conversion process is that microbes with otherwise promising properties for conversion are challenging to genetically engineer. Here we report genetic tools for Novosphingobium aromaticivorans and Rhodobacter sphaeroides that add to the burgeoning set of tools available for genome engineering and gene expression in Alphaproteobacteria. Our approaches allow straightforward insertion of engineered pathways into the N. aromaticivorans or R. sphaeroides genome and control of gene expression by inducing genes with synthetic promoters or repressing genes using CRISPR interference. These tools can be used in future work to gain additional insight into these and other Alphaproteobacteria and to aid in optimizing yield of biofuels and bioproducts.

Hall, Ashley N.↗
DOE OSTI2023

Insights into Methodologies and Stochastic Optimization of Thermal Energy Storage-Coupled Advanced Reactor Systems: A Comparison of Methods for Accessing Long-Term Sub-System Sizing Adequacy

This paper investigates the potential of coupling Thermal Energy Storage (TES) with Advanced Reactors (ARs) to address uncertainties posed by climate change in deep decarbonized power systems. The TES Use-case Team at Idaho National Laboratory (INL) has examined the potential of storing thermal energy from ARs during low demand periods and optimizing discharge during peak-priced hours, in both steady-state and transient conditions. Building on this groundwork, this study bridges the gaps in optimal sizing of the sub-system of TES-coupled AR systems using Risk Analysis Virtual Environment (RAVEN) and Holistic Energy Resource Optimization Network (HERON), INL?s framework for grid optimization. By applying this framework, we present statistically-robust optimal charge, discharge including balance of plant (BOP), and storage sizing for the High-Temperature Gas-Cooled Reactor (HTGR) with 203 MWth output. To this end, we generated synthetic price samples for 30 years using 2018 ? 2021 real-time market data from ERCOT, PJM and MISO. Our results reveals that the TES-coupled HTGR system is highly effective in maximizing revenue from electricity sales. We observed a substantial increase of 40 % in ERCOT and a noteworthy 15 % increase in PJM and MISO when compared to the conventional BOP without TES. This improvement is achieved through regionally-tailored sub-system sizing, which ranges from 398 to 416 MWth for the discharge system and 610 to 1029 MWth for the TES. We find that the average electricity price directly impacts the overall economics, while price volatility influences storage size. Additional sensitivity analyses were performed to access the impact of key assumptions on system economics and sizing, differentiating the optimization window (i.e., 24 ? 219 hours of chronological observations) and by imposing storage continuity condition in tracking TES cycles. We observed that at the 120-hour of the optimization window, a reasonable balance between computation time and accuracy was achieved. Our analysis also highlights the significance of conducting multi-day cycle analysis (> 120-hour) for TES to capture interaction between electricity prices and storage dynamics, providing a comprehensive understanding of TES behavior that AR developers should integrate into their plant designs.

25 ENERGY STORAGE↗
DOE OSTI2024

Cosmic Reionization on Computers: Statistics, Physical Properties, and Environments of Lyman Limit Systems at z ~ 6

Lyman limit systems (LLSs) are dense hydrogen clouds with high enough H i column densities to absorb Lyman continuum photons emitted from distant quasars. Their high column densities imply an origin in dense environments; however, the statistics and distribution of LLSs at high redshifts still remain uncertain. In this paper, we use self-consistent radiative transfer cosmological simulations from the Cosmic Reionization on Computers (CROC) project to study the physical properties of LLSs at the tail end of cosmic reionization at z ~ 6. We generate 3000 synthetic quasar sight lines to obtain a large number of LLS samples in the simulations. In addition, with the high physical fidelity and resolution of CROC, we are able to quantify the association between these LLS samples and nearby galaxies. Our results show that the fraction of LLSs spatially associated with nearby galaxies increases with H i column density. Moreover, we find that LLSs that are not near any galaxy typically reside in filamentary structures connecting neighboring galaxies in the intergalactic medium (IGM). This quantification of the distribution and association of LLSs to large-scale structure informs our understanding of the IGM–galaxy connection during the "Epoch of Reionization," and provides a theoretical basis for interpreting future observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Preliminary design overview and performance assessment of the ITER low-field side reflectometer

The design of the ITER low-field side reflectometer (LFSR) has matured to a complete end-to-end preliminary design. LFSR will supply three key plasma measurements: (1) electron density profile, (2) electron density fluctuations, and (3) poloidal rotation. Simultaneous measurements of the three quantities are enabled by an array of six monostatic antennas which inject from an equatorial port on the outboard side of the ITER vessel. Low-loss transmission lines, consisting of corrugated, overmoded waveguide and miter bends, transmit the 30–165 GHz, O- and X-mode signals to and from the ITER plasma. Integrated transmission-line components serve a range of purposes, such as protection from high-power stray radiofrequency radiation, accommodation of transmission-line displacement, and simultaneous measurement of reference and plasma phases during the discharge. Broadband transmission signals are realized by full-band microwave transceivers combined with quasi-optical multiplexing. A field-programmable gate array (FPGA) processor demodulates the profile reflectometer signals, enabling real-time density profile measurements for plasma control system feedback. A full-scale transmission line test facility provides an integrated environment to assess the performance of critical LFSR components. Theoretical modeling together with insertion loss measurements provide the basis for a comprehensive power budget, which accounts for transmitted output power, transmission-line losses, antenna coupling, and plasma effects. Results indicate that high signal-to-noise ratios are achievable with the current design. A synthetic reflectometer model, using real design parameters and baseline ITER profiles, has been developed to estimate the return signal. With evolving microwave and data acquisition technologies, full-band, ultrafast sweeps (<1 μs) will be realizable for ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Plutonium Oxidation State Distribution in the Presence of WIPP-Relevant Organics and Iron Corrosion Products

The oxidation state and solubility of plutonium (Pu) in high ionic strength synthetic WIPP (Waste Isolation Pilot Plant) brines as a function of pC H+ in the presence and absence of WIPP-relevant organic ligands (EDTA [Ethylenediaminetetraacetic acid], oxalate, citrate, acetate) and iron corrosion products (magnetite and metallic iron) at 𝑇 = 23 ± 2 ∘C was thoroughly studied by long-term batch solubility experiments (between approximately 800-1,100 days) from an undersaturation approach. The oxidation state of Pu in the WIPP environment has been a topic of interest since the initial Compliance Certification Application (CCA). This study aims to investigate the solubility of Pu under the expected WIPP conditions and to determine the oxidation state of the solid phase that will control the solubility. One of the most important results of this study is that the Pu oxidation state was analyzed both from the surface area of the corrosion products and in the precipitated solid. The analysis of the Pu oxidation state on the surface of the iron mineral from the ongoing undersaturated experiments is more relevant to the performance assessment of nuclear waste disposal than short term batch (plutonium-iron phase) experiments. The X-ray Absorption Near-Edge Spectroscopy (XANES) analysis showed that Pu oxidation state is different on the metal surface and in the precipitated solid. Pu(III) is the dominant oxidation state in the metallic iron (Fe 0 ) system in the presence and absence of organics. Pu(IV) is the dominant oxidation state in the magnetite system in the presence and absence of organics. Also, organics stabilize Pu(IV) in the magnetite system. Analysis of Pu in the precipitated solid by Extended X-ray Absorption Fine Structure (EXAFS) analysis showed that Pu formed an inner-sphere complex with iron with minor amounts of PuO 2 present. X-ray diffraction (XRD) results indicate that metallic iron and magnetite did not oxidize in three years in the alkaline and high ionic strength system. Under these conditions (8 < pC H+ < 10 at T = (22 ± 2) °C under nitrogen atmosphere, the solubility of Pu changes by up to three orders of magnitude (10 -5 and 10 -8 M). The spread in solubility is highest at pC H+ = 9. Pu(III) and Pu(IV) showed different solubility behavior in the synthetic WIPP brine. A summary of the data collected in this report will be submitted to Sandia National Laboratories as part of a parameter update report which will outline the changes to the OXSTAT parameter for the 2026 Compliance Recertification Application (CRA-2026). The experiments performed were done according to the U.S. Department of Energy (DOE) approved Test Plan entitled “Effects of Radiolysis, Organic Complexation, and Redox Conditions on the Speciation and Oxidation State Distribution of Pu(III/IV)” (LCO-ACP-25). All data reported were obtained under the Los Alamos National Laboratory-Carlsbad Office (LANL-CO) Quality Assurance Program, which is compliant with the DOE Carlsbad Field Office, Quality Assurance Program Document (CBFO/QAPD).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Tunable structure and reinforcement of polyvinyl alcohol (PVA) hydrogels using fungal chitin particles

Polysaccharides, including chitin, are one of the most abundant biopolymers in nature and are increasingly recognized as a sustainable alternative to petroleum-derived plastics and synthetic fillers in polymer composites. Traditionally sourced from crustacean shells, chitin offers mechanical strength and biocompatibility with limitations also in processability and functionality. Fungal-derived chitin material represents a promising alternative, with advantages including scalable fermentation on low-cost substrates, absence of shellfish allergens, and tunable molecular architectures that vary by species, developmental stage, and growth environment. Here, in this study, we systematically examined chitinous materials obtained from taxonomically and functionally distinct fungi, Laccaria bicolor, Trichoderma reesei and Rhizopus oryzae, to assess their structural, chemical, and morphological properties as reinforcement agents in polymer composites. Mild alkaline pretreatment was employed to obtain mycelium chitin particles, thereby improving accessibility to chitin and co-occurring β-D-glucans while maintaining microparticle integrity. Comprehensive FTIR and solid-state NMR analyses revealed species-specific differences in chemical composition and microstructure, with R. oryzae exhibiting a unique spectral signature. These fungal-derived chitin were then incorporated into poly(vinyl alcohol) (PVA) hydrogels, where they acted as reinforcing fillers without the need for additional chemical crosslinkers. Comparative evaluation of hydrogel properties demonstrated that fungal chitin significantly enhanced mechanical performance, with all mycelium fillers mitigating the water weakening in PVA hydrogels. R. oryzae-derived composites tripled the hydrogel tensile strength while the submicron fibrous morphology in L. bicolor contributes to over 45 % tensile improvement in dry PVA composites. Our findings highlight the potential of fungal biomass as a tunable, sustainable platform for producing chitin-based reinforcing agents.

Chitin↗
DOE OSTI2023

Cyanobacteria as cell factories for the photosynthetic production of sucrose

Biofuels and other biologically manufactured sustainable goods are growing in popularity and demand. Carbohydrate feedstocks required for industrial fermentation processes have traditionally been supplied by plant biomass, but the large quantities required to produce replacement commodity products may prevent the long-term feasibility of this approach without alternative strategies to produce sugar feedstocks. Cyanobacteria are under consideration as potential candidates for sustainable production of carbohydrate feedstocks, with potentially lower land and water requirements relative to plants. Several cyanobacterial strains have been genetically engineered to export significant quantities of sugars, especially sucrose. Sucrose is not only naturally synthesized and accumulated by cyanobacteria as a compatible solute to tolerate high salt environments, but also an easily fermentable disaccharide used by many heterotrophic bacteria as a carbon source. In this review, we provide a comprehensive summary of the current knowledge of the endogenous cyanobacterial sucrose synthesis and degradation pathways. We also summarize genetic modifications that have been found to increase sucrose production and secretion. Finally, we consider the current state of synthetic microbial consortia that rely on sugar-secreting cyanobacterial strains, which are co-cultivated alongside heterotrophic microbes able to directly convert the sugars into higher-value compounds (e.g., polyhydroxybutyrates, 3-hydroxypropionic acid, or dyes) in a single-pot reaction. We summarize recent advances reported in such cyanobacteria/heterotroph co-cultivation strategies and provide a perspective on future developments that are likely required to realize their bioindustrial potential.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Single‐Atom Electrocatalysts from Multivariate Metal–Organic Frameworks for Highly Selective Reduction of CO 2 at Low Pressures

Abstract Single‐atom catalysts (SACs) are of great interest because of their ultrahigh activity and selectivity. However, it is difficult to construct model SACs according to a general synthetic method, and therefore, discerning differences in activity of diverse single‐atom catalysts is not straightforward. Herein, a general strategy for synthesis of single‐atom metals implanted in N‐doped carbon (M 1 ‐N‐C; M=Fe, Co, Ni and Cu) has been developed starting from multivariate metal–organic frameworks (MOFs). The M 1 ‐N‐C catalysts, featuring identical chemical environments and supports, provided an ideal platform for differentiating the activity of single‐atom metal species. When employed in electrocatalytic CO 2 reduction, Ni 1 ‐N‐C exhibited a very high CO Faradaic efficiency (FE) up to 96.8 % that far surpassed Fe 1 ‐, Co 1 ‐ and Cu 1 ‐N‐C. Remarkably, the best‐performer, Ni 1 ‐N‐C, even demonstrated excellent CO FE at low CO 2 pressures, thereby representing a promising opportunity for the direct use of dilute CO 2 feedstock.

Jiao, Long↗
DOE OSTI2025

Control of Energy Transport and Transduction in Photosynthetic Down-Conversion (Final Technical Report)

The research conducted under this contract focused on three areas related to control of energy transport and transduction in natural and synthetic light harvesting systems: (1) experimental and theoretical studies exploring the use of ultrafast laser pulse shaping to manipulate the initially excited states of multi-chromophore biological light harvesting networks and influence the early time energy transfer and electronic and vibrational relaxation pathways, (2) fundamental theoretical developments aimed at computing and analyzing the dynamics of excitations of complex heterogeneous environments and nano structures, and (3) joint experimental and theoretical design studies of artificial light harvesting materials exploring the influence of incorporating different types of organic layers in low dimensional lead halide perovskite materials on their hot carrier relaxation dynamics, and theoretical studies of the design of nano structured light harvesting antenna systems. These research projects supported the training of three theoretical and computational graduate students, one experimental graduate student, and one experimental post-doctoral researcher. The research has been published in seven peer reviewed papers and presented at several international meetings and workshops.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Widespread opportunities for materials engineering of nanocrystals: Synthetically tailorable effects and methodologies

Since their initial development, semiconductor nanocrystals (NCs) and metal nanoparticles (NPs) have become widely utilized in a variety of applications, including solar energy harvesting, lighting, catalysis, biomedical imaging, and targeted cancer treatments. Because of their reduced dimensionality, NCs and NPs have vastly different optical and electronic properties than their bulk counterparts, and the properties often depend heavily on the NC or NP surface. Surface defects and ligands alter the optoelectronic properties of NCs and NPs and affect their interaction with the environment, allowing tailoring of their properties without changing the overall chemical composition. In this review, we discuss research progress focusing on optoelectronic properties of NPs and NCs and their respective applications. We highlight how different surface treatments and ligand functionalization of nanomaterials can influence these applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhancing Resource Recovery through Electro-Assisted Regeneration of an Ammonia-Selective Cation Exchange Resin

Ammonia-selective adsorbents can manage reactive nitrogen in the environment and promote a circular nutrient economy. Weak acid cation exchangers loaded with zinc exhibit high ammonia selectivity but face two implementation barriers: the stability of the zinc–carboxylate bond in complex wastewaters and energy- and logistics-intensive adsorbent regeneration with acidic solutions. In this paper, we examined the stability of zinc–carboxylate bonds in varying solutions (pure ammonium solution, synthetic urine, and real urine) and during electro-assisted regeneration. For electrochemical regeneration, both electrolyte concentration and current density influenced the trade-off between ammonia regeneration and zinc elution. Using 10 mM K 2 SO 4 anolyte at a 0.08 mA/cm 2 current density, we achieved 4% zinc elution and 61% ammonia regeneration. In contrast, using 100 mM K 2 SO 4 at 4.96 mA/cm 2 improved the regeneration efficiency to 97% but eluted 60% of zinc. We found that electrolyte concentration was the key factor influencing the regeneration efficiency of the NH 3 -selective adsorbents. Due to prevalent zinc elution, we designed an in situ procedure for reforming the zinc–carboxylate bond and achieved similar adsorption densities between pre- and post-regenerated resins, thus enabling multiple cycle resin use. Ultimately, this study advances understanding of ammonia-selective resins that can facilitate high-purity, selective, and durable recovery of nutrients from waste streams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Stochastic Simulation of Daily Suspended Sediment Concentration Using Multivariate Copulas

Estimation of daily suspended sediment concentration (SSC) is required for water resources and environment management. In this paper, a copula-based stochastic method was proposed for daily SSC simulation. Here, the multivariate copula function, constructed based on a bivariate copula and two bivariate conditional probability distributions, was used to model the temporal and cross dependence structures in daily SSCs. Then, the daily SSCs were generated by sampling from the multivariate conditional distribution. As a result, synthetic long-term SSCs data beyond the limited observation period can be provided for water resources managers, which plays a critical role in accurately estimating frequency and magnitude of extreme SSCs events. The proposed method was under rigorous examination by applying to a case study at Pingshan station in the Jinsha River Basin, China. Results showed that the generated daily SSC sequences not only had a high degree of accuracy in preserving the statistical characteristics of the daily SSC observations, but also captured both the temporal correlation and the cross-correlation between the daily streamflow and daily SSC. Specifically, the average daily relative error values corresponding to mean, standard deviation, skewness, lag-1 temporal correlation, and cross correlation were 0.87%, 4.24%, 7.52%, 0.51% and 2.02%, respectively. The multivariate copula framework proposed here can accurately and efficiently generate long-term daily SSC data for water resources management such as frequency analysis and risk assessment of extreme SSC events.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Multimodal imaging of oil-in-water bilgewater emulsion and biofilms

Bilgewater emulsions, consisting of oil and surfactant mixtures in water, affect many aquatic species. Thus development of methods and techniques to treat or mitigate the formation and undesired consequences of shipboard emulsions are urgently needed. This work presents new results of the evolution of the bilgewaer chemical and physical properties using in situ imaging. A Navy O/W emulsion consisting of three oils and a detergent mixture was used as the synthetic bilgewater model [1, 2]. Synthetic oil-in-water (O/W) emulsion droplets were seled in a vacuum compatible microfluidic sample holder and imaged using a suite of tools including scanning electron microscopy (SEM), time-of-flight secondary ion mass spectrometry (ToF-SIMS), confocal laser scanning microscopy, and optical microscopy, highlighting the advantage of multiscale analysis and its applications in waste reduction and treatment in the environment. The transferrable and vacuum compatible microfluidic interface, System for Analysis at the Liquid Vacuum Interface (SALVI), was used in this study. SALVI enabled surface analysis of liquids and liquid-solid interactions using ToF-SIMS and SEM [3, 4]. Its detection window is an aperture of 2 ?m in diameter open to vacuum, permitting direct detection of the liquid surface. Liquid is withheld by surface tension within the aperture. The interface is composed of a silicon nitride membrane and polydimethylsiloxane microchannel [3, 4]. A variety of samples including complex liquid mixtures, ionic liquids, single mammalian cells, live biofilms, and solid-electrolyte interface have been analyzed using in situ imaging [5, 6]. The feasibility of using SALVI for in situ SEM imaging of nanoparticles and colloids in liquid was recently demonstrated [7]. This paper shows new findings of multimodal imaging and analysis of synthesized emulsion particles in water. Figure 1 depicts a schematic of multimodal in situ imaging of bilgewater emulsion using SEM and ToF-SIMS. Furthermore, we study the interactions of microbes and bilgewater emulsion. Microbes play an important role in the ocean. We hypothesize that microbes release organics that can act as surfactants that affect bilgewater formation or weakening. We present the first systematic study of emulsions and biofilms and investigate the effects of biofilms on bilgewater emulsions. Pseudomonas was selected as a model strain. Biofilms were cultured in a microchannel to allow culture [8]. Once a thick layer of biofilms was formed, the medium solution was changed to a mixture consisting of 50 % bilgewater emulsion. Dispersed biofilms were collected at 24 hrs. and 48 hrs. after emulsions were introduced into the channel. Bilgewater emulsions, biofilms, and mixtures of bilgewater emulsions and biofilms were analyzed using multiple in situ and ex situ techniques as described earlier. Our findings indicate that biofilms change the chemical makeup of the emulsion surface compositions and emulsion droplet size distribution, confirming the hypothesis that extracellular polymeric substance (EPS) related components released from biofilms can function as surfactants and change the oil-in-water interfaces.

bilgewater, multimodal imaging, biofilms↗
DOE OSTI2023

Protein3D: Enabling analysis and extraction of metal‐containing sites from the Protein Data Bank with molSimplify

Abstract Metalloenzymes catalyze a wide range of chemical transformations, with the active site residues playing a key role in modulating chemical reactivity and selectivity. Unlike smaller synthetic catalysts, a metalloenzyme active site is embedded in a larger protein, which makes interrogation of electronic properties and geometric features with quantum mechanical calculations challenging. Here we implement the ability to fetch crystallographic structures from the Protein Data Bank and analyze the metal binding sites in the program molSimplify. We show the usefulness of the newly created protein3D class to extract the local environment around non‐heme iron enzymes containing a two histidine motif and prepare 372 structures for quantum mechanical calculations. Our implementation of protein3D serves to expand the range of systems molSimplify can be used to analyze and will enable high‐throughput study of metal‐containing active sites in proteins.

Edholm, Freya↗