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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Systems Biology Approach to Energy Flow in H 2 Producing Microbial Communities: Microbial Mats

This report describes the results of work conducted at NASA Ames Research Center, in collaboration with investigators at Lawrence Livermore National Laboratory, during the time period 12/15/2014 to 12/15/2017. The work was an extension of a collaboration with LLNL that began in 2008. Work this reporting period focused primarily on tasks related to microbial mats from both the Elkhorn Slough and Baja California field sites, including the analysis and publication of data produced prior to 12/15/2014. During this reporting period, in addition to the microbial mat work, we also conducted a series of experiments with a particular algal-bacterial association (C. sorokiniana and A. brasilense). A number of aspects of this well-characterized algal-bacterial association enabled us not only to further our understanding of interactions between these particular organisms, but to apply that knowledge and techniques to our collection of microorganisms isolated from microbial mats. Microbial mat experiments focused both on intact mat communities and on cultures of organisms isolated from the mats (the Microbial Mat Living Library). In a series of co-culture experiments, we documented both positive and negative interactions amongst heterotrophic and autotrophic isolates of microbial mat microorganisms. One particularly important and novel mat cyanobacterium (ESFC-1) was studied in detail. We developed techniques to pursue an investigation of functional redundancy (the idea that closely related organisms perform identical roles in a community) in cyanobacterial autotrophs in the Elkhorn Slough microbial mat. In those experiments, we documented numerous instances of increases in growth rate between co-cultures of two organisms (relative to their growth rate in isolation) performing what would seem to be identical functional roles. Simplified microbial mat communities consisting of organisms from the Microbial Mat Living Library were constructed and studied in laboratory experiments. The “constructed mats” were grown in standard laboratory glassware and plasticware, but cultures were also combined with artificial materials in an effort to re-create the three-dimensional structure of naturally occurring microbial mats. These constructed mats re-created a number of functions attributable to natural microbial mats (N-fixation, H2-production) and simplified their study using molecular ecological techniques due to the smaller number of microbial “species” present. Cyanobacteria which migrated in response to vertical variations in light intensity (irradiance) obtained characteristic positions in constructed mats that were similar to their positions in natural mats. A detailed investigation of nitrogen cycling in both the Baja California and Elkhorn Slough microbial mats was initiated during this reporting period. The nitrogen cycle in the microbial mats has not been studied in depth, despite the fact that nitrogen usually limits growth in marine environments. The organisms conducting nitrogen cycling in both microbial mats were studied using the genomes available from earlier work on these mats, as well as with a targeted approach using molecular ecological methods developed here. Quantitative measurements of rates of nitrogen transformations were made using stable isotopically labeled nitrogen. The processes quantified and examined using molecular ecological methods included: nitrogen fixation, ammonification, ammonium and nitrate assimilation, denitrification, anaerobic oxidation of ammonium, and dissimilatory nitrate reduction to ammonium. In a series of experiments designed to examine a potential application for microbial mats, we demonstrated that both Elkhorn Slough and Baja California microbial mats were very effective in removing large quantities of both nitrate and ammonium from waste streams containing these compounds at levels where they would be considered to be pollutants. Considerable effort was expended during this reporting period to analyze, and prepare for publication, metagenomes and metatranscriptomes collected from two experimental manipulations of microbial mats. The first, a diel study, was conducted in November 2011, while the second, an investigation of the effects of sulfate on community composition, was conducted during this reporting period. For the earlier study, reference-based and reference-free methods were used to assess microbial ecology and genetic partitioning in these complex microbial systems, and that work is available as a pre-print. Four metagenomes from the same experiment were published. In the second, longer (nearly 200 day) manipulation, rRNA iTag libraries for cDNA and DNA were analyzed to determine the effects of sulfate concentration on microbial mat community composition over the course of the experiment. Work on the algal-bacterial association (Chlorella sorokiniana and Azospirillum brasilense) focused initially on demonstrating the transfer of carbon and nitrogen between the partners, using stable isotopic labeling and the LLNL NanoSIMS. Subsequently, the potential role of diazotrophy (nitrogen fixation) by the bacterial partner in supporting the growth of the association was assessed in a series of experiments. It appears to be the case that, although the bacterial partner demonstrably increases the fitness of the algae under nitrogen limitation, and cells of C. sorokiniana receive nitrogen originally fixed from atmospheric nitrogen by A. brasilense, the amount of nitrogen obtained by diazotrophy is too small to explain the increase in fitness.

08 HYDROGEN↗
DOE OSTI2024

Alteration of phycobilisome excitation energy transfer properties in response to attenuations in peripheral electron flow

In Synechocystis sp. PCC 6803 ( S . 6803), two types of phycobilisome (PBS) complexes, CpcG-PBS and CpcL-PBS, function to harvest light energy for photosynthetic reaction centers (RCs), photosystem I (PSI) and photosystem II (PSII). The compositional differences between these two forms of PBS and their specificity for RCs have led to suggestions that they may differ in function. To address this question, we examined how PBS-RC interactions, and the transfer of excitation energy from PBS to RCs, might be adjusted under conditions where electron demand and photon availability are modulated. The CpcG-PBS, CpcL-PBS, and RC complexes were isolated from a S . 6803 strain defective in expression of flavodiiron 1 (oxygen reduction reaction 1, ORR1) grown under varied light regimes. The energy transfer preference from CpcL-PBS to either PSI or PSII was investigated by in vitro crosslinking and 77 K fluorescence emission spectroscopy to assess energy transfer efficiency under photoexcitation. While the results demonstrate that the transfer of excitation energy from CpcL-PBS favors PSI over PSII in WT strains as previously shown, the preference of CpcL-PBS switches from PSI to PSII in ORR1 strains. Surprisingly, this change in preference was reproduced when ORR1 CpcL-PBS was crosslinked with WT RCs, or when WT CpcL-PBS was cross-crosslinked with ORR1 RCs, indicating there are physical modifications to both PBS and RCs that mediate the preference switch. In contrast, the analysis with ORR1 CpcG-PBS shows similar preferences to WT. Additionally, PBS populations in ORR1 shifted to a greater proportion of CpcL-PBS relative to CpcG-PBS. These results demonstrate that under conditions where electron utilization changes, there is a tuning of the excitation energy allocation from CpcL-PBS to RCs to manage the energy distribution for photosynthesis under dynamic flux conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

In Situ Scattering Studies of Crystallization Kinetics in a Phase-Separated Zr–Cu–Fe–Al Bulk Metallic Glass

In this work, thermal stability and the crystallization kinetics of a phase-separated Zr-Cu-Fe-Al bulk metallic glass were investigated using in situ high-energy synchrotron X-ray and neutron diffraction, as well as small-angle synchrotron X-ray scattering. It was revealed that this glass with excellent glass-forming ability possesses a two-step crystallization behavior. The crystalline products and their evolution sequence are more complicated than a homogeneous Zr-Cu-Al glass with average glass-forming ability. The experimental results indicate that a finely distributed nanometer-sized cubic Zr 2 Cu phase forms first and then transforms to a tetragonal Zr 2 Cu phase, while the matrix transforms to an orthorhombic Zr3Fe phase. The strength of the Zr-Cu-Fe-Al composite containing cubic Zr 2 Cu phase and glass matrix increases, and the plasticity also improves compared to the as-cast Zr-Cu-Fe-Al bulk metallic glass. Our results suggest that the formation of multiple and complex crystalline products would be the characteristics of the Zr-Cu-Fe-Al glass with better glass-forming ability. Our study may shed light on the synthesis of bulk-sized glass-nanocrystals composites of high strength and good plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phase Behavior of Mixtures of Block Copolymers and a Lithium Salt

We present experimental results on the phase behavior of block copolymer/salt mixtures over a wide range of copolymer compositions, molecular weights, and salt concentrations. The experimental system comprises polystyrene-block-poly(ethylene oxide) and lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt. It is well established that LiTFSI interacts favorably with poly(ethylene oxide) relative to polystyrene. The relationship between chain length and copolymer composition at fixed temperature is U-shaped, as seen in experiments on conventional block copolymers and as anticipated from the standard self-consistent field theory (SCFT) of block copolymer melts. The phase behavior can be explained in terms of an effective Flory-Huggins interaction parameter between the polystyrene monomers and poly(ethylene oxide) monomers complexed with the salt, χ eff , which increases linearly with salt concentration. The phase behavior of salt-containing block copolymers, plotted on a segregation strength versus copolymer composition plot, is similar to that of conventional (uncharged) block copolymer melts, when the parameter χ eff replaces χ in segregation strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Morphology and property tuning in ZnO–Ni hybrid metamaterials in vertically aligned nanocomposite (VAN) form

ZnO thin films have attracted significant interest in the past decades owing to their unique wide band gap properties, piezoelectric properties, non-linearity and plasmonic properties. Recent efforts have been made in coupling ZnO with secondary phases to enhance its functionalities, such as Au–ZnO nanocomposite thin films with tunable optical and plasmonic properties. In this work, magnetic nanostructures of Ni are incorporated in ZnO thin films in a vertically aligned nanocomposite (VAN) form to couple magnetic and plasmonic response in a complex hybrid metamaterial system. Nickel (Ni) is of interest due to its ferromagnetic and plasmonic properties along with gold (Au) which is also plasmonic. Therefore, two approaches, namely, tuning of the deposition pressure and use of a ZnO–Au seeding layer have been attempted to achieve unique Ni nanostructures in addition to tuning of the microstructure. Together, both approaches demonstrate a range of microstructures such as core–shell, nanodisk, nanocup, and nanocube-like morphologies not previously attempted. Additionally, there is effective tuning of properties. Specifically, the seeding layer thickness causes hyperbolic behavior as well as redshift in the surface plasmon resonance (SPR) wavelength. The addition of the ZnO–Au seeding layer directly influences the optical properties. Plus, regardless of the different approaches, the films demonstrate magnetic anisotropy based on the composition and microstructure of the film which impacted the saturation magnetization and coercivity. This study demonstrates the potential of ZnO-based complex hybrid metamaterials with coupled electro-magneto-optical properties for integrated photonic devices.

Bhatt, Nirali A. [Purdue Univ., West Lafayette, IN↗
DOE OSTI2016

Bio-reinforced composite development for additive manufacturing: Nanocellulose-PLA

Additive manufacturing (AM) is transitioning from being only a prototyping method towards becoming a manufacturing technique for the quick production of parts with complex geometries. For the complete realization of this transition, the mechanical properties of the printed parts have to meet the requirements of actual load-bearing structural components. Integration of a reinforcing second phase into a polymer is a viable approach for the improvement of resins mechanical performance. Addition of carbon fibers into acrylonitrile-butadiene-styrene (ABS) has already been shown to improve its mechanical properties compared to the neat ABS resin (both additively manufactured), and led to the manufacture of world s first 3D-printed car. However, both ABS resin and carbon fibers are petroleum-based products, and there is a continuous search for alternative, bio-sourced, renewable materials as a feedstock for manufacturing. Towards this direction, we have investigated the potential of cellulose nanofibril-reinforced polylactic acid (PLA) resin systems as an alternative. CNF-PLA composite systems with up to 40 wt% CNF loadings were prepared via compression molding technique and tested. Significant improvements in both tensile strength (80%) and elastic modulus (128%) were observed. Filaments prepared from the same compositions were also successfully 3D-printed into tensile testing specimens with up to 30% CNF concentrations, and showed similar improvements in mechanical performance. Although CNFs were not individually dispersed in PLA matrix, they were observed to be well blended with the polymer based on SEM micrographs. In summary, preparation and 3D-printing of a 100% bio-based feedstock material with the mechanical properties comparable to the carbon fiber-ABS system was successfully demonstrated that it can open up new window of opportunities in the additive manufacturing industry. Acknowledgement Research sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT-Battelle, LLC.

09 BIOMASS FUELS↗
DOE OSTI2015

SPECTRAL LINE SURVEY TOWARD THE YOUNG MASSIVE PROTOSTAR NGC 2264 CMM3 IN THE 4 mm, 3 mm, AND 0.8 mm BANDS

Spectral line survey observations are conducted toward the high-mass protostar candidate NGC 2264 CMM3 in the 4, 3, and 0.8 mm bands with the Nobeyama 45 m telescope and the Atacama Submillimeter Telescope Experiment (ASTE) 10 m telescope. In total, 265 emission lines are detected in the 4 and 3 mm bands, and 74 emission lines in the 0.8 mm band. As a result, 36 molecular species and 30 isotopologues are identified. In addition to the fundamental molecular species, many emission lines of carbon-chain molecules such as HC{sub 5}N, C{sub 4}H, CCS, and C{sub 3}S are detected in the 4 and 3 mm bands. Deuterated molecular species are also detected with relatively strong intensities. On the other hand, emission lines of complex organic molecules such as HCOOCH{sub 3} and CH{sub 3}OCH{sub 3} are found to be weak. For the molecules for which multiple transitions are detected, rotation temperatures are derived to be 7–33 K except for CH{sub 3}OH. Emission lines with high upper-state energies (E{sub u} > 150 K) are detected for CH{sub 3}OH, indicating the existence of a hot core. In comparison with the chemical composition of the Orion KL, carbon-chain molecules and deuterated molecules are found to be abundant in NGC 2264 CMM3, while sulfur-bearing species and complex organic molecules are deficient. These characteristics indicate the chemical youth of NGC 2264 CMM3 in spite of its location at the center of the cluster forming core, NGC 2264 C.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A machine learning approach to predict thermal expansion of complex oxides

Although it is of scientific and practical importance, the state-of-the-art of predicting the thermal expansion of oxides over broad temperature and composition ranges by physics-based atomistic simulations is currently limited to qualitative agreements. We present an emerging machine learning (ML) approach to accurately predict the thermal expansion of cubic oxides with a dataset consisting of experimentally measured lattice parameters while using the metal cation polyhedron and temperature as descriptors. High-fidelity ML models that can accurately predict temperature- and composition-dependent lattice parameters of cubic oxides with isotropic thermal expansions have been successfully trained. The ML-predicted thermal expansions of oxides not included in the training dataset have shown good agreement with available experiments. The limitations of the current approach and challenges to go beyond cubic oxides with isotropic thermal expansion are also briefly discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A micro-scale cutting model for UD CFRP composites with thermo-mechanical coupling

Cutting a unidirectional carbon fiber-reinforced polymer (UD CFRP) structure is the basic unit for CFRP machining, which is a complex thermal-mechanically coupled process. To reveal the deformation mechanism and predict cutting force in UD CFRP micro cutting, a micro-scale fracture model for UD CFRP cutting with thermal-mechanical coupling is demonstrated in this paper, which captures the failure modes for fibers, matrix and the interface based on a micro-level RVE using a relatively simple damage based fracture method. The thermal-mechanical coupling model at the micro scale is developed on the basis of the plastic energy dissipation and frictional heating during cutting. Failure models for the fiber, matrix and interface region are applied depending on the material properties of each of these three phases. Numerical simulations based on the above model with different fiber orientations were performed to predict the deformation and forces of different components in UD CFRP. Cutting experiments with the same fiber orientations as considered in the simulations were carried out to validate the force and deformation results. The predicted force and deformation patterns match well with evidence from our experiments. In general, the cutting force is larger than the thrust force regardless of fiber orientation. The cutting force reaches a maximum as the fiber orientation approaches 90 , but thrust forces do not vary substantially across cases. When the fiber orientation is acute, the deformation of fibers is much smaller than when the cutting angle is obtuse. Surface roughness follows the same trend with cutting angle as fiber deformation.

42 ENGINEERING↗
DOE OSTI2016

Abiotic proxies for predictive mapping of nearshore benthic assemblages: implications for marine spatial planning

Marine spatial planning (MSP) should assist managers in guiding human activities toward sustainable practices and in minimizing user conflicts in our oceans. A necessary first step is to quantify spatial patterns of marine assemblages in order to understand the ecosystem's structure, function, and services. However, the large spatial scale, high economic value, and density of human activities in nearshore habitats often makes quantifying this component of marine ecosystems especially daunting. To address this challenge, we developed an assessment method that employs abiotic proxies to rapidly characterize marine assemblages in nearshore benthic environments with relatively high resolution. We evaluated this assessment method along 300 km of the State of Maine's coastal shelf (<100 m depth), a zone where high densities of buoyed lobster traps typically preclude extensive surveys by towed sampling gear (i.e., otter trawls). During the summer months of 2010–2013, we implemented a stratified-random survey using a small remotely operated vehicle that allowed us to work around lobster buoys and to quantify all benthic megafauna to species. Stratifying by substrate, depth, and coastal water masses, we found that abiotic variables explained a significant portion of variance (37–59%) in benthic species composition, diversity, biomass, and economic value. Generally, the density, diversity, and biomass of assemblages significantly increased with the substrate complexity (i.e., from sand-mud to ledge). The diversity, biomass, and economic value of assemblages also decreased significantly with increasing depth. Last, demersal fish densities, sessile invertebrate densities, species diversity, and assemblage biomass increased from east to west, while the abundance of mobile invertebrates and economic value decreased, corresponding mainly to the contrasting water mass characteristics of the Maine Coastal Current system (i.e., summertime current direction, speed, and temperature). Integrating modeled predictions with existing GIS layers for abiotic conditions allowed us to scale up important assemblage attributes to define key foundational ecological principles of MSP and to find priority regions where some bottom-disturbing activities would have minimal impact to benthic assemblages. We conclude that abiotic proxies can be strong forcing functions for the assembly of marine communities and therefore useful tools for spatial extrapolations of marine assemblages in congested (heavily used) nearshore habitats.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Coupling biology to synthetic nanomaterials for semi-artificial photosynthesis

Biohybrid artificial photosynthesis intends to combine the advantages of biological specificity with a range of synthetic nanomaterials to create innovative semi-synthetic systems for solar-to-chemical conversion. Biological systems utilize highly efficient molecular catalysts for reduction-oxidation reactions. They can operate with minimal overpotentials while selectively channeling reductant energy into specific transformation chemistries and product forming pathways. Nanomaterials can be synthesized to have efficient light-absorption capacity and tuneability of charge separation by manipulation of surface chemistries and bulk compositions. These complementary aspects have been combined in a variety of ways, for example, where biological light-harvesting complexes function as antenna for nanoparticle catalysts or where nanoparticles function as light capture, charge separation components for coupling to chemical conversion by redox enzymes and whole cells. The synthetic diversity that is possible with biohybrids is still being explored. The progress emerging from creative approaches is generating new model systems to inspire scale-up technologies and generate understanding of the fundamental mechanisms that control energy conversion at the molecular scale. These attempts are leading to discoveries of essential design principles that can enable the development of scalable artificial photosynthesis systems.

09 BIOMASS FUELS↗
DOE OSTI2025

Myna: Connecting powder bed fusion build data to simulation tools for digital twin applications

Additive manufacturing (AM), as a digital process, can generate a detailed digital thread linking a part’s design and manufacturing to its operational performance. As AM systems advance, an increasing amount of process data is stored in manufacturing databases. In principle, this data can be utilized by simulation-based digital twin approaches, such as real-time process control and asynchronous post-processing guidance. However, few tools currently exist for systematically integrating digital thread data with computational tools. Here, in this study, we propose a software package, called Myna, for connecting data from powder bed fusion processes to simulation tools. The utility of such a platform is demonstrated using build data from the Oak Ridge National Laboratory Manufacturing Demonstration Facility “Peregrine v2023-10” public dataset to automatically configure and run 54 semi-analytical 3DThesis melt pool simulations, 78 numerical Additive FOAM melt pool simulations, and 3 ExaCA microstructure simulations. The simulated, spatially registered microstructures are then compared directly with electron backscatter diffraction characterization of the corresponding as-built part locations. The resulting simulated microstructure showed variation as a function of process parameters, particularly stripe width; however, the experimental data had little variation between the microstructure texture and grain size resulting from different processing conditions. Analysis of the discrepancies suggest that it is possible a two-phase ferritic-austenitic solidification model is needed to accurately predict grain size and texture for certain stainless steel 316L feedstock compositions under powder bed fusion conditions, providing direction for future research. As illustrated here, due to the number and complexity of the simulations involved in AM process-structure–property predictions, automated methods to connect process data and simulations will remain necessary tools for testing hypotheses and implementing digital twin applications.

Knapp, Gerald L. [Oak Ridge National Laboratory (O↗
DOE OSTI2013

Effects of temperature and pressure on the performance of a solid oxide fuel cell running on steam reformate of kerosene

A button solid oxide fuel cell with a La0.6Sr0.4Co0.2Fe0.8O3 cathode and a nickel-YSZ anode was tested over a range of temperatures from 650 to 800°C and a range of pressures from 101 to 724 kPa. The fuel was simulated steam-reformed kerosene and the oxidant was air. The observed increases in open circuit voltages (OCV) were accurately predicted by the Nernst equation. Kinetics also increased, although the power boost due to kinetics was about two thirds as large as the boost due to OCV. The total power boost in going from 101 to 724 kPa at 750°C and 0.8 volts was 66%. Impedance spectroscopy demonstrated a significant decrease in electrodic losses at elevated pressures. Complex impedance spectra were dominated by a combination of low frequency processes that decreased markedly with increasing pressure. A composite of high-frequency processes also decreased with pressure, but to a lesser extent. An empirical algorithm that accurately predicts the increased fuel cell performance at elevated pressures was developed for our results and was also suitable for some, but not all, data reported in the literature.

Chick, Lawrence A.↗
DOE OSTI2025

Predictive modeling of Néel temperature in austenitic alloys using CALPHAD and data analytics

The Néel temperature is a crucial yet often overlooked parameter in calculating the stacking fault energy (SFE) of austenitic alloys. Several empirical equations have been proposed to estimate the Néel temperature of austenitic alloys, which are then used to calculate the SFE and explain deformation mechanisms. However, these empirical equations, typically derived using linear regression algorithms, are often simplistic and may fail to capture the complex interactions among multiple alloying elements that influence the Néel temperature. Moreover, their applicability is usually limited to specific compositional ranges. In this study, we propose a CALPHAD based approach and develop a surrogate decision tree based regression model capable of capturing the interactions among multiple alloying elements to predict the Néel temperature. Predictions from both the CALPHAD approach and the regression model show close agreement with experimental measurements reported in the literature. In conclusion, the implications of accurate Néel temperature predictions on the calculated SFE and deformation mechanisms are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Surface Reactivity Analysis of the Crude Oil–Brine–Limestone Interface for a Comprehensive Understanding of the Low-Salinity Waterflooding Mechanism

Low-salinity waterflooding (LSWF) has proven to improve oil recovery in carbonate formations through rock wettability alteration, although the underlying mechanism remains elusive. Multivalent ionic exchange and calcite dissolution have usually been investigated using geochemical analysis in secondary coreflooding. In this work, coreflooding, in tertiary mode, coupled with a surface reactivity analysis approach was employed to investigate the interplay of wettability alteration mechanisms such as mineral dissolution, electrostatic bond attraction, and the effect of pH at in situ conditions. Improved oil recovery (IOR) in tertiary mode observed by coreflooding in Indiana limestone rocks showed an ionic strength dependence, that is, reducing brine ionic strength resulted in an increase in oil recovery. Coreflooding results showed that the seawater and low-salinity brines deprived of Mg 2+ ions resulted in the lowest IOR in tertiary mode, indicating the significance of Mg 2+ on IOR in limestone rocks. Similar results were observed through the contact angle measurement showing the limestone rock wettability state dependence on ionic strength and the effect of Mg2+ ions. Surface reactivity analysis showed an increase in solution pH, Ca 2+ and Mg 2+ ions concentration in the effluent solution from the coreflooding in tertiary mode using low salinity brines (about 40 and 20% increase in the effluent composition for Ca 2+ and Mg 2+ , respectively). These changes in solution composition were used to calculate the in situ oil–brine and rock–brine zeta potential using a validated surface complexation model, showing the changes of zeta potential as brine is injected into limestone rocks. The results show that using seawater-like brine in tertiary mode resulted in no mineral dissolution or ionic exchange. However, improved oil recovery (IOR) using such seawater-like brine was due to wettability alteration caused by reduced electrostatic bond attraction associated with Mg 2+ ions [from 2.6 × 10 –13 (mol/m 2 ) 2 for formation water salinity to 1.5 × 10 –13 (mol/m 2 ) 2 for seawater salinity]. Using low-salinity brines in tertiary mode improved oil recovery by mineral dissolution, resulting in oil desorption and an increase in solution pH. Finally, the increase in solution pH also resulted in reduced electrostatic bond attraction which lead to rock wettability alteration using low-salinity brines.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2018

Excitonic Energy Landscape of the Y16F Mutant of the Chlorobium tepidum Fenna–Matthews–Olson (FMO) Complex: High Resolution Spectroscopic and Modeling Studies

We report high-resolution (low-temperature) absorption, emission, and nonresonant/resonant hole-burned (HB) spectra and results of excitonic calculations using a non-Markovian reduced density matrix theory (with an improved algorithm for parameter optimization in heterogeneous samples) obtained for the Y16F mutant of the Fenna–Matthews–Olson (FMO) trimer from the green sulfur bacterium Chlorobium tepidum. We show that the Y16F mutant is a mixture of FMO complexes with three independent low-energy traps (located near 817, 821, and 826 nm), in agreement with measured composite emission and HB spectra. Two of these traps belong to mutated FMO subpopulations characterized by significantly modified low-energy excitonic states. Hamiltonians for the two major subpopulations (Sub 821 and Sub 817 ) provide new insight into extensive changes induced by the single-point mutation in the vicinity of BChl 3 (where tyrosine Y16 was replaced with phenylalanine F16). The average decay time(s) from the higher exciton state(s) in the Y16F mutant depends on frequency and occurs on a picosecond time scale.

59 BASIC BIOLOGICAL SCIENCES↗