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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Atomization and Dispersion of a Liquid Jet Injected Into a Crossflow of Air

In recent years, environmental regulations have become more stringent, requiring lower emissions of mainly nitrogen oxides (NOx), as well as carbon monoxide (CO) and unburned hydrocarbons (UHC). These regulations have forced the gas turbine industry to examine non-conventional combustion strategies, such as the lean burn approach. The reasoning behind operating under lean conditions is to maintain the temperature of combustion near and below temperatures required for the formation of thermal nitric oxide (NO). To be successful, however, the lean processes require careful preparation of the fuel/air mixture to preclude formation of either locally rich reaction zones, which may give rise to NO formation, or locally lean reaction zones, which may give rise to inefficient fuel processing. As a result fuel preparation is crucial to the development and success of new aeroengine combustor technologies. A key element of the fuel preparation process is the fuel nozzle. As nozzle technologies have developed, airblast atomization has been adopted for both industrial and aircraft gas turbine applications. However, the majority of the work to date has focused on prefilming nozzles, which despite their complexity and high cost have become an industry standard for conventional combustion strategies. It is likely that the new strategies required to meet future emissions goals will utilize novel fuel injector approaches, such as radial injection. This thesis proposes and demonstrates an experiment to examine, on a mechanistic level (i.e., the physics of the action), the processes associated with the atomization, evaporation, and dispersion of a liquid jet introduced, from a radial, plain-jet airblast injector, into a crossflow of air. This understanding requires the knowledge not only of what factors influence atomization, but also the underlying mechanism associated with liquid breakup and dispersion. The experimental data acquired identify conditions and geometries for improved performance of radial airblast injectors.

Seay, J. E.↗
NASA NTRS1997

Kinetics of the Reactions of F((sup 2)P) and Cl((sup 2)P) with HNO3

The kinetics of the reactions of HNO3 with fluorine (k(sub 1)) and Chlorine (k(sub 2)) atoms have been studied by using a time-resolved long-path laser absorption technique to monitor the appearance of product NO3 radicals following 351-nm pulsed laser photolysis of X2/HNO3/He mixtures (X = F,Cl). Absolute rate coefficients for the F((sup 2)P) + HNO reaction have been determined over the temperature range 260-373 K. Between 260 and 320 K, the data are adequately represented by the Arrhenius expression k(sub 1)(T) = (6.0 +/- 2.6) x 10(exp -12) exp[(40 +/- 120)/T]cu cm/(molecule.s). Between 335 and 373 K, the rate coefficient is found to be (2.0 +/- 0.3) x 10(exp -11)cu cm/(molecule.s) independent of temperature. The observed temperature dependence suggests that reaction proceeds via competing direct abstraction and complex pathways. No NO3 production was observed in the experiments with X equals Cl, thus establishing that k(sub 2)(298 K) is less than 2 x 10(exp -16) cu cm/(molecule.s). The Cl((sup 2)P) + HNO reaction was also investigated by using a pulsed laser photolysis-resonance fluorescence technique to monitor the decay of Cl((sup 2)P). Upper limit values for k(sub 2) obtained from these experiments, in units of 10(exp -16)cu cm/(molecule.s), are 13 at 298 K and 10 at 400 K.

Wine, P. H.↗
DOE OSTI2025

Interplay of surface energy and rheology in biopolymer soil enhancement

Biopolymers such as xanthan gum (XG) and locust bean gum (LBG) hold great potential as eco-friendly alternative soil binders. In this work, we investigated the impact of XG/LBG mixtures on the unconfined compressive strength (UCS) of sand. The high strength of dry biopolymer/sand arises from the cohesion between solid polymer films and sand particles which supported by work of adhesion calculation and soil mechanics measurement. LBG exhibits much lower sand reinforcement efficacy because polymers unevenly distributed within sand matrix. The formation of a core-shell structure in LBG/sand is an interplay of surface free energy and viscoelastic properties of polymer solutions. This structure is altered when LBG mixed with XG at varying ratios as those physical properties changed due to the complexity of polymer chains association. By probing these factors, we aim to elucidate the role of surface energies and polymer physics in governing the strength of the sand/polymer network, thereby contributing to a more comprehensive understanding polymer-sand interface. The low strength of gels (G’ ∼10Pa) cannot solely account for the increased UCS of wet sand over 10 kPa. Instead, the high strength of biopolymer/sand is more likely derived from the granular particles with biopolymers as solid glue.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Mapping Urban Expansion Across North America Using Multi-Temporal Landsat and Nighttime Lights Data

Urban expansion and the associated changes in land cover have important climatic, hydrologic, biophysical and ecologic and socio-economic impacts on the environment. Yet, despite todays abundance of remote sensing data, an automated characterization of large-scale historical changes in urban spatial extent remains a challenge due to the inherent complexity and variability of the urban environment, the lack of a spectral signature unique to urban land cover, and the absence of an unambiguous definition of what is urban versus non-urban.Here we present a consistent, robust, scalable, physically- based methodology for characterization of urban expansion using Landsat observations. We use atmospherically corrected Landsat Global Land Survey time series, Web-enabled Landsat data time series, DMSP-OLS and NPP-VIIRS nighttime lights, for mapping the built-up and vegetated components of urban settlements at 30m resolution through multi- temporal standardized spectral mixture analysis. The methodology is tested and validated over the North American continent where it provides a first quantification of urban expansion and vegetation abundance changes from 1990 to 2010.

Milesi, Cristina↗
DOE OSTI2023

Intensity of sample processing methods impacts wastewater SARS-CoV-2 whole genome amplicon sequencing outcomes

Wastewater SARS-CoV-2 surveillance has been deployed since the beginning of the COVID-19 pandemic to monitor the dynamics in virus burden in local communities. Genomic surveillance of SARS-CoV-2 in wastewater, particularly efforts aimed at whole genome sequencing for variant tracking and identification, are still challenging due to low target concentration, complex microbial and chemical background, and lack of robust nucleic acid recovery experimental procedures. The intrinsic sample limitations are inherent to wastewater and are thus unavoidable. Here, we use a statistical approach that couples correlation analyses to a random forest-based machine learning algorithm to evaluate potentially important factors associated with wastewater SARS-CoV-2 whole genome amplicon sequencing outcomes, with a specific focus on the breadth of genome coverage. We collected 182 composite and grab wastewater samples from the Chicago area between November 2020 to October 2021. Samples were processed using a mixture of processing methods reflecting different homogenization intensities (HA + Zymo beads, HA + glass beads, and Nanotrap), and were sequenced using one of the two library preparation kits (the Illumina COVIDseq kit and the QIAseq DIRECT kit). Technical factors evaluated using statistical and machine learning approaches include sample types, certain sample intrinsic features, and processing and sequencing methods. The results suggested that sample processing methods could be a predominant factor affecting sequencing outcomes, and library preparation kits was considered a minor factor. Finally, a synthetic SARS-CoV-2 RNA spike-in experiment was performed to validate the impact from processing methods and suggested that the intensity of the processing methods could lead to different RNA fragmentation

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

A multi-omics approach to lignocellulolytic enzyme discovery reveals a new ligninase activity from Parascedosporium putredinis NO1

Lignocellulose, the structural component of plant cells, is a major agricultural byproduct and the most abundant terrestrial source of biopolymers on Earth. The complex and insoluble nature of lignocellulose limits its conversion into value-added commodities, and currently, efficient transformation requires expensive pretreatments and high loadings of enzymes. In this work, we report on a fungus from the Parascedosporium genus, isolated from a wheat-straw composting community, that secretes a large and diverse array of carbohydrate-active enzymes (CAZymes) when grown on lignocellulosic substrates. We describe an oxidase activity that cleaves the major β-ether units in lignin, thereby releasing the flavonoid tricin from monocot lignin and enhancing the digestion of lignocellulose by polysaccharidase mixtures. We show that the enzyme, which holds potential for the biorefining industry, is widely distributed among lignocellulose-degrading fungi from the Sordariomycetes phylum.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Plasma-Assisted Pre-Chamber Ignition System for Highly Dilute Stoichiometric Heavy-Duty Natural Gas Engines (Final Technical Report)

This project explored advanced ignition technologies to significantly enhance efficiency and reduce operating costs for heavy-duty natural gas engines operating at stoichiometric conditions, while meeting ultra-low NOx emission standards. The main goal was to develop and validate a plasma-assisted pre-chamber ignition system that could deliver at least a 2% increase in brake thermal efficiency (BTE) and a 4% decrease in total cost of ownership (TCO) compared to a typical multi-cylinder engine with three-way catalyst aftertreatment, ensuring compatibility with the expected 2027 EPA/CARB regulations. In the first half of the project, the research team concentrated on developing and testing plasma-assisted pre-chamber ignition using nanosecond pulsed discharges. Extensive experiments were conducted in an optically accessible rapid-compression and expansion machine, a constant-volume chamber, and an optical single-cylinder engine. Experiments were coupled with CFD simulations. The work produced unique insights into pre-chamber flame formation, jet ignition, dilution effects, and flame quenching at pressures, temperatures, and dilution levels relevant to engines. Although plasma-assisted ignition showed promise in controlled lab settings, the research also identified fundamental and practical challenges when applying this technology to real engine conditions. Midway through the project, a crucial pivot was made, guided by three key findings. First, the power electronics required for nanosecond plasma discharges were found to be too costly for commercial use, undermining the project’s cost-of-ownership goals. Second, nanosecond plasma ignition was highly sensitive to turbulent flow in the pre-chamber, resulting in lower ignition reliability than traditional spark under engine-like conditions. Third, achieving a truly diffuse low-temperature plasma at high pressures near top dead center was not possible, reducing the anticipated chemical enhancement benefits. These results collectively suggested that continuing with plasma-assisted ignition was unlikely to meet both efficiency and cost objectives. In response, the project shifted focus to a more realistic approach: enhancing traditional spark-based pre-chamber ignition with significantly less spark energy. Using insights gained earlier in the project, the team redesigned the pre-chamber to maintain high dilution tolerance and quick combustion, even with lower ignition energy. Testing confirmed that with optimized pre-chamber design and combustion timing, a lower-energy spark could reliably ignite highly diluted stoichiometric mixtures, reduce burn time, and boost thermal efficiency. Final engine testing and techno-economic analysis verified that this revised approach successfully achieved the project goals. The optimized pre-chamber ignition system provided over a 2% increase in calculated brake thermal efficiency compared to the baseline engine. Notably, the lower ignition energy and simplified hardware reduced component stress, extended maintenance intervals, and lowered the total cost of ownership. When used with stoichiometric operation and traditional three-way aftertreatment, the system remained compatible with near-zero NOx emissions targets without increasing cost or complexity in the emissions control system. In summary, although the project deviated from its initial plasma-assisted ignition idea, the work produced a more practical and commercially viable solution. The results show that precisely optimized, low-energy pre-chamber spark ignition can significantly improve efficiency and reduce overall ownership costs for heavy-duty natural gas engines. This directly aligns with DOE goals for cleaner, more efficient, and cost-effective transportation technologies.

03 NATURAL GAS↗
NASA NTRS1974

Ion implantation effects in 'cosmic' dust grains

Cosmic dust grains, whatever their origin may be, have probably suffered a complex sequence of events including exposure to high doses of low-energy nuclear particles and cycles of turbulent motions. High-voltage electron microscope observations of micron-sized grains either naturally exposed to space environmental parameters on the lunar surface or artificially subjected to space simulated conditions strongly suggest that such events could drastically modify the mineralogical composition of the grains and considerably ease their aggregation during collisions at low speeds. Furthermore, combined mass spectrometer and ionic analyzer studies show that small carbon compounds can be both synthesized during the implantation of a mixture of low-energy D, C, N ions in various solids and released in space by ion sputtering.

Bibring, J. P.↗
NASA NTRS2012

Using Statistical Multivariable Models to Understand the Relationship Between Interplanetary Coronal Mass Ejecta and Magnetic Flux Ropes

In-situ measurements of interplanetary coronal mass ejections (ICMEs) display a wide range of properties. A distinct subset, "magnetic clouds" (MCs), are readily identifiable by a smooth rotation in an enhanced magnetic field, together with an unusually low solar wind proton temperature. In this study, we analyze Ulysses spacecraft measurements to systematically investigate five possible explanations for why some ICMEs are observed to be MCs and others are not: i) An observational selection effect; that is, all ICMEs do in fact contain MCs, but the trajectory of the spacecraft through the ICME determines whether the MC is actually encountered; ii) interactions of an erupting flux rope (PR) with itself or between neighboring FRs, which produce complex structures in which the coherent magnetic structure has been destroyed; iii) an evolutionary process, such as relaxation to a low plasma-beta state that leads to the formation of an MC; iv) the existence of two (or more) intrinsic initiation mechanisms, some of which produce MCs and some that do not; or v) MCs are just an easily identifiable limit in an otherwise corntinuous spectrum of structures. We apply quantitative statistical models to assess these ideas. In particular, we use the Akaike information criterion (AIC) to rank the candidate models and a Gaussian mixture model (GMM) to uncover any intrinsic clustering of the data. Using a logistic regression, we find that plasma-beta, CME width, and the ratio O(sup 7) / O(sup 6) are the most significant predictor variables for the presence of an MC. Moreover, the propensity for an event to be identified as an MC decreases with heliocentric distance. These results tend to refute ideas ii) and iii). GMM clustering analysis further identifies three distinct groups of ICMEs; two of which match (at the 86% level) with events independently identified as MCs, and a third that matches with non-MCs (68 % overlap), Thus, idea v) is not supported. Choosing between ideas i) and iv) is more challenging, since they may effectively be indistinguishable from one another by a single in-situ spacecraft. We offer some suggestions on how future studies may address this.

Riley, P.↗
DOE OSTI2022

Beyond Galaxy Bimodality: The Complex Interplay between Kinematic Morphology and Star Formation in the Local Universe

It is generally assumed that galaxies are a bimodal population in both star formation and structure; star-forming galaxies are disks, while passive galaxies host large bulges or are entirely spheroidal. Here we test this scenario by presenting a full census of the kinematic morphologies of a volume-limited sample of galaxies in the local universe extracted from the MaNGA galaxy survey. We measure the integrated stellar line-of-sight velocity to velocity dispersion ratio (V/σ) for 4574 galaxies in the stellar mass range 9.75 < logM $\star$ [M ⊙ ] < 11.75. We show that at fixed stellar mass, the distribution of V/σ is not bimodal, and that a simple separation between fast and slow rotators is oversimplistic. Fast rotators are a mixture of at least two populations, referred to here as dynamically cold disks and intermediate systems, with disks dominating in both total stellar mass and number. When considering star-forming and passive galaxies separately, the star-forming population is almost entirely made up of disks, while the passive population is mixed, implying an array of quenching mechanisms. Passive disks represent ~30% (both in number and mass) of passive galaxies, nearly a factor of two higher than that of slow rotators, reiterating that these are an important population for understanding galaxy quenching. These results paint a picture of a local universe dominated by disky galaxies, most of which become somewhat less rotation-supported upon or after quenching. While spheroids are present to a degree, they are certainly not the evolutionary end point for the majority of galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Supported Organochromium Ethylene Oligomerization Enabled by Surface Lithiation

Here, in this work, supported organochromium ethylene polymerization catalysts have been tuned to mediate ethylene oligomerization via surface lithiation, which provides a generalizable protocol to control stereoelectronics and redox states of surface organometallic active sites. The homoleptic chromium(IV) alkyl complex Cr(CH 2 SiMe 3 ) 4 was grafted on high-surface-area anatase titania (TiO 2 ) nanoparticles as well as on silica to produce Cr/TiO 2 and Cr/SiO 2 , respectively. Treatment of these materials with excess n-butyllithium led to the reduced chromium complexes Cr/Li x TiO 2 and Cr/Li/SiO 2 , each of which still retains one hydrocarbyl ligand on chromium. A set of heterogeneous complexes were studied by electron paramagnetic resonance and X-ray absorption spectroscopy, which indicate a reduction in the oxidation state of the major chromium species to Cr II upon lithiation. Cr/Li x TiO 2 converts ethylene to hexenes with a high selectivity (>80%), which was persistent over 10 days at 80 °C, achieving >950 turnovers. The exclusive formation of C 4 and C 6 olefins, preferring the trimerization product, without a statistical (Flory–Schulz) distribution is characteristic of the oxidative cyclization oligomerization mechanism rather than the traditional Cossee–Arlman mechanism, whereas Cr/Li/SiO 2 produced a mixture of trimerization and polymerization products, suggesting site heterogeneity in the silica-based material. On the other hand, the unreduced chromium(IV) materials as well as low lithium-containing Cr/Li x TiO 2 (x < 0.16) exclusively produced ultrahigh molecular weight polyethylene, determined by differential scanning calorimetry and gel permeation chromatography analysis, likely formed via a linear-insertion mechanism, with a crossover from the polymerization to oligomerization regime observed at ~16% Li intercalation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Structure studies of 13 Be from the 12 Be ⁢(𝑑,𝑝) reaction in inverse kinematics on a solid deuteron target

The low-lying structure of 13 Be has remained an enigma for decades. Despite numerous experimental and theoretical studies, large inconsistencies remain. Being both unbound and one neutron away from 14 Be, the heaviest bound beryllium nucleus, 13 Be is difficult to study through simple reactions with weak radioactive-ion beams or more complex reactions with stable-ion beams. Here, we present the results of a study using the 12 Be (𝑑,𝑝)⁢ 13 Be reaction in inverse kinematics using a 9.5 MeV per nucleon 12 Be beam from the ISAC-II facility. The solid deuteron target of IRIS was used to achieve an increased areal thickness compared to conventional deuterated polyethylene targets. The 𝑄-value spectrum below −4.4 MeV was analyzed using a Bayesian method with geant4 simulations. A three-point angular distribution with the same 𝑄-value gate was fit with a mixture of 𝑠- and 𝑝-wave, 𝑠- and 𝑑-wave, or pure 𝑝-wave transfer. The 𝑄-value spectrum was also compared with geant simulations obtained using the energies and widths of states reported in four previous works. As a result, it was found that our results are incompatible with works that revealed a wide 5/2 + resonance but shows better agreement with ones that reported a narrower width.

6 ≤ A ≤ 19↗
DOE OSTI2023

Technical Lignin Fractionation: A Powerful Tool for Lignin Structure Homogenization and Its Application

Extracted lignin as a by-product of pulping and bio-refining processes is the main available bio-phenolic polymer. The structural complexity, polydispersity, and black color of lignin are the main limiting factors for its application. Preparation of lignin with lower structural complexity and polydispersity through lignin fractionation is one of the primary solutions to engineer lignin into a value-added material. Sequential lignin fractionation was developed based on pH reduction from alkaline to acidic using mineral acids and was recently optimized using carbon dioxide as a pH controller. The partial solubility of lignin in organic solvents is another promising method for lignin fractionation. Organic solvents with different polarity and solubility factors are able to fractionate lignin, yielding a more homogeneous chemical structure. As a modification of the lignin fractionation process, the use of solvents, water/organic solvent mixtures, such as alcohols, and acetic acid from room to high temperature has been proposed as a greener method for lignin fractionation. Using membrane technology is another promising method and current results indicate its good potential for lignin recovery and fractionation.

Sadeghifar, Hasan↗
NASA NTRS1985

Contribution of tonal components to the overall loudness, annoyance and noisiness of noise: Relation between single tones and noise spectral shape

A large scale laboratory investigation of loudness, annoyance, and noisiness produced by single-tone-noise complexes was undertaken to establish a broader data base for quanitification and prediction of perceived annoyance of sounds containing tonal components. Loudness, annoyance, and noisiness were distinguished as separate, distinct, attributes of sound. Three different spectral patterns of broadband noise with and without added tones were studied: broadband-flat, low-pass, and high-pass. Judgments were obtained by absolute magnitude estimation supplement by loudness matching. The data were examined and evaluated to determine the potential effects of (1) the overall sound pressure level (SPL) of the noise-tone complex, (2) tone SPL, (3) noise SPL, (4) tone-to-noise ratio, (5) the frequency of the added tone, (6) noise spectral shape, and (7) subjective attribute judged on absolute magnitude of annoyance. Results showed that, in contrast to noisiness, loudness and annoyance growth behavior depends on the relationship between the frequency of the added tone and the spectral shape of the noise. The close correspondence between the frequency of the added tone and the spectral shape of the noise. The close correspondence between loundness and annoyance suggests that, to better understand perceived annoyance of sound mixtures, it is necessary to relate the results to basic auditory mechanisms governing loudness and masking.

Hellman, R. P.↗
NASA NTRS1989

New insights in the photochemistry of grain mantles: The identification of the 4.62 and 6.87 micron bands

The mid-IR spectral region of molecular clouds is known to show the fingerprints of molecules frozen in the icy mantles of the interstellar grains. To study the complex chemical and physical interactions on the ice mantles accreted on grains in molecular clouds numerous UV irradiation and diffusion experiments were performed. The irradiation of binary ices was studied. Using isotopic labelling on NH3/CO and NH3/O2 ices numerous compounds were identified, of which OCN(-), NO2(-), NO3(-), and NH4(+) ions reveal a new type of chemical reactions. It appeared that these compounds were formed by proton transfer reactions induced by the interaction between an acid (HNCO, HNO2, HNO3) and a base (NH3) through a hydrogen bond. This mechanism was confirmed by a study of photolyzed diluted argon mixtures. The main astrophysically relevant data from the overall study are presented. The 4.62 micron band in W33A can be reproduced with NH3/CO containing irradiated ices and was identified with OCN(-). The 6.87 micron band in W33A and other photostellar objects is reproduced with NH3/O2 containing ices and is identified with NH4(+).

Grim, Ruud↗
NASA NTRS2000

XMM-Newton Observations of NGC 253: Resolving the Emission Components in the Disk and Nuclear Area

We describe the first XMM-Newton observations of the starburst galaxy NGC 253. As known from previous X-ray observations, NGC 253 shows a mixture of extended (disk and halo) and point-source emission. The high XMM-Newton throughput allows for the first time a detailed investigation of the spatial, spectral and variability properties of these components simultaneously. We detect a bright X-ray transient approx. 70 sec SSW of the nucleus and show the spectrum and light curve of the brightest point source (approx. 30 sec S of the nucleus, most likely a black-hole X-ray binary, BHXRB). The unprecedented combination of RGS and EPIC also sheds new light on the emission of the complex nuclear region, the X-ray plume and the disk diffuse emission. In particular, EPIC images reveal that the limb-brightening of the plume is mostly seen in higher ionization emission lines, while in the lower ionization lines, and below 0.5 keV, the plume is more homo- geneously structured, pointing to new interpretations as to the make up of the starburst-driven outflow. Assuming that type IIa supernova remnants (SNRs) are mostly responsible for the E greater than 4 keV emission, the detection with EPIC of the 6.7 keV line allows us to estimate a supernova rate within the nuclear starburst of 0.2 /yr.

Pietsch, W.↗
NASA NTRS2003

A First Attempt to Simulate the Natural Formation of Meteoritic Organics

Our working hypothesis in these experiments is that meteoritic organics are a mixture of materials made both in the interstellar medium and in the solar nebula that were further processed within meteorite parent bodies to produce what we see today. The material synthesized in the pre-solar environment is currently under study in several laboratories, though to our knowledge none are investigating the changes that might occur as the result of metamorphic processes on the parent body itself. Material made in the Solar Nebula results from a Fischer-Tropsch type (FTT) synthesis as CO and H2 react on grain surfaces to make methane, as well as more complex species. The products of these reactions using natural catalysts have been well-studied and a calculation of the potential efficiency of FTT reactions in the solar nebula demonstrates that they could contribute significantly to the composition of material near 3 AU.

Gardner, Kathryn↗
DOE OSTI2023

Computing the Relative Affinity of Chlorophylls a and b to Light-Harvesting Complex II

In plants and algae, the primary antenna protein bound to photosystem II is light-harvesting complex II (LHCII), a pigment–protein complex that binds eight chlorophyll (Chl) a molecules and six Chl b molecules. Chl a and Chl b differ only in that Chl a has a methyl group (–CH 3 ) on one of its pyrrole rings, while Chl b has a formyl group (–CHO) at that position. This blue-shifts the Chl b absorbance relative to Chl a . It is not known how the protein selectively binds the right Chl type at each site. Knowing the selection criteria would allow the design of light-harvesting complexes that bind different Chl types, modifying an organism to utilize the light of different wavelengths. The difference in the binding affinity of Chl a and Chl b in pea and spinach LHCII was calculated using multiconformation continuum electrostatics and free energy perturbation. Both methods have identified some Chl sites where the bound Chl type ( a or b ) has a significantly higher affinity, especially when the protein provides a hydrogen bond for the Chl b formyl group. However, the Chl a sites often have little calculated preference for one Chl type, so they are predicted to bind a mixture of Chl a and b . The electron density of the spinach LHCII was reanalyzed, which, however, confirmed that there is negligible Chl b in the Chl a -binding sites. Finally, it is suggested that the protein chooses the correct Chl type during folding, segregating the preferred Chl to the correct binding site.

chemical calculations↗