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DOE OSTI2021

Geometrical-Based Generative Adversarial Network to Enhance Digital Rock Image Quality

X-ray microcomputed tomography (micro-CT) is a common tool for the study of porous media structures and properties. High-quality micro-CT data are required to accurately capture pore structures. Acquiring high-quality micro-CT data, however, is not always possible, owing to application limitations and experimental constraints. Therefore, we propose a geometrical-based generative adversarial network (GAN) to rapidly restore noisy micro-CT images to their clean counterparts. The training data and related ground-truth (GT) data are scanned for 7 min and 9.5 h, respectively. To evaluate the performance of the geometrical-based GAN, a 6003 voxel image that has never been used for training is reconstructed and compared with the corresponding GT image. Histogram matching and linear normalization are implemented to adjust the histogram of the reconstructed image to that of the GT image. A watershed-based segmentation method is then applied to delineate pore and solid phases. Lastly, we measure the Minkowski functionals and petrophysical properties, including absolute permeability, pore size distribution, drainage capillary pressure-saturation curve, and imbibition relative permeability, to estimate the physical accuracy of the denoised image. The results show that the proposed geometrical-based GAN can accurately restore noisy micro-CT data. By reducing the scanning time from 9.5 h to 7 min, the expenditure of collecting micro-CT can be decreased significantly. This is particularly important for applications where time-lapse images of a dynamic process are required, high-throughput imaging is necessary for real-time data analysis, or where the quantification of large sample volumes is required.

58 GEOSCIENCES↗

DOE OSTI2024

Exploring the impact of the local environment on charge transfer states at molecular donor-acceptor heterojunctions

This program explored a broad range of charge transfer (CT) states in organic solar cells with the goal of understanding how molecular energetics, structure, and morphology influence CT state energy and dynamics, and how this in turn influences solar cell performance. We identified new types of delocalized CT states at ordered molecular heterojunctions, determined the factors that dictate CT state energetic disorder in bulk heterojunctions, determined that hot CT state dissociation is negligible for most systems, that the occupation of CT states is generally non-thermal in disordered heterojunctions, and that quasi-equilibrium generally does not hold in organic solar cells. These findings allowed us to demonstrate the lowest loss in potential of any organic solar cell to date and provide valuable guidance for designing higher efficiency organic solar cells in the future.

14 SOLAR ENERGY↗

DOE OSTI2020

Data from: No‐till establishment improves the climate benefit of bioenergy crops on marginal grasslands

Expanding biofuel production is expected to accelerate the conversion of unmanaged marginal lands to meet biomass feedstock needs. Greenhouse gas production during conversion jeopardizes ensuing climate benefits, but most research to date has focused only on conversion to annual crops and only following tillage. Here we report the global warming impact of converting USDA Conservation Reserve Program (CRP) grasslands to three types of bioenergy crops using no-till (NT) versus conventional tillage (CT). In three CRP fields planted to continuous corn, switchgrass, or restored prairie we established replicated NT and CT plots. For the two years following an initial soybean year in all fields, we found that, on average, NT conversion reduced nitrous oxide (N2O) emissions by 50% and carbon dioxide (CO2) emissions by 20% compared to CT conversion. Differences were higher in year 1 than in year 2 in the continuous corn field, and in the two perennial systems the differences disappeared after year 1. In all fields net CO2 emissions (as measured by eddy covariance) were positive for the first two years following CT establishment, but following NT establishment net CO2 emissions were close to zero or negative, indicating net C sequestration. Overall, NT improved the global warming impact of biofuel crop establishment following CRP conversion by over 20-fold compared to CT (-6.01 Mg CO2e ha-1 yr-1 for NT vs. -0.25 Mg CO2e ha-1 yr-1 for CT, on average). We also found that IPCC estimates of N2O emissions (as measured by static chambers) greatly underestimated actual emissions for converted fields regardless of tillage. Policies should encourage adoption of NT for converting marginal grasslands to perennial bioenergy crops in order to reduce carbon debt and maximize climate benefits.

09 BIOMASS FUELS↗

NASA NTRS2001

High Power Thruster Based on Inductive Magnetized Plasmoid Acceleration

Regardless of the power source, deep space missions will require both high specific impulse (greater than 500 s) and high thrust power (greater than 100kW). These high Isp thrusters will need to have high electrical efficiency (approx. 90%) and low specific mass (alpha approximately less than 10 kg/kW) as well. Additionally they should have high thrust to allow greater mission flexibility. All these requirements can potentially be achieved with the pulsed formation and acceleration of magnetically self-confined plasmoids commonly referred to as compact toroids (CTs). An electromagnetic plasma thruster based on CT acceleration makes an ideal candidate for a high power, high Isp thruster, since the CT is magnetically isolated from the accelerator so that there is no contact between the propellant and the accelerator. The transfer of momentum to the CT occurs through an electromagnetic interaction with the magnetic field. By maintaining an axial magnetic field gradient across it, the directed velocity of the CT can be increased indefinitely. In previous experiments carried out at the University of Washington, CT's of near milligram mass were accelerated to velocities of 250 km/s in a single pulse. The ejection of the plasmoid by an external axial field also avoids the serious problem of detachment, which would occur in thrusters that employ a magnetic mirror or magnetic nozzle. To employ the CT for propulsion, one must design, construct and test a plasma source that is capable of generating a self-confined plasma inductively, and to do it repeatedly at a sufficiently high rep rate. A repetitively pulsed 100 kW level FRC thruster was built and was operated for short bursts at a 10 kHz rep rate and will be described. Another regime for the FRC thruster however is to produce an FRC in a more conventional manner at high voltage and magnetic field. With the large energy transfer with each pulse, the rep rate for this approach is much lower (approximately 100 Hz). This is the approach that is being evaluated at MSFC in the FAST experiment. The purpose of this experiment is to build an FRC thruster, measure its performance characteristics e.g. specific impulse, thrust, and efficiency. This experiment will also be described as well as various mission scenarios that that are well matched for this type of propulsion.

Slough, John↗

NASA NTRS1998

Myogenin, MyoD, and myosin expression after pharmacologically and surgically induced hypertrophy

The relationship between myogenin or MyoD expression and hypertrophy of the rat soleus produced either by clenbuterol and 3,3', 5-triiodo-L-thyronine (CT) treatment or by surgical overload was examined. Mature female rats were subjected to surgical overload of the right soleus with the left soleus serving as a control. Another group received the same surgical treatment but were administered CT. Soleus muscles were harvested 4 wk after surgical overload and weighed. Myosin heavy chain isoforms were separated by using polyacrylamide gel electrophoresis while myogenin and MyoD expression were evaluated by Northern analysis. CT and functional overload increased soleus muscle weight. CT treatment induced the appearance of the fast type IIX myosin heavy chain isoform, depressed myogenin expression, and induced MyoD expression. However, functional overload did not alter myogenin or MyoD expression in CT-treated or non-CT-treated rats. Thus pharmacologically and surgically induced hypertrophy have differing effects on myogenin and MyoD expression, because their levels were associated with changes in myosin heavy chain composition (especially type IIX) rather than changes in muscle mass.

NASA Discipline Musculoskeletal↗

NASA NTRS2004

Space Shuttle Crawler Transporter Vibration Analysis in Support of Rollout Fatigue Load Spectra Verification Program

The Crawler Transporter (CT), designed and built for the Apollo Program in the 1960's and surpassing its initial operational life, has become an integral part of the Space Shuttle Program (SSP). The CT transports the Space Shuttle Vehicle (SSV) stack, atop the Mobile Launch Platform (MLP), from the Vehicle Assembly Building (VAB) to the launch pad. This support structure provides hydraulic jacking, leveling and load equalization for the 12 million pound stack on its 3.5-5.0 mile rollout to the launch pad. Major elements of the SSV, consisting of the orbiter, solid rocket boosters (SRB) and external tank (ET) have required fatigue analyses as part of the mission life certification. Compared to rollout vibration, the SSV sees relatively high vibration loads during launch, ascent, descent and landing phases of the mission. Although preliminary measured SRB vibration levels during rollout were of low amplitude and frequency, the duration of the rollout phase is typically high, from 5-6 hours. As part of an expanded mission life assessment, additional certification effort was initiated to define fatigue load spectra for rollout. This study addresses the CT vibration analyses in support of the rollout fatigue study. Structural models developed for modal and vibration analyses were used to identify unique CT, CT/MLP and CT/MLP/SRB vibration characteristics for comparison to instrumented rollout tests. Whereas the main structural and vibration characteristics of the SSV are well defined, minimum analytical and vibration test data on the Crawler Transporter were available. Unique vibration characteristics of the CT are attributable to the drive mechanism, hydraulic jacking system, structural framing and the CT-to-MLP support pad restraints. Initial tests performed on the CT/MLP/SRB configuration showed reasonable correlation with predicted mode shapes and frequencies.

Margasahayam, Ravi N.↗

NASA NTRS2014

X-Ray Micro-Computed Tomography of Apollo Samples as a Curation Technique Enabling Better Research

X-ray micro-computed tomography (micro-CT) is a technique that has been used to research meteorites for some time and many others], and recently it is becoming a more common tool for the curation of meteorites and Apollo samples. Micro-CT is ideally suited to the characterization of astromaterials in the curation process as it can provide textural and compositional information at a small spatial resolution rapidly, nondestructively, and without compromising the cleanliness of the samples (e.g., samples can be scanned sealed in Teflon bags). This data can then inform scientists and curators when making and processing future sample requests for meteorites and Apollo samples. Here we present some preliminary results on micro-CT scans of four Apollo regolith breccias. Methods: Portions of four Apollo samples were used in this study: 14321, 15205, 15405, and 60639. All samples were 8-10 cm in their longest dimension and approximately equant. These samples were micro-CT scanned on the Nikon HMXST 225 System at the Natural History Museum in London. Scans were made at 205-220 kV, 135-160 microamps beam current, with an effective voxel size of 21-44 microns. Results: Initial examination of the data identify a variety of mineral clasts (including sub-voxel FeNi metal grains) and lithic clasts within the regolith breccias. Textural information within some of the lithic clasts was also discernable. Of particular interest was a large basalt clast (approx.1.3 cc) found within sample 60639, which appears to have a sub-ophitic texture. Additionally, internal void space, e.g., fractures and voids, is readily identifiable. Discussion: It is clear from the preliminary data that micro-CT analyses are able to identify important "new" clasts within the Apollo breccias, and better characterize previously described clasts or igneous samples. For example, the 60639 basalt clast was previously believed to be quite small based on its approx.0.5 sq cm exposure on the surface of the main mass. These scans show the clast to be approx.4.5 g, however (assuming a density of approx.3.5 g/cc). This is large enough for detailed studies including multiple geo-chronometers. This basalt clast is of particular interest as it is the largest Apollo 16 basalt, and it is the only mid-TiO2 basalt in the Apollo sample suite. By identifying the location of interesting clasts or grains within a sample, we will be able to make more informed decisions about where to cut a sample in order to best expose clasts of interest for future study. Moreover, knowing the location of internal defects (e.g., fractures) will allow more precise chipping and extraction of clasts or grains. By combining micro-CT scans with compositional techniques like micro x-ray fluorescence (particularly on sawn slabs), we will be able to provide even more comprehensive information to scientists trying to best select samples that fit their scientific needs.

Ziegler, R. A.↗

NASA NTRS2015

Determining the Covering Factor of Compton-Thick Active Galactic Nuclei with NuSTAR

The covering factor of Compton-thick (CT) obscuring material associated with the torus in active galactic nuclei (AGNs) is at present best understood through the fraction of sources exhibiting CT absorption along the line of sight (N(sub H) greater than 1.5 x 10(exp 24) cm(exp −2)) in the X-ray band, which reveals the average covering factor. Determining this CT fraction is difficult, however, due to the extreme obscuration. With its spectral coverage at hard X-rays (greater than 10 keV), Nuclear Spectroscopic Telescope Array (NuSTAR) is sensitive to the AGNs covering factor since Compton scattering of X-rays off optically thick material dominates at these energies. We present a spectral analysis of 10 AGNs observed with NuSTAR where the obscuring medium is optically thick to Compton scattering, so-called CT AGNs. We use the torus models of Brightman and Nandra that predict the X-ray spectrum from reprocessing in a torus and include the torus opening angle as a free parameter and aim to determine the covering factor of the CT gas in these sources individually. Across the sample we find mild to heavy CT columns, with N(sub H) measured from 10(exp 24) to 10(exp 26) cm(exp −2), and a wide range of covering factors, where individual measurements range from 0.2 to 0.9. We find that the covering factor, f(sub c), is a strongly decreasing function of the intrinsic 2-10 keV luminosity, L(sub X), where f(sub c) = (−0.41 +/- 0.13)log(sub 10)(L(sub X)/erg s(exp −1))+18.31 +/- 5.33, across more than two orders of magnitude in L(sub X) (10(exp 41.5) - 10(exp 44) erg s(exp −1)). The covering factors measured here agree well with the obscured fraction as a function of LX as determined by studies of local AGNs with L(sub X) greater than 10(exp 42.5) erg s(exp −1).

NGC 4945↗

NASA NTRS2018

Required Time of Arrival as a Control Mechanism to Mitigate Uncertainty in Arrival Traffic Demand Management

The objective of this study is to explore the use of Required Time of Arrival (RTA) capability on the flight deck as a control mechanism on arrival traffic management to improve traffic delivery accuracy by mitigating the effect of traffic demand uncertainty. The uncertainties are caused by various factors, such as departure error due to the difference between scheduled departure and the actual take-off time. A simulation study was conducted using the Multi Aircraft Control System (MACS) software, a comprehensive research platform developed in the Airspace Operations Laboratory (AOL) at NASA Ames Research Center. The Crossing Time (CT) performance (i.e. the difference between target crossing time and actual crossing time) of the RTA for uncertainty mitigation during cruise phase was evaluated under the influence of varying two main factors: wind severity (heavy wind vs. mild wind), and wind error (1 hour, 2 hours, and 5 hours wind forecast errors). To examine the CT performance improvement made by the RTA, the comparison to the CT of the aircraft that were not assigned with RTA (Non-RTA) under the influence of the selected factors was also made. The Newark Liberty International Airport (EWR) was chosen for this study. A total 66 inbound traffic to the EWR (34 of them were airborne when the simulation was initiated, 32 were pre-departures at that time) was simulated, where the pre-scripted departure error was assigned to each pre-departure (61 conform to their Expected Departure Clearance Time, which is +-300 seconds of their scheduled departure time). The results of the study show that the delivery accuracy improvement can be achieved by assigning RTA, regardless of the influence of the selected two factors (the wind severity and the wind information inaccuracy). Across all wind variances, 66.9 (265 out of 396) of the CT performance of the RTA assigned aircraft was within +- 60 seconds (i.e. target tolerance range) and 88.9 (352 out of 396) aircraft met +-300 seconds marginal tolerance range, while only 33.6 (133 out of 396) of the Non-RTA assigned aircrafts CT performance achieved the target tolerance range and 75.5 (299 out of 396) stayed within the marginal. Examination of the impact of different error sources i.e. departure error, wind severity, and wind error suggest that although large departure errors can significantly impact the CT performance, the impacts of wind severity and errors were modest relative the targeted +- 60 second conformance range.

required time of arrival (RTA)↗

DOE OSTI2021

Corrosion of rebar in concrete. Part II: Literature survey and statistical analysis of existing data on chloride threshold

The literature is reviewed with respect to defining, measuring, and interpreting the chloride threshold (CT). CT was defined with a strong fundamental basis in the Point Defect Model. which also dictates the nature of the statistical analysis of surveyed CT values. A database of CT for various primary and secondary independent variables has been established. Statistical analyses reveal that CT is lognormally distributed, in accordance with the PDM, with most probable values being 0.85, 0.69, and 1.19 for %total Cl/cem, %free Cl/cem, and [Cl - ]/[OH - ], respectively. The breakdown and corrosion potentials follow normal distributions with means of 0.056 and -0.322 V SCE , respectively.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

A Procedure to Quantify Interlaminar Damage in Refractory Composites by In-Situ Micro-X-Ray Computed Tomography

Refractory composites are relevant for hot-structure applications on re-entry vehicles. To develop optimized high-performance hot structures, accurate material property data is required. Material properties that often limit design in two-dimensional (2-D) composites are interlaminar strengths. A better understanding of the failure mechanisms for interlaminar shear (ILS), interlaminar tension (ILT), and curved-beam interlaminar tension (CB-ILT) tests can provide insight on improving the design and fabrication of refractory composites. In-situ tests were performed to capture the progressive failure in American Society for Testing and Materials (ASTM) sized ILS (ASTM D3846), ILT (ASTM D7291), and CB-ILT (ASTM D6415) specimens. Before measuring internal damage of refractory composites specimens, the methodology of the test setup warrants a complete and thorough discussion. Detail on the test procedure, test stand design, micro-x-ray computed tomography (CT) configuration, data processing, and CT system uncertainty is discussed. Through keeping the many parameters of the CT system consistent, the uncertainty of the CT system was minimized, optimizing the quality of measurements. The overall quality of a CT scan can be quantified by three metrics: voxel resolution, minimal voxel resolution feature detection, and directional variability. A better understanding of the progressive failure mechanisms of refractory composites is provided by the results of both the present discussion and the one found in the accompanying paper titled “Analysis of Interlaminar Damage in Refractory Composites by In-Situ Micro-X-Ray Computed Tomography”.

In-situ micro-x-ray CT↗

DOE OSTI2022

Proteolytic processing induces a conformational switch required for antibacterial toxin delivery

Many Gram-negative bacteria use CdiA effector proteins to inhibit the growth of neighboring competitors. CdiA transfers its toxic CdiA-CT region into the periplasm of target cells, where it is released through proteolytic cleavage. The N-terminal cytoplasm-entry domain of the CdiA-CT then mediates translocation across the inner membrane to deliver the C-terminal toxin domain into the cytosol. Here, we show that proteolysis not only liberates the CdiA-CT for delivery, but is also required to activate the entry domain for membrane translocation. Translocation function depends on precise cleavage after a conserved VENN peptide sequence, and the processed ΔVENN entry domain exhibits distinct biophysical and thermodynamic properties. By contrast, imprecisely processed CdiA-CT fragments do not undergo this transition and fail to translocate to the cytoplasm. These findings suggest that CdiA-CT processing induces a critical structural switch that converts the entry domain into a membrane-translocation competent conformation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Allosteric control of dynamin-related protein 1 through a disordered C-terminal Short Linear Motif

Abstract The mechanochemical GTPase dynamin-related protein 1 (Drp1) catalyzes mitochondrial and peroxisomal fission, but the regulatory mechanisms remain ambiguous. Here we find that a conserved, intrinsically disordered, six-residue Short Linear Motif at the extreme Drp1 C-terminus, named CT-SLiM, constitutes a critical allosteric site that controls Drp1 structure and function in vitro and in vivo. Extension of the CT-SLiM by non-native residues, or its interaction with the protein partner GIPC-1, constrains Drp1 subunit conformational dynamics, alters self-assembly properties, and limits cooperative GTP hydrolysis, surprisingly leading to the fission of model membranes in vitro. In vivo, the involvement of the native CT-SLiM is critical for productive mitochondrial and peroxisomal fission, as both deletion and non-native extension of the CT-SLiM severely impair their progression. Thus, contrary to prevailing models, Drp1-catalyzed membrane fission relies on allosteric communication mediated by the CT-SLiM, deceleration of GTPase activity, and coupled changes in subunit architecture and assembly-disassembly dynamics.

Science & Technology - Other Topics↗

DOE OSTI2025

A family of tubular pili from harmful algal bloom forming cyanobacterium Microcystis aeruginosa

Cyanobacteria are vital photosynthetic prokaryotes, but some form harmful algal blooms (cyanoHABs) that disrupt ecosystems and produce toxins. The mechanisms by which these blooms form have yet to be fully understood, particularly the role of extracellular components. Here, we present a 2.4 Å cryo-EM structure of a pilus, termed the cyanobacterial tubular (CT) pilus, found in the cyanoHAB-forming Microcystis aeruginosa. The pilin exhibits a unique protein fold, forming a tubular pilus structure with tight, double-layer anti-parallel β-sheet interactions. We show that CT pili are essential for buoyancy by facilitating the formation of micro-colonies, which increases drag force and prevents sinking. The CT pilus surface is heavily glycosylated with ten monosaccharide modifications per pilin. Furthermore, CT pili can enrich microcystin, potentially enhancing cellular resilience, and co-localize with iron-enriched extracellular matrix components. Thus, we propose that this pilus plays an important role in the proliferation of cyanoHABs. This just discovered pilus family appears to be widely distributed across several cyanobacterial orders. Our structural and functional characterization of CT pili provide insights into cyanobacterial cell morphology, physiology, and toxin interactions, and identify potential targets for disrupting bloom formation.

Cryoelectron microscopy↗

DOE OSTI2025

Spatially resolved nanostructural analysis of disordered phases in carbonated alkali-activated slag

Alkali-activated slag (AAS) is a promising low-CO 2 alternative cement consisting of several disordered phases of similar composition. Although their local atomic arrangements are known to influence macroscopic behavior, determination of structural changes in response to external stimuli remains a challenge. Here, X-ray diffraction-computed tomography (XRD-CT), pair distribution function-CT (PDF-CT), and nanoprobe X-ray fluorescence (nano-XRF) have been used to uncover how an increase of magnesium in AAS affects the atomic structure and spatial arrangement of phases after aggressive carbonation (100% dry CO 2 ), conditions experienced in applications such as oil and gas wells and geological storage of CO 2 . From PDF-CT it is found that a higher magnesium content decreases the average nanoscale crystallite size of disordered calcium carbonate. At the same time, higher magnesium content is correlated with a less decalcified C-(N)-A-S-H gel, as determined via analysis of Ca-Si atom-atom correlations from PDF-CT and Ca/Si ratios from nano-XRF. Finally, nano-XRF reveals that the disordered (i.e., amorphous) calcium carbonate is stabilized by the presence of silicates.

McCaslin, Eric R. [Princeton Univ., NJ (United Sta↗

DOE OSTI2020

A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions, polarization, and charge transfer (CT, also sometimes called charge delocalization) interactions. In this work, a numerically exact scheme to decompose the CT interaction energy into pairwise additive terms is introduced for the ALMO-EDA using density functional theory. Unlike perturbative pairwise charge-decomposition analysis, the new approach does not break down for strongly interacting systems, or show significant exchange–correlation functional dependence in the decomposed energy components. Both the energy lowering and the charge flow associated with CT can be decomposed. Complementary occupied–virtual orbital pairs (COVPs) that capture the dominant donor and acceptor CT orbitals are obtained for the new decomposition. It is applied to systems with different types of interactions including DNA base-pairs, borane-ammonia adducts, and transition metal hexacarbonyls. While consistent with most existing understanding of the nature of CT in these systems, we report the results also reveal some new insights into the origin of trends in donor–acceptor interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Highly-destabilized ligand field excited states of iron carbene complexes and their relation to charge transfer state lifetimes

Lifetimes of photoexcited charge transfer (CT) states in transition metal chromophores are influenced by low-lying ligand field (LF) excited states, especially for 3d metal complexes. To manipulate interactions between LF and CT states, it is important to be able to control LF excited state energies using tunable synthetic variables. In this report, we use Fe 2p3d L 3 -edge resonant inelastic X-ray scattering (RIXS) to measure LF excited state energies of three homoleptic iron chromophores coordinated by strong-field N-heterocyclic carbenes (NHCs). We investigate the effect of oxidation state and ligand scaffold on LF energies and covalency parameters. A cyclometalated bis(NHC) ligand affords both high LF excited state energies (and thus high 10 Dq) as well as high metal–ligand covalency compared to other iron complexes with very strong-field ligands. However, for the set of complexes investigated, we do not observe meaningful correlation between the LF excited state energies and the CT excited state lifetimes. These results illustrate that targeting long-lived CT excited states necessitates control of multiple molecular excited state properties, with destabilization of the LF excited state energies proving necessary, but insufficient, to control the CT excited state lifetime in Fe carbene complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Influence of Disorder and State Filling on Charge-Transfer-State Absorption and Emission Spectra

We conduct comprehensive temperature-dependent measurements of the charge-transfer-(CT) state photocurrent and emission spectra for two organic small molecule donor:fullerene (C 60 ) acceptor bulk heterojunction solar cells. We reveal that the CT spectral width and position are affected by static energetic disorder in the blend, especially evident at low temperatures. The relative contributions of the static and dynamic disorder broadening in the CT spectra are effectively extracted through consideration of a Gaussian CT energetic distribution. However, electroluminescence (EL) spectra can only be interpreted when injected carriers reach thermal equilibrium sites within the disordered density of states and emission occurs from the lowest possible CT energy. For the blend with the smaller energetic disorder, this is the case near room temperature; for the other blend with larger static disorder, carriers fail to reach thermal equilibrium sites even at room temperature and EL spectra need to be interpreted with care. For example, in the latter case, the effect of energetic disorder might not be apparent from EL spectra because the lowest energy sites are not participating. Nonetheless, these states contribute to the photocurrent generation-recombination and energy-loss processes and thus demand accurate characterization, which we show is feasible through temperature-dependent external quantum-efficiency measurements.

14 SOLAR ENERGY↗