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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Multiplication and Presence of Shielding Material from Time-Correlated Pulse-Height Measurements of Subcritical Plutonium Assemblies

Here, we present the results from the first measurements of the Time-Correlated Pulse-Height (TCPH) distributions from 4.5 kg sphere of α-phase weapons-grade plutonium metal in five configurations: bare, reflected by 1.27 cm and 2.54 cm of tungsten, and 2.54 cm and 7.62 cm of polyethylene. A new method for characterizing source multiplication and shielding configuration is also demonstrated. The method relies on solving for the underlying fission chain timing distribution that drives the spreading of the measured TCPH distribution. We found that a gamma distribution fits the fission chain timing distribution well and that the fit parameters correlate with both multiplication (rate parameter) and shielding material types (shape parameter). The source-to-detector distance was another free parameter that we were able to optimize, and proved to be the most well constrained parameter. MCNPX-PoliMi simulations were used to complement the measurements and help illustrate trends in these parameters and their relation to multiplication and the amount and type of material coupled to the subcritical assembly.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Multiplicity dependence of ϒ production at forward rapidity in pp collisions at $\sqrt{s}$ = 13 TeV

The measurement of ϒ(1S), ϒ(2S), and ϒ(3S) yields as a function of the charged-particle multiplicity density, d N ch /d η , using the ALICE experiment at the LHC, is reported in pp collisions at √s = 13 TeV. The Υ meson yields are measured at forward rapidity (2.5 < y < 4) in the dimuon decay channel, whereas the charged-particle multiplicity is defined at central rapidity (| η | <1). Both quantities are divided by their average value in minimum bias events to compute the self-normalized quantities. The increase of the self-normalized ϒ(1S), ϒ(2S), and ϒ(3S) yields is found to be compatible with a linear scaling with the self-normalized d N ch /d η , within the uncertainties. The self-normalized yield ratios of excited-to-ground ϒ states are compatible with unity within uncertainties. Similarly, the measured double ratio of the self-normalized ϒ(1S) to the self-normalized J/ ψ yields, both measured at forward rapidity, is compatible with unity for self-normalized charged-particle multiplicities beyond one. The measurements are compared with theoretical predictions incorporating initial or final state effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Centrality and pseudorapidity dependence of the charged-particle multiplicity density in Xe–Xe collisions at s NN = 5.44 TeV

In this Letter, the ALICE Collaboration presents the first measurements of the charged-particle multiplicity density, dN ch /dη and total charged-particle multiplicity, N$tot\atop{ch}$, in Xe–Xe collisions at a centre-of-mass energy per nucleon–nucleon pair of $ \sqrt{s_{NN}}$=5.44TeV. The measurements are performed as a function of collision centrality over a wide pseudorapidity range of -3.5<η<5. The values of dN ch /dη at mid-rapidity and N$tot\atop{ch}$ for central collisions, normalised to the number of nucleons participating in the collision (N part ) as a function of $ \sqrt{s_{NN}}$ follow the trends established in previous heavy-ion measurements. The same quantities are also found to increase as a function of Npart, and up to the 5% most central collisions the trends are the same as the ones observed in Pb–Pb at a similar energy. For more central collisions, the Xe–Xe scaled multiplicities exceed those in Pb–Pb for a similar N part . The results are compared to phenomenological models and theoretical calculations based on different mechanisms for particle production in nuclear collisions. All considered models describe the data reasonably well within 15%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Accessing subnuclear fluctuations and saturation with multiplicity dependent J/ψ production in p+p and p+Pb collisions

We study the production of J/ψ vector mesons as a function of charged hadron multiplicity in p+p and p+Pb collisions at LHC energies. We employ the color glass condensate framework, using running coupling Balitsky-Kovchegov evolved dipole amplitudes, to compute gluon and cc¯-pair production. We use fragmentation functions to obtain charged hadrons, and explore two different hadronization schemes for the J/ψ: non-relativistic quantum chromodynamics and the improved color evaporation model. In our framework, event-by-event multiplicity fluctuations of both hadrons and J/ψ are driven by geometric and saturation scale normalization fluctuations. Studying the correlation between J/ψ and hadron multiplicity, we show that the characteristic difference between forward and backward rapidity in p+Pb collisions is a result of different degrees of saturation probed at different rapidities. We demonstrate that experimental data on heavy-flavor production as a function of event activity provide stringent constraints on the fluctuating proton structure

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Energy dependence of prompt fissions neutron multiplicity in the 239 Pu(n, ƒ) reaction

Accurate multiplicities of prompt fission neutrons emitted in neutron-induced fission on a large energy range are essential for fundamental and applied nuclear physics. Measuring them to high precision for radioactive fissioning nuclides remains, however, an experimental challenge. In this work, the average prompt-neutron multiplicity emitted in the 239 Pu(n, ƒ) reaction was extracted as a function of the incident-neutron energy, over the range 1-700 MeV, with a novel technique, which allowed to minimize and correct for the main sources of bias and thus achieve unprecedented precision. At low energies, our data validate for the first time the ENDF/B-VIII.0 nuclear data evaluation with an independent measurement and reduce the evaluated uncertainty by up to 60%. This work opens up the possibility of precisely measuring prompt fission neutron multiplicities on highly radioactive nuclei relevant for an essential component of energy production world-wide.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Multiplicity dependence of charged-particle production in pp, p–Pb, Xe–Xe and Pb–Pb collisions at the LHC

Multiplicity (N ch ) distributions and transverse momentum (p T ) spectra of inclusive primary charged particles in the kinematic range of |η| < 0.8 and 0.15 GeV/c < p T < 10 GeV/c are reported for pp, p–Pb, Xe–Xe and Pb–Pb collisions at centre-of-mass energies per nucleon pair ranging from $\sqrt{s_{NN}}$ = 2.76 TeV up to 13 TeV. A sequential two-dimensional unfolding procedure is used to extract the correlation between the transverse momentum of primary charged particles and the charged-particle multiplicity of the corresponding collision. This correlation sharply characterises important features of the final state of a collision and, therefore, can be used as a stringent test of theoretical models. The multiplicity distributions as well as the mean and standard deviation derived from the p T spectra are compared to state-of-the-art model predictions. Providing these fundamental observables of bulk particle production consistently across a wide range of collision energies and system sizes can serve as an important input for tuning Monte Carlo event generators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Fourier-MIONet: Fourier-enhanced multiple-input neural operators for multiphase modeling of geological carbon sequestration

Geologic carbon sequestration (GCS) is a safety-critical technology that aims to reduce the amount of carbon dioxide in the atmosphere, which also places high demands on reliability. Multiphase flow in porous media is essential to understand CO 2 migration and pressure fields in the subsurface associated with GCS. However, numerical simulation for such problems in 4D is computationally challenging and expensive, due to the multiphysics and multiscale nature of the highly nonlinear governing partial differential equations (PDEs). It prevents us from considering multiple subsurface scenarios and conducting real-time optimization. Here, we develop a Fourier-enhanced multiple-input neural operator (Fourier-MIONet) to learn the solution operator of the problem of multiphase flow in porous media. Fourier-MIONet utilizes the recently developed framework of the multiple-input deep neural operators (MIONet) and incorporates the Fourier neural operator (FNO) in the network architecture. Once Fourier-MIONet is trained, it can predict the evolution of saturation and pressure of the multiphase flow under various reservoir conditions, such as permeability and porosity heterogeneity, anisotropy, injection configurations, and multiphase flow properties. Compared to the enhanced FNO (U-FNO), the proposed Fourier-MIONet has 90% fewer unknown parameters, and it can be trained in significantly less time (about 3.5 times faster) with much lower CPU memory (<15%) and GPU memory (<35%) requirements, to achieve similar prediction accuracy. In addition to the lower computational cost, Fourier-MIONet can be trained with only 6 snapshots of time to predict the PDE solutions for 30 years. Furthermore, we observed that Fourier-MIONet can maintain good accuracy when predicting out-of-distribution (OOD) data. The excellent generalizability of Fourier-MIONet is enabled by its adherence to the physical principle that the solution to a PDE is continuous over time. Furthermore, the developed Fourier-MIONet makes it possible to solve the long-time evolution of geological carbon sequestration in a large-scale three-dimensional space accurately and efficiently.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A legacy of fire emerges from multiple disturbances to most shape microbial and nitrogen dynamics in a deciduous forest

Healthy forests are vital components of terrestrial ecosystems for their raw materials, high biodiversity, cycling of nutrients, and potential to sequester carbon. However, these ecosystems are sensitive to disturbances, and anthropogenic activities pose a serious threat to forest ecosystems globally. For example, human activities have dramatically altered multiple historical disturbance regimes in forests, including suppressing fire, increasing the density of large herbivores, and reducing the size of canopy gaps, among other disturbances. Such disturbances can have dramatic impacts on microbially-mediated forest soil functions, but more research is needed to determine the collective impacts of these disturbances. In this study, we investigated the interactive effects of disturbances, namely the legacies of fire, large herbivore densities, and canopy gap creation, in a deciduous forest soil. We determined that forest floor and mineral soil carbon and nitrogen pools were shaped by multiple disturbances, but fire was more influential than the other disturbances. The abundance of several functionally-relevant microbial taxa were significantly impacted by fire, and the effect was more pronounced in the mineral soil than in the forest floor. Together, these findings demonstrate that multiple disturbances, especially a legacy of fire, exerts long-term control over soil carbon, nitrogen and microbial dynamics in a deciduous forest system.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Automatic fitting of multiple-field solid-state NMR spectra

The NMR lineshapes produced by half-integer quadrupolar nuclei are sensitive to 11 distinct fit parameters per inequivalent site. To date, automatic fitting routines have failed to replace manual parameter insertion and evaluation due to the importance of local minima and the need for fitting multiple-field magic-angle spinning (MAS) and static spectra simultaneously. Herein we introduce a new tool, AMES-Fit (Automatic Multiple Experiment Simulation and Fitting), to automatically find the global best-fit simulation parameters for a series of multiple-field NMR lineshapes. AMES-Fit uses an adaptive step size random search algorithm to dynamically probe parameter space and requires minimal human input. Importantly, the best fits are obtained in a few minutes of computation time that would otherwise have required several person-hours of work. The program is freely available and open-source.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Vaticaffinol, a resveratrol tetramer, exerts more preferable immunosuppressive activity than its precursor in vitro and in vivo through multiple aspects against activated T lymphocytes

In the present study, we aimed to investigate the immunosuppressive activity of vaticaffinol, a resveratrol tetramer isolated from Vatica mangachapoi, on T lymphocytes both in vitro and in vivo, and further explored its potential molecular mechanism. Resveratrol had a wide spectrum of healthy beneficial effects with multiple targets. Interestingly, its tetramer, vaticaffinol, exerted more intensive immunosuppressive activity than resveratrol. Vaticaffinol significantly inhibited T cells proliferation activated by concanavalin A (Con A) or anti-CD3 plus anti-CD28 in a dose- and time-dependent manner. It also induced Con A-activated T cells undergoing apoptosis through mitochondrial pathway. Moreover, this compound prevented cells from entering S phase and G2/M phase during T cells activation. In addition, vaticaffinol inhibited ERK and AKT signaling pathways in Con A-activated T cells. Furthermore, vaticaffinol significantly ameliorated ear swelling in a mouse model of picryl chloride-induced ear contact dermatitis in vivo. In most of the aforementioned experiments, however, resveratrol had only slight effects on the inhibition of T lymphocytes compared with vaticaffinol. Taken together, our findings suggest that vaticaffinol exerts more preferable immunosuppressive activity than its precursor resveratrol both in vitro and in vivo by affecting multiple targets against activated T cells. - Graphical abstract: Vaticaffinol, a resveratrol tetramer isolated from Vatica mangachapoi, exerts more intensive immunosuppressive activity than its precursor resveratrol does in vitro and in vivo. Its mechanism may involve multiple effects against activated T cells: regulation of signalings involved in cell proliferation, G0/G1 arrest of T cells, as well as an apoptosis induction in activated effector T cells. Highlights: ► Vaticaffinol, a resveratrol tetramer, exerts more potent activity than its precursor. ► It inhibited T cells proliferation and prevented them from entering cell cycles. ► It led to apoptosis of activated T cells through mitochondrial pathway. ► It down-regulated ERK and AKT signaling pathways in Con A-activated T cells. ► It significantly ameliorated picryl chloride-induced ear swelling.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Multiple mechanisms involved in diabetes protection by lipopolysaccharide in non-obese diabetic mice

Toll-like receptor 4 (TLR4) activation has been proposed to be important for islet cell inflammation and eventually β cell loss in the course of type 1 diabetes (T1D) development. However, according to the “hygiene hypothesis”, bacterial endotoxin lipopolysaccharide (LPS), an agonist on TLR4, inhibits T1D progression. Here we investigated possible mechanisms for the protective effect of LPS on T1D development in non-obese diabetic (NOD) mice. We found that LPS administration to NOD mice during the prediabetic state neither prevented nor reversed insulitis, but delayed the onset and decreased the incidence of diabetes, and that a multiple-injection protocol is more effective than a single LPS intervention. Further, LPS administration suppressed spleen T lymphocyte proliferation, increased the generation of CD4{sup +}CD25{sup +}Foxp3{sup +} regulatory T cells (Tregs), reduced the synthesis of strong Th1 proinflammatory cytokines, and downregulated TLR4 and its downstream MyD88-dependent signaling pathway. Most importantly, multiple injections of LPS induced a potential tolerogenic dendritic cell (DC) subset with low TLR4 expression without influencing the DC phenotype. Explanting DCs from repeated LPS-treated NOD mice into NOD/SCID diabetic mice conferred sustained protective effects against the progression of diabetes in the recipients. Overall, these results suggest that multiple mechanisms are involved in the protective effects of LPS against the development of diabetes in NOD diabetic mice. These include Treg induction, down-regulation of TLR4 and its downstream MyD88-dependent signaling pathway, and the emergence of a potential tolerogenic DC subset. - Highlights: • Administration of lipopolysaccharide (LPS) prevented type 1 diabetes in NOD mice. • Downregulating TLR4 level and MyD88-dependent pathway contributed to protection of LPS. • LPS administration also hampered DC maturation and promoted Treg differentiation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

A hybrid procedure for MSW generation forecasting at multiple time scales in Xiamen City, China

Highlights: ► We propose a hybrid model that combines seasonal SARIMA model and grey system theory. ► The model is robust at multiple time scales with the anticipated accuracy. ► At month-scale, the SARIMA model shows good representation for monthly MSW generation. ► At medium-term time scale, grey relational analysis could yield the MSW generation. ► At long-term time scale, GM (1, 1) provides a basic scenario of MSW generation. - Abstract: Accurate forecasting of municipal solid waste (MSW) generation is crucial and fundamental for the planning, operation and optimization of any MSW management system. Comprehensive information on waste generation for month-scale, medium-term and long-term time scales is especially needed, considering the necessity of MSW management upgrade facing many developing countries. Several existing models are available but of little use in forecasting MSW generation at multiple time scales. The goal of this study is to propose a hybrid model that combines the seasonal autoregressive integrated moving average (SARIMA) model and grey system theory to forecast MSW generation at multiple time scales without needing to consider other variables such as demographics and socioeconomic factors. To demonstrate its applicability, a case study of Xiamen City, China was performed. Results show that the model is robust enough to fit and forecast seasonal and annual dynamics of MSW generation at month-scale, medium- and long-term time scales with the desired accuracy. In the month-scale, MSW generation in Xiamen City will peak at 132.2 thousand tonnes in July 2015 – 1.5 times the volume in July 2010. In the medium term, annual MSW generation will increase to 1518.1 thousand tonnes by 2015 at an average growth rate of 10%. In the long term, a large volume of MSW will be output annually and will increase to 2486.3 thousand tonnes by 2020 – 2.5 times the value for 2010. The hybrid model proposed in this paper can enable decision makers to develop integrated policies and measures for waste management over the long term.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

HIF-1α inhibition blocks the cross talk between multiple myeloma plasma cells and tumor microenvironment

Multiple myeloma (MM) is a malignant disorder of post-germinal center B cells, characterized by the clonal proliferation of malignant plasma cells (PCs) within the bone marrow (BM). The reciprocal and complex interactions that take place between the different compartments of BM and the MM cells result in tumor growth, angiogenesis, bone disease, and drug resistance. Given the importance of the BM microenvironment in MM pathogenesis, we investigated the possible involvement of Hypoxia-Inducible transcription Factor-1 alpha (HIF-1α) in the PCs-bone marrow stromal cells interplay. To test this hypothesis, we used EZN-2968, a 3rd generation antisense oligonucleotide against HIF-1α, to inhibit HIF-1α functions. Herein, we provide evidence that the interaction between MM cells and BM stromal cells is drastically reduced upon HIF-1α down-modulation. Notably, we showed that upon exposure to HIF-1α inhibitor, neither the incubation with IL-6 nor the co-culture with BM stromal cells were able to revert the anti-proliferative effect induced by EZN-2968. Moreover, we observed a down-modulation of cytokine-induced signaling cascades and a reduction of MM cells adhesion capability to the extracellular matrix proteins in EZN-2968-treated samples. Taken together, these results strongly support the concept that HIF-1α plays a critical role in the interactions between bone BM cells and PCs in Multiple Myeloma. - Highlights: • HIF-1α inhibition induces a mild apoptotic cell death. • Down-modulation of cytokine-induced signaling cascades upon HIF-1α inhibition. • Reduced interaction between MM cells and BMSCs upon HIF-1α down-modulation. • Reduced PCs adhesion to the extracellular matrix protein induced by EZN-2968. • HIF-1α inhibition may be an attractive therapeutic strategy for Multiple Myeloma.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Multiple immunophenotypes of cardiac telocytes

Aims: Telocytes (TCs) form a 3-dimensional network in the myocardial interstitium, which most probably play important role(s) in heart development. However, the dynamics of their prolongations, continuous cell shape changes and adherence properties have not been well documented till recently. The aim of this study was to investigate dynamics of extension of prolongations (Telopods) and multiple phenotypes of cardiac TCs cultured in vitro. Methods: Cardiac TCs were isolated from neonatal rats by a combined enzyme digestion process and identified by light microscopy, immunofluorescence analysis and scanning using electron microscopy (SEM). Their continuous changes in shape were analyzed by a Live Cell Imaging System and multiple phenotypes were identified by immunofluorescence analysis using various markers, like vimentin, c-kit, CD34, nanog and sca-1. Results: Cardiac TCs displayed piriform/spindle/triangular shapes with long and slender telopodes showing extremely long prolongations. The morphology of cell body was continuously changing while their prolongations were extending gradually. After adhering to the surface, TCs’ movement and extension of their prolongations lasted for approximately 1.5 h. Cardiac TCs expressed mesenchymal cell marker vimentin, hematopoietic stem cell marker CD34, embryonic stem cell-associated gene of Nanog, and myocardial stem cell markers sca-1 and c-kit. Conclusion: These findings indicate that cultured TCs in vitro have multiple phenotypes, which are most likely important for evaluating their functional roles in heart development. - Highlights: • TCs’ movement and extension of their prolongations lasted for approximately 1.5 h. • The unique structural characteristics of TCs were observed by SEM for the first time. • Cardiac TCs cultured in vitro expressed vimentin, CD34, nanog, sca-1 and c-kit.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Charged particle dynamics in multiple colliding electromagnetic waves. Survey of random walk, Lévy flights, limit circles, attractors and structurally determinate patterns

The multiple colliding laser pulse concept formulated by Bulanov et al. ( Phys. Rev. Lett ., vol. 104, 2010 b , 220404) is beneficial for achieving an extremely high amplitude of coherent electromagnetic field. Since the topology of electric and magnetic fields of multiple colliding laser pulses oscillating in time is far from trivial and the radiation friction effects are significant in the high field limit, the dynamics of charged particles interacting with the multiple colliding laser pulses demonstrates remarkable features corresponding to random walk trajectories, limit circles, attractors, regular patterns and Lévy flights. Lastly, under extremely high intensity conditions the nonlinear dissipation mechanism stabilizes the particle motion resulting in the charged particle trajectory being located within narrow regions and in the occurrence of a new class of regular patterns made by the particle ensembles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Characterizing the Range of Extracellular Protein Post-Translational Modifications in a Cellulose-Degrading Bacteria Using a Multiple Proteolyic Digestion/Peptide Fragmentation Approach

Post-translational modifications (PTMs) are known to play a significant role in many biological functions. The focus of this study is to characterize the post-translational modifications of the cellulosome protein complex used by the bacterium Clostridium thermocellum to better understand how this protein machine is tuned for enzymatic cellulose solubilization. To enhance comprehensive characterization, the extracellular cellulosome proteins were analyzed using multiple proteolytic digests (trypsin, Lys-C, Glu-C) and multiple fragmentation techniques (collisionally-activated dissociation, electron transfer dissociation, decision tree). As expected, peptide and protein identifications were increased by utilizing alternate proteases and fragmentation methods, in addition to the increase in protein sequence coverage. The complementarity of these experiments also allowed for a global exploration of PTMs associated with the cellulosome based upon a set of defined PTMs that included methylation, oxidation, acetylation, phosphorylation, and signal peptide cleavage. In these experiments, 85 modified peptides corresponding to 28 cellulosome proteins were identified. Many of these modifications were located in active cellulolytic or structural domains of the cellulosome proteins, suggesting a level of possible regulatory control of protein function in various cellulotyic conditions. The use of multiple enzymes and fragmentation technologies allowed for independent verification of PTMs in different experiments, thus leading to increased confidence in PTM identifications.

Dykstra, Andrew B↗
DOE OSTI2026

Dara: Automated Multiple-Hypothesis Phase Identification and Refinement from Powder X-ray Diffraction

Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphase systems, remains a manual and expertise-demanding task. As a characterization method that only provides structural information, multiple reference phases can often be fit to a single pattern, leading to potential misinterpretation when alternative solutions are overlooked. To ease humans’ efforts and address the challenge, we introduce Dara (data-driven automated Rietveld analysis), a framework designed to automate the robust identification and refinement of multiple phases from powder XRD data. Dara performs an exhaustive tree search over all plausible phase combinations within a given chemical space and validates each hypothesis using the BGMN Rietveld refinement routine. Key features include structural database filtering, automatic clustering of isostructural phases during tree expansion, and peak-matching-based scoring to identify promising phases for refinement. When ambiguity exists, Dara generates multiple hypothesis which can then be decided between by human experts or with further characterization tools. By enhancing the reliability and accuracy of phase identification, Dara enables scalable analysis of realistic complex XRD patterns and provides a foundation for integration into multimodal characterization workflows, moving toward fully self-driving materials discovery.

Biological databases↗
DOE OSTI2019

Multiple Charge Transfer States in Donor–Acceptor Heterojunctions with Large Frontier Orbital Energy Offsets

Here, we demonstrate several organic amorphous donor–acceptor systems that exhibit sub-bandgap features over a more than 2 eV spectral range. An in-depth study of one of these systems, NPB:HAT-CN (NPB is N,N'-di(1-naphthyl)-N,N'-diphenyl-(1,1'-biphenyl)-4,4'-diamine and HAT-CN is 1,4,5,8,9,11-hexaazatriphenylenehexacarbonitrile), reveals that the broad sub-bandgap features are attributed to multiple electronic charge transfer (CT) state transitions, broadened by energetic disorder sourcing from the fluctuations of intramolecular conformations and by the disordered intermolecular environment. These unique CT features originate from an unconventional donor and acceptor selection that reveals new insight about photocurrent generation and nonradiative recombination. Unlike materials employed in high performing organic solar cells, the materials studied here feature large optical energy gaps with very large frontier orbital energy level offsets, creating high bandgap devices with low open-circuit voltage. In addition to multiple electronic CT levels, we reveal that the internal quantum efficiency of these multiple CT transitions is not constant but photon energy dependent and with photoluminescence that originates primarily from the second lowest electronic CT state implying slow (relative to radiative and nonradiative rates) internal conversion within the CT manifold. In general, this class of donor–acceptor pairs provides an opportunity to probe CT states in unique ways to potentially unravel their role in carrier generation–recombination and energy loss mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗