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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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DOE OSTI2017

Theoretical Research at the High Energy Frontier: Cosmology and Beyond

The forefront of particle physics has focused on possible physics beyond the standard model which might help explain its peculiarities, including the nature of the spectrum of masses of elementary particles, the peculiar hierarchy between the Planck scale and the electroweak scale, and the possible manner in which the standard model might be embedded in a quantum theory which incorporates gravity. Over the past several decades it has become clear that several of the key out-standing problems associated with our understanding of fundamental interactions are inextricably tied to questions that are also of current interest in cosmology and astrophysics. At the same time, remarkable new data is being gathered that will allow empirical testing of theoretical ideas that have been around for a generation, from the discovery of the Higgs at the LHC to the possible detection of gravitational waves from Inflation at the GUT scale. The questions of the origin of mass, and possible grand unification are both tied to the possible existence of phase transitions in the early universe. Neutrino masses, as probed from astrophysical sources, may play a key role in elucidating the physics associated with the generation of baryon number. It is also possible that new physics at the electroweak scale may play a role in the nature of primordial cosmological magnetic fields. Low Energy Supersymmetry as a solution to the hierarchy problem can predict, besides events detectable at the LHC, stable weakly interacting particles that might make up the dark matter of the universe. The possible existence of large extra dimensions might also impact upon the hierarchy problem, but these could also dramatically affect our picture of the evolution of the Universe both at early times, and possibly on large scales. Inflation may depend upon new physics at the GUT scale, but its detection may now be imminent with the possible detection of a gravitational wave signature in the Cosmic Microwave Background Radiation. Undoubtedly the most significant outstanding problem in high-energy physics is also a problem in cosmology, and indeed originated not from accelerators but from astrophysical observations: What is the origin and nature of the dark energy that appears to dominate the Universe? An understanding of quantum gravity, and perhaps a new understanding of quantum mechanics or quantum field theory may be required to fully address this problem. At the moment, the physics of black holes may provide the best opportunity to explore these issues, while the discovery of the Higgs suggests several new possible connections to physics that might be relevant for dark energy. Finally, pending confirmation of a gravitational wave signal from inflation, to date the only direct evidence for fundamental particle physics beyond the standard model comes, at least in part, from astrophysical neutrino observations. A remarkable convergence of theory, observation and experiment has been taking place that is allowing great strides to be made in our knowledge of the parameters that describe the universe, if not the origin of these parameters. Given the new discoveries now being made, and the incredible capabilities of future instruments, it is an exciting time to make progress in our fundamental understanding the origin and evolution of the Universe and the fundamental forces that guide that evolution. As a result, it is natural that our DOE theory research program at Arizona State University focuses in large part on the connections between particle physics and cosmology and astrophysics in order to improve our understanding of fundamental physics. Our areas of research cover all of the areas described above. Our group now consists of four faculty PI’s and their postdocs and students, complemented by long term visitor Frank Wilczek, and physics faculty colleagues Cecilia Lunardini, Richard Lebed, and Andrei Belitsky, whose interests overlap in areas ranging from particle theory and phenomenology to neutrino astrophysics. In addition, we interact with astronomers, and experimentalists in both Physics and the School of Earth and Space Exploration. In addition, Krauss and Parikh are associated, respectively, with the ASU Origins Project and the ASU Beyond Center. Both of these groups have helped us leverage DOE funds by supporting workshops associated with our activities from time to time. To continue the active program we have built up here, we are asking for support for 3 graduate students, and 3 postdocs (note that the PI will forego summer salary support in order to support one additional postdoc beyond the request in our last proposal for 2 postdocs). We have been fortunate to build a vibrant group based in part on University startup support for our program. Now that that support is coming to a close for most of our group, we are hoping that the exciting program we have created motivates continued DOE support at a level that, while not as great as the level we enjoyed with startup support, will nevertheless allow us to maintain our momentum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Nuclear Structure Studies at the Limits of Stability

On the quest for a predictive model of atomic nuclei, the properties of rare isotopes have emerged as critical observables that benchmark extrapolations, identify missing physics ingredients in models, or that enable discovery science. Formerly NSCL and now FRIB facilitate world-leading experiments due to the availability of fast, stopped, and reaccelerated rare-isotope beams in conjunction with unique instruments. DOE-SC NP Award DE-SC0020451 supported from 2019 to 2023 MSU’s nuclear structure and reactions program that tackles compelling questions in the field with complementary techniques, probing single-particle and collective degrees of freedom in relevant regions of the nuclear chart and enabled developments that positioned the PIs and their research groups for first FRIB science.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

LensWatch. I. Resolved HST Observations and Constraints on the Strongly Lensed Type Ia Supernova 2022qmx (“SN Zwicky”)

Supernovae (SNe) that have been multiply imaged by gravitational lensing are rare and powerful probes for cosmology. Each detection is an opportunity to develop the critical tools and methodologies needed as the sample of lensed SNe increases by orders of magnitude with the upcoming Vera C. Rubin Observatory and Nancy Grace Roman Space Telescope. The latest such discovery is of the quadruply imaged Type Ia SN 2022qmx (aka, "SN Zwicky") at z = 0.3544. SN Zwicky was discovered by the Zwicky Transient Facility in spatially unresolved data. Here we present follow-up Hubble Space Telescope observations of SN Zwicky, the first from the multicycle "LensWatch (www.lenswatch.org)" program. We measure photometry for each of the four images of SN Zwicky, which are resolved in three WFC3/UVIS filters (F475W, F625W, and F814W) but unresolved with WFC3/IR F160W, and present an analysis of the lensing system using a variety of independent lens modeling methods. We find consistency between lens-model-predicted time delays (≲1 day), and delays estimated with the single epoch of Hubble Space Telescope colors (≲3.5 days), including the uncertainty from chromatic microlensing (~1–1.5 days). Our lens models converge to an Einstein radius of ${\theta }_{{\rm{E}}}=({0.168}_{-0.005}^{+0.009})^{\prime\prime} $, the smallest yet seen in a lensed SN system. The "standard candle" nature of SN Zwicky provides magnification estimates independent of the lens modeling that are brighter than predicted by $\sim {1.7}_{-0.6}^{+0.8}$ mag and $\sim {0.9}_{-0.6}^{+0.8}$ mag for two of the four images, suggesting significant microlensing and/or additional substructure beyond the flexibility of our image-position mass models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Design of N -Benzoxaborole Benzofuran GSK8175—Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor

We previously described the discovery of GSK5852 (1), a non-nucleoside polymerase (NS5B) inhibitor of hepatitis C virus (HCV), in which an N-benzyl boronic acid was essential for potent antiviral activity. Unfortunately, facile benzylic oxidation resulted in a short plasma half-life (5 h) in human volunteers, and a backup program was initiated to remove metabolic liabilities associated with 1. Herein, we describe second-generation NS5B inhibitors including GSK8175 (49), a sulfonamide-N-benzoxaborole analog with low in vivo clearance across preclinical species and broad-spectrum activity against HCV replicons. An X-ray structure of NS5B protein cocrystallized with 49 revealed unique protein-inhibitor interactions mediated by an extensive network of ordered water molecules and the first evidence of boronate complex formation within the binding pocket. In clinical studies, 49 displayed a 60–63 h half-life and a robust decrease in viral RNA levels in HCV-infected patients, thereby validating our hypothesis that reducing benzylic oxidation would improve human pharmacokinetics and lower efficacious doses relative to 1.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

The solar neighborhood. XXXI. Discovery of an unusual red+white dwarf binary at ∼25 pc via astrometry and UV imaging

We report the discovery of a nearby M5.0V dwarf at 24.6 pc, SCR 1848–6855, that is orbited by an unusual companion causing an astrometric perturbation of more than 200 mas. This is by far the largest perturbation found to date among more than 700 targets observed during our long-term astrometry/photometry program at the CTIO 0.9 m telescope. We present here a suite of astrometric, photometric, and spectroscopic observations of this high proper motion (∼1.''3 yr{sup –1}) system in an effort to reveal the nature of this unusual binary. The measured near-UV and optical U band fluxes exceed those expected for comparable M5.0V stars, and excess flux is also detected in the spectral range 4000-7000 Å. The elusive companion has been detected in HST-STIS+MAMA images at 1820 Å and 2700 Å, and our analysis shows that it is probably a rare, cool, white dwarf with T = 4600-5500 K. Given the long-term astrometric coverage, the prospects for an accurate mass determination are excellent, although as yet we can only provide limits on the unusual companion's mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Search for extended Lyman-α emission around 9k quasars at z = 2–3

ABSTRACT Enormous Lyα nebulae (ELANe) around quasars have provided unique insights into the formation of massive galaxies and their associations with super-massive black holes since their discovery. However, their detection remains highly limited. This paper introduces a systematic search for extended Lyα emission around 8683 quasars at z = 2.34–3.00 using a simple but very effective broad-band gri selection based on the Third Public Data Release of the Hyper Suprime-Cam Subaru Strategic Program. Although the broad-band selection detects only bright Lyα emission (≳ 1 × 10−17 erg s−1cm−2 arcsec−2) compared with narrow-band imaging and integral field spectroscopy, we can apply this method to far more sources than such common approaches. We first generated continuum g-band images without contributions from Lyα emission for host and satellite galaxies using r- and i-bands. Then, we established Lyα maps by subtracting them from observed g-band images with Lyα emissions. Consequently, we discovered extended Lyα emission (with masked area >40 arcsec2) for 7 and 32 out of 366 and 8317 quasars in the Deep and Ultra-deep (35 deg2) and Wide (890 deg2) layers, parts of which may be potential candidates of ELANe. However, none of them seem to be equivalent to the largest ELANe ever found. We detected higher fractions of quasars with large nebulae around more luminous or radio-loud quasars, supporting previous results. Future applications to the forthcoming big data from the Vera C. Rubin Observatory will help us detect more promising candidates. The source catalogue and obtained Lyα properties for all the quasar targets are accessible as online material.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Bayesian differential programming for robust systems identification under uncertainty

This paper presents a machine learning framework for Bayesian systems identification from noisy, sparse and irregular observations of nonlinear dynamical systems. The proposed method takes advantage of recent developments in differentiable programming to propagate gradient information through ordinary differential equation solvers and perform Bayesian inference with respect to unknown model parameters using Hamiltonian Monte Carlo sampling. This allows an efficient inference of the posterior distributions over plausible models with quantified uncertainty, while the use of sparsity-promoting priors enables the discovery of interpretable and parsimonious representations for the underlying latent dynamics. A series of numerical studies is presented to demonstrate the effectiveness of the proposed methods, including nonlinear oscillators, predator–prey systems and examples from systems biology. Taken together, our findings put forth a flexible and robust workflow for data-driven model discovery under uncertainty. All codes and data accompanying this article are available at https://bit.ly/34FOJMj .

Science & Technology - Other Topics↗
DOE OSTI2018

Umpire: Integration with Other Software Technologies

Umpire is an open-source C++ library that provides memory and resource management functions for use with heterogeneous memory spaces. The Umpire library is being developed to simplify coordination and sharing of limited memory resources for complex integrated applications developed in the ECP/ATDM and ASC programs, and other multi-physics codes that combine many physics packages and libraries. The overarching goal of Umpire is to provide a single application-facing API for memory management on all platforms by decoupling memory operations from platform-specific memory spaces. It provides operations for: memory space discovery, memory provisioning, allocation and transfers, and introspection. Umpire development began in the Center for Applied Scientific Computing at Lawrence Livermore National Laboratory (LLNL). Umpire is funded primarily by LLNL ASC and ATMD portfolios and receives a small amount of support as part of ECP ST Project 2.3.1.06 STMP08-ISC. The source code is hosted and developed on GitHub. In this report, we explore possible integrations with other memory hierarchy management software. We examine both projects supported by ECP, as well as third-party and vendor provided tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

My Green Car: Painting Motor City Green (Ep. 2) – DOE Lab-Corps Video Series

The Lab’s MyGreenCar team kicks off its customer discovery process in Detroit with a business boot camp designed for scientists developing energy-related technologies. Customer interviews lead to late night discussions and insights on less-than-receptive consumers. Back in Berkeley, the team decides to fine tune targeted customer segments. What makes a new technology compelling enough to transition out of the lab and become a consumer product? That’s the question Berkeley Lab researchers Samveg Saxena, Nihar Shah, and Dana Hansen plus industry mentor Russell Carrington set out to answer for MyGreenCar, an app providing personalized fuel economy or electric vehicle range estimates for consumers researching new cars. DOE’s Lab-Corps program offered the technology team some answers. The EERE-funded program, based on the National Science Foundation’s I-Corps™ model for entrepreneurial training, provides tools and training to move energy-related inventions to the marketplace. During Lab-Corp’s intensive six-week session, technology teams interview 100 customer and value chain members to discover which potential products based on their technologies will have significant market pull. A six video series follows the MyGreenCar team’s Lab-Corps experience, from pre-training preparation with the Lab’s Innovation and Partnerships Office through the ups and downs of the customer discovery process. Will the app make it to the marketplace? You’ll just have to watch.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Multi-Omics Reveals Temporal Scales of Carbon Metabolism in Synechococcus Elongatus PCC 7942 Under Light Disturbance

Central carbon metabolism in model cyanobacteria involves multiple pathways to adapt to energy-light limitations across diel cycles. However, the success in mechanistic modeling for phenotypic prediction of the protein regulators in the metabolic state depends on capturing the vast possibilities emerging from multiple regulatory pathways in complex biological processes. Here, we developed a physics-informed machine learning approach based on energy-landscape concepts to predict regulatory proteins responding to cyclic circadian and unforeseen light perturbations in cyanobacterial metabolic networks. Our approach provides interpretable de novo models for inferring gene expression dynamics from Synechococcus elongatus over diel cycles and using redox proteome analysis to distinguish immediate light-responsive elements from circadian-regulated processes in carbon metabolism pathways. We identified distinct temporal signatures with the analysis of the redox proteome: there was an immediate shift in cysteine redox states accompanied by a limited change in protein abundance under constant illumination and after 2 hours of darkness. This discovery indicates that the generation of reductants coordinates photoinduced electron transport with redox metabolic pathways in two discernable molecular mechanisms: fast redox-based protein modifications occur immediately after the light disturbance, followed by slow transcriptional regulations across networks. This temporal regulation reveals how metabolic networks integrate rapid light responses with programmed circadian rhythms to maintain cellular homeostasis under the light-energy limitations over the diel cycle.

Biomolecular & subcellular processes↗
DOE OSTI2021

Interactive Web Application for Traffic Simulation Data Management and Visualization

As traffic simulation software becomes more effective for realistically simulating and analyzing traffic dynamics and vehicle interactions on the mesoscopic and microscopic level, the management, dissemination, and collaborative visualization of traffic simulation results produced by individual transportation planners presents a significant challenge. Existing online content management systems have a very limited capability in allowing users to query specific traffic simulation scenarios and geospatially visualize simulation results through shareable and interactive web interfaces. This paper presents a web-based application for promoting the archiving, sharing, and visualization of large-scale traffic simulation outputs. The application is developed to enhance cyber-physical controls, communications, and public education for collaborative transportation planning. Unique features of the web application include: (a) allowing users to upload their new traffic simulation scenarios (parameters and outputs), as well as search existing scenarios using easily accessible interfaces; (b) optimizing simulation output files with heterogeneous data formats and projected coordinate systems for web-based storage and management using a scalable and searchable data/metadata standard; (c) standardizing user-uploaded simulation outputs using web interfaces and data processing libraries with parallel computing capacity; and (d) providing shareable web visual interfaces for visualizing the traffic flow and signal information stored in simulation outputs (e.g., regional traffic patterns and individual vehicle interactions) and visually comparing multiple simulation outputs both spatially and temporally. Furthermore, the paper presents the conceptual design and implementation of this application, and demonstrates the application’s performance for sharing, comparing, and visualizing simulation outputs from VISSIM and SUMO, two commonly used traffic simulation software programs.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2016

The Dynamics and Thermodynamics of Gaseous Molecule-Ions. Final report

The overall objectives of this research effort were to expand the capabilities of spectroscopic and ion chemistry tools for the structural characterization of polyatomic ions of relevance to the broad mission of the Department of Energy. Mass spectrometry currently plays an important role in virtually all of the molecular sciences by virtue of the value of the accurate measurement of mass and the structural information that can be derived from various structural probes based on, for example, ion chemistry, ion mobility, and ion spectroscopy. Mass spectrometry has long played important roles in supporting the missions of the Department of Energy and its predecessor agencies, particularly in the area of isotopic analysis of nuclides. Molecular mass spectrometry has played increasingly important roles is many aspects of the production and use of energy as the nation has diversified its energy portfolio. There is an ongoing need for the expansion of the measurement capabilities associated with molecular mass spectrometry that involves both technological developments as well as improved understanding of the chemical and physical processes that take place upon ionization and ion analysis in a mass spectrometer. Advances in mass spectrometry have impacted science broadly and further advances will be required to meet the needs of current energy and environmental research. This program has historically focused on the structural characterization of polyatomic ions, usually within the context of a tandem mass spectrometry experiment. A wide variety of physical and chemical processes can take place within a mass spectrometer and advantage can be taken of such processes to enhance the quality and quantity of information that can be derived for a given chemical system of interest. For example, ions can undergo interactions with neutral molecules/atoms, light, surfaces, electrons, or oppositely charged ions. The outcomes of all such interactions can be sensitive to the structures of the ions and are therefore candidates for probes of ion structure. This program has historically focused on the chemistry and physics associated with ion/neutral interactions at both low and high translational energies, and ion/ion reactions. The former area has involved the study of ion/molecule reactions at thermal energies and the extensive study of collisional activation under a wide variety of conditions. A major area of emphasis has been collisional activation in electrodynamic ion traps. The study of gas-phase ion/ion reactions within the context of tandem mass spectrometry was initiated in this program and has grown to be a major research area in this group. Most of the focus in ion/ion chemistry has been on proton transfer and electron transfer reactions and some of the work in the previous budget period was directed, in particular, to fundamental aspects of electron transfer. Recently, the discovery of selective covalent ion/ion reactions has opened up new vistas for research that will expand significantly the capabilities of tandem mass spectrometry for the structural characterization of polyatomic ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

HOW BASIC RESEARCH PAYS OFF: 10 Winners from an Extraordinary Competition

In celebration of the ten-year anniversary of the Energy Frontier Research Center (EFRC) program, the Department of Energy (DOE) sponsored a competition among current and past EFRC awardees. The competition aimed to select ten awardees that best embody the extraordinary impact of EFRC-sponsored basic research. The competition solicited entries in three categories: the training of the next generation of scientific talent; the discovery of novel scientific ideas; and the development of advanced technologies and tools. This brochure summarizes the remarkable accomplishments of the 10 winners.

09 BIOMASS FUELS↗
DOE OSTI2020

Cooperative Research and Development Agreement With Georgetown University Report: National Institutes of Health, National Center for Advancing Translational Sciences Clinical and Translational Science Award

Oak Ridge National Laboratory (ORNL) is participating with Georgetown University (GU) as a subrecipient in response to the National Institutes of Health (NIH), National Center for Advancing Translational Sciences (NCATS) Clinical and Translational Science Award (CTSA) (U54 Clinical Trial Optional) funding opportunity announcement. This Cooperative Research and Development Agreement is put in to place to facilitate the development and implementation of clinical interventions that demonstrably improve human health is currently a complex, recursive, and inefficient process that leads to delays of years or decades before discoveries in biomedical research result in health benefits for patients and communities. NCATS conducts and supports research in the science of translation, to discover the mechanistic and operational principles of the intervention development and dissemination process, thereby providing the scientific foundation for improvements in translational efficiency that will accelerate the realization of interventions that improve human health. Under NCATS’ leadership, the CTSA Program supports a national network of medical research institutions called hubs. GU is the lead institution in one of the NIH hubs that was created as a result of a previous NIH CTSA. The missions of the GU have historically included the advancement of health through research in the clinical and biomedical sciences, the education of future leaders in medical and nursing practice and academia, and the provision of compassionate and scientifically competent patient care and service to the Washington, DC community and the nation. GU is the lead institution for the Georgetown-Howard Universities Center for Clinical and Translational Science (GHUCCTS), a multi-institutional partnership of medical research institutions forged from a desire to promote clinical research and translational science. Through multiple collaborations among these institutions, GHUCCTS is transforming clinical research and translational science in order to bring new scientific advances to health care. Oak Ridge National Laboratory is the Department of Energy's (DOE) largest science and energy laboratory. Managed since April 2000 by a partnership of the University of Tennessee and Battelle, ORNL was established in 1943 as a part of the secret Manhattan Project to pioneer a method for producing and separating plutonium. During the 1950s and 1960s, ORNL became an international center for the study of nuclear energy and related research in the physical and life sciences. With the creation of DOE in the 1970s, ORNL's mission broadened to include a variety of energy technologies and strategies. Today the laboratory supports the nation with a peacetime science and technology mission that is just as important as, but very different from, its role during the Manhattan Project. ORNL is home to the world's premier center for high performance supercomputing to enable scientific discovery. ORNL has extensive expertise in various areas of computer science that are uniquely situated to support GU. Additionally, ORNL’s leading computational user facilities present a unique opportunity to leverage the largest scale machines for open science in support of the stated mission of the NCATS CTSA. ORNL's partnership with GU will offer unparalleled opportunity in data analytics, deep-learning, artificial intelligence, and urban dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A Visual Comparison of Silent Error Propagation

High-performance computing (HPC) systems play a critical role in facilitating scientific discoveries. Their scale and complexity (e.g., the number of computational units and software stack) continue to grow as new systems are expected to process increasingly more data and reduce computing time. However, with more processing elements, the probability that these systems will experience a random bit-flip error that corrupts a program's output also increases, which is often recognized as silent data corruption. Analyzing the resiliency of HPC applications in extreme-scale computing to silent data corruption is crucial but difficult. An HPC application often contains a large number of computation units that need to be tested, and error propagation caused by error corruption is complex and difficult to interpret. Here, to accommodate this challenge, we propose an interactive visualization system that helps HPC researchers understand the resiliency of HPC applications and compare their error propagation. Our system models an application's error propagation to study a program's resiliency by constructing and visualizing its fault tolerance boundary. Coordinating with multiple interactive designs, our system enables domain experts to efficiently explore the complicated spatial and temporal correlation between error propagations. At the end, the system integrated a nonmonotonic error propagation analysis with an adjustable graph propagation visualization to help domain experts examine the details of error propagation and answer such questions as why an error is mitigated or amplified by program execution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

The relationship between large-scale and convective states in the tropics - Towards an improved representation of convection in large-scale models

This report summarises an investigation into the relationship of tropical thunderstorms to the atmospheric conditions they are embedded in. The study is based on the use of radar observations at the Atmospheric Radiation Measurement site in Darwin run under the auspices of the DOE Atmospheric Systems Research program. Linking the larger scales of the atmosphere with the smaller scales of thunderstorms is crucial for the development of the representation of thunderstorms in weather and climate models, which is carried out by a process termed parametrisation. Through the analysis of radar and wind profiler observations the project made several fundamental discoveries about tropical storms and quantified the relationship of the occurrence and intensity of these storms to the large-scale atmosphere. We were able to show that the rainfall averaged over an area the size of a typical climate model grid-box is largely controlled by the number of storms in the area, and less so by the storm intensity. This allows us to completely rethink the way we represent such storms in climate models. We also found that storms occur in three distinct categories based on their depth and that the transition between these categories is strongly related to the larger scale dynamical features of the atmosphere more so than its thermodynamic state. Finally, we used our observational findings to test and refine a new approach to cumulus parametrisation which relies on the stochastic modelling of the area covered by different convective cloud types.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Charge Recombination, Transport Dynamics, and Interfacial Effects in Organic Solar Cells

The need for renewable sources of energy is well known. Conversion of sunlight to electricity using solar cells is one of the most important opportunities for creating renewable energy sources. The research carried out under DE-FG02-08ER46535 focused on the science and technology of “Plastic” solar cells comprised of organic (i.e. carbon based) semiconductors. The Bulk Heterojunction concept involves a phase separated blend of two organic semiconductors each with dimensions in the nano-meter length scale --- one a material that functions as a donor for electrons and the other a material that functions as an acceptor for electrons. The nano-scale inter-penetrating network concept for “Plastic” solar cells was created at UC Santa Barbara. A simple measure of the impact of this concept can be obtained from a Google search which gives 244,000 “hits” for the Bulk Heterojunction solar cell. Research funded through this program focused on four major areas: 1. Interfacial effects in organic photovoltaics, 2. Charge transfer and photogeneration of mobile charge carriers in organic photovoltaics, 3. Transport and recombination of the photogenerated charge carriers in organic photovoltaics, 4. Synthesis of novel organic semiconducting polymers and semiconducting small molecules, including conjugated polyelectrolytes. Following the discovery of ultrafast charge transfer at UC Santa Barbara in 1992, the nano-organic (Bulk Heterojunction) concept was formulated. The need for a morphology comprising two interpenetrating bicontinuous networks was clear: one network to carry the photogenerated electrons (negative charge) to the cathode and one network to carry the photo-generated holes (positive charge) to the anode. This remarkable self-assembled network morphology has now been established using Transmission electron Microscopy (TEM) either in the Phase Contrast mode or via TEM-Tomography. The steps involved in delivering power from a solar cell to an external circuit are the following: • Photo-excitation of the donor (or the acceptor). • Charge transfer with holes in the donor domain and electrons in the acceptor domain. • Sweep-out to electrodes prior to recombination by the internal electric field. • Energy delivered to the external circuit. Each of these four steps was studied in detail using a wide variety of organic semiconductors with different molecular structures. This UC Santa Barbara group was the first to clarify the origin and the mechanism involved in the ultrafast charge transfer process. The ultrafast charge transfer (time scale approximately 100 times faster than the first step in the photo-synthesis of green plants) is the fundamental reason for the potential for high power conversion efficiency of sunlight to electricity from plastic solar cells. The UCSB group was the first to emphasize, clarify and demonstrate the need for sweep-out to electrodes prior to recombination by the internal electric field. The UCSB group was the first to synthesize small molecule organic semiconductors capable of high power conversion efficiencies. The results of this research were published in high impact peer-reviewed journals. Our published papers (40 in number) provide answers to fundamental questions that have been heavily discussed and debated in the field of Bulk Heterojunction Solar Cells; scientific questions that must be resolved before this technology can be ready for commercialization in large scale for production of renewable energy. Of the forty publications listed, nineteen were co-authored by two or more of the PIs, consistent with the multi-investigator approach described in the original proposal. The specific advantages of this “plastic” solar cell technology are the following: a. Manufacturing by low-cost printing technology using soluble organic semiconductors; this approach can be implemented in large scale by roll-to-roll printing on plastic substrates. b. Low energy cost in manufacturing; all steps carried out at room temperature (approx. a factor of ten less than the use of Silicon which requires high temperature processing). c. Low carbon footprint d. Lightweight, flexible and rugged Because of the resolution of many scientific issues, a significant fraction of which were addressed in the research results of DE-FG02-08ER46535, the power conversion efficiencies are improving at an ever increasing rate. During the funding period of DE-FG02-08ER46535, the power conversion efficiencies of plastic solar cells improved from just a few per cent to values greater than 11% with contributions from our group and from researchers all over the world.

14 SOLAR ENERGY↗