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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Liquid-phase oxidation of cyclohexane. Elementary steps in the developed process, reactivity, catalysis, and problems of conversion and selectivity

The literature data concerning features of the kinetics and mechanisms of elementary steps of liquid-phase oxidation of cyclohexane and its oxygen derivatives are considered and analyzed. A comparison of rates of intermolecular and intramolecular reactions of cyclohexylperoxyl radicals under the industrial conditions indicated a necessity to take into account intramolecular interactions. The occurrence of cross recombination of hydroperoxyl and α-hydroxyperoxyl radicals without chain termination in the course of cyclohexanol and 2-hydroxycyclohexanol oxidation was proved. A significance of degenerate branching reactions involving cyclohexyl hydroperoxide in the industrial process of cyclohexane oxidation at 423 K was evaluated. The influence of the electron-withdrawing functional groups on the reactivity of carbon–hydrogen bonds of organic compounds in the reactions with electrophilic peroxyl radicals was studied. The low conversion of a substrate in the industrial process are mainly caused by the radicalchain oxidation of cyclohexanone leading only to by-products. The catalysts of cyclohexane oxidation, viz., compounds of variable valence metals, affect the reaction rate and ratio of the yields of the target products (cyclohexyl hydroperoxide, cyclohexanol, and cyclohexanone) but exert no effect on their relative reactivity. The use of the catalytic additives increasing the yield of cyclohexanone in the step of cyclohexane oxidation in the production of caprolactam is revealed to be inexpedient.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Plastic scintillators with high loading of one or more metal carboxylates

In one embodiment, a material includes at least one metal compound incorporated into a polymeric matrix, where the metal compound includes a metal and one or more carboxylate ligands, where at least one of the one or more carboxylate ligands includes a tertiary butyl group, and where the material is optically transparent. In another embodiment, a method includes: processing pulse traces corresponding to light pulses from a scintillator material; and outputting a result of the processing, where the scintillator material comprises at least one metal compound incorporated into a polymeric matrix, the at least one metal compound including a metal and one or more carboxylate ligands, where at least one of the one or more carboxylate ligands has a tertiary butyl group, and where the scintillator material is optically transparent and has an energy resolution at 662 keV of less than about 20%.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Competition between Singlet Fission and Spin‐Orbit‐Induced Intersystem Crossing in Anthanthrene and Anthanthrone Derivatives

Abstract Singlet and triplet excited‐state dynamics of anthanthrene and anthanthrone derivatives in solution are studied. Triisopropylsilyl‐ (TIPS) or H‐terminated ethynyl groups are used to tune the singlet and triplet energies to enable their potential applications in singlet fission and triplet fusion processes. Time‐resolved optical and electron paramagnetic resonance (EPR) spectroscopies are used to obtain a mechanistic understanding of triplet formation. The anthanthrene derivatives form triplet states efficiently at a rate (ca. 10 7 s −1 ) comparable to radiative singlet fluorescence processes with approximately 30 % triplet yields, despite their large S 1 ‐T 1 energy gap (>1 eV) and the lack of carbonyl groups. In contrast, anthanthrone has a higher triplet yield (50±10 %) with a faster intersystem crossing rate (2.7 10 8 s −1 ) because of the n‐π* character of the S 1 ←S 0 transition. Analysis of time‐resolved spin‐polarized EPR spectra of these compounds reveals that the triplet states are primarily generated by the spin‐orbit‐induced intersystem crossing mechanism. However, at high concentrations, the EPR spectrum of the 4,6,10,14‐tetrakis(TIPS‐ethynyl)anthanthrene triplet state shows a significant contribution from a non‐Boltzmann population of the m s =0 spin sublevel, which is characteristic of triplet formation by singlet fission.

Jue Bae, Youn↗
NASA NTRS2010

Proposal for Ground Safety Review Coordination at ISS Launch Sites

As the transportation of ISS payloads and cargo shifts from KSC to other launch sites, close coordination of ground safety review processes would be of benefit to all parties. The benefit would have the launch sites receiving consistent data that would require less effort to review while still meeting their needs. Until recently, ground safety focus for the ISS program has been almost exclusively for prelaunch processing at KSC/post-landing processing at KSC/DFRC Each launch site, used by the ISS Program, has a ground safety review process. Ground safety viewed as local prerogative. Up till now, ground processing has consisted of low risk/low hazard items; but this will not always be the case. Recent coordination issues associated with the ground safety review of ORU's to be processed at Tanegashima for HTV-2, illustrate that IP ground safety review processes are not well understood by the ISS community at large. Confusion for data providers (US only?). Lack of internal review process for data being submitted to launch sites can lead to inconsistent submittals. NCRs/HRs. Majority of IP ground safety requirements are based upon old KHB 1700.7 (now KNPR 8715.3, Chapter 20). Proposals include: Establish a ground safety working group as part of the MS&MAP. Search for efficiencies in requirements and data submittal processes. Document processes in NSTS 13830/SSP 30599. Each launch site report out its payload ground safety status at the F2F (Monthly's as required). Completions/due dates/NCRs/issues/changes. Establish internal processes for review of ground safety submittals.

Kirkpatrick, Paul D.↗
DOE OSTI2016

Purification and preparation of graphite oxide from natural graphite

Graphite oxide has attracted much interest as a possible route for preparation of natural graphite in the large-scale production and manipulation of graphene as a material with extraordinary electronic properties. Graphite oxide was prepared by modified Hummers method from purified natural graphite sample from West Kalimantan. We demonstrated that natural graphite is well-purified by acid leaching method. The purified graphite was proceed for intercalating process by modifying Hummers method. The modification is on the reaction time and temperature of the intercalation process. The materials used in the intercalating process are H{sub 2}SO{sub 4} and KMNO{sub 4}. The purified natural graphite is analyzed by carbon content based on Loss on Ignition test. The thermo gravimetricanalysis and the Fouriertransform infrared spectroscopy are performed to investigate the oxidation results of the obtained GO which is indicated by the existence of functional groups. In addition, the X-ray diffraction and energy dispersive X-ray spectroscopy are also applied to characterize respectively for the crystal structure and elemental analysis. The results confirmed that natural graphite samples with 68% carbon content was purified into 97.68 % carbon content. While the intercalation process formed a formation of functional groups in the obtained GO. The results show that the temperature and reaction times have improved the efficiency of the oxidation process. It is concluded that these method could be considered as an important route for large-scale production of graphene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

NASA's Rodent Research Project: Validation of Flight Hardware, Operations and Science Capabilities for Conducting Long Duration Experiments in Space

Research using rodents is an essential tool for advancing biomedical research on Earth and in space. Rodent Research (RR)-1 was conducted to validate flight hardware, operations, and science capabilities that were developed at the NASA Ames Research Center. Twenty C57BL/6J adult female mice were launched on Sept 21, 2014 in a Dragon Capsule (SpaceX-4), then transferred to the ISS for a total time of 21-22 days (10 commercial mice) or 37 (10 validation mice). Tissues collected on-orbit were either rapidly frozen or preserved in RNA later at less than or equal to -80 C (n=2/group) until their return to Earth. Remaining carcasses were rapidly frozen for dissection post-flight. The three controls groups at Kennedy Space Center consisted of: Basal mice euthanized at the time of launch, Vivarium controls, housed in standard cages, and Ground Controls (GC), housed in flight hardware within an environmental chamber. FLT mice appeared more physically active on-orbit than GC, and behavior analysis are in progress. Upon return to Earth, there were no differences in body weights between FLT and GC at the end of the 37 days in space. RNA was of high quality (RIN greater than 8.5). Liver enzyme activity levels of FLT mice and all control mice were similar in magnitude to those of the samples that were optimally processed in the laboratory. Liver samples collected from the intact frozen FLT carcasses had RNA RIN of 7.27 +/- 0.52, which was lower than that of the samples processed on-orbit, but similar to those obtained from the control group intact carcasses. Nonetheless, the RNA samples from the intact carcasses were acceptable for the most demanding transcriptomic analyses. Adrenal glands, thymus and spleen (organs associated with stress response) showed no significant difference in weights between FLT and GC. Enzymatic activity was also not significantly different. Over 3,000 tissues collected from the four groups of mice have become available for the Biospecimen Sharing Program. Together, these validation flight findings demonstrate the capability to support long-duration RR on the ISS to achieve both basic science and biomedical objectives.

rodents↗
NASA NTRS2012

Sensitivity of Ocean Reflectance Inversion Models for Identifying and Discriminating Between Phytoplankton Functional Groups

The daily, synoptic images provided by satellite ocean color instruments provide viable data streams for observing changes in the biogeochemistrY of marine ecosystems. Ocean reflectance inversion models (ORMs) provide a common mechanism for inverting the "color" of the water observed a satellite into marine inherent optical properties (lOPs) through a combination of empiricism and radiative transfer theory. lOPs, namely the spectral absorption and scattering characteristics of ocean water and its dissolved and particulate constituents, describe the contents of the upper ocean, information critical for furthering scientific understanding of biogeochemical oceanic processes. Many recent studies inferred marine particle sizes and discriminated between phytoplankton functional groups using remotely-sensed lOPs. While all demonstrated the viability of their approaches, few described the vertical distributions of the water column constituents under consideration and, thus, failed to report the biophysical conditions under which their model performed (e.g., the depth and thickness of the phytoplankton bloom(s)). We developed an ORM to remotely identifY Noctiluca miliaris and other phytoplankton functional types using satellite ocean color data records collected in the northern Arabian Sea. Here, we present results from analyses designed to evaluate the applicability and sensitivity of the ORM to varied biophysical conditions. Specifically, we: (1) synthesized a series of vertical profiles of spectral inherent optical properties that represent a wide variety of bio-optical conditions for the northern Arabian Sea under aN Miliaris bloom; (2) generated spectral remote-sensing reflectances from these profiles using Hydrolight; and, (3) applied the ORM to the synthesized reflectances to estimate the relative concentrations of diatoms and N Miliaris for each example. By comparing the estimates from the inversion model to those from synthesized vertical profiles, we were able to identifY those bio-optical conditions under which the inversion model performs both well and poorly.

Werdell, P. Jeremy↗
DOE OSTI2019

Stakeholder Analysis Report Subtask 3.3 – CarbonSAFE Illinois East Sub-Basin Topical Report 8

Effective stakeholder engagement has been proven to be a critical component in the success of numerous CCS activities and is essential if the technology is to be widely developed in the future. This report contains a stakeholder assessment and highlights some engagement activities conducted during the CarbonSAFE Illinois East Sub-Basin Prefeasibility study. This report is intended to lay the groundwork and provide recommendations for the Wabash CarbonSAFE Feasibility project, currently underway in conjunction with the Wabash Valley Resources ammonia plant retrofit taking place at the former Terre Haute US DOE integrated gasification combined cycle plant. The analysis sets the stage for identifying and understanding the concerns of key stakeholders, describes actions currently underway, highlights perceptions of potential benefits and risks of project activities, and provides recommendations for short- and long-term forms of engagement. This study used social site characterization methods to better understand local and regional stakeholder positions and needs. The stakeholder engagement strategy will emphasize engagement with stakeholders that enable project development and those that are impacted by the project. The stakeholder analysis process can be broken down into the four basic steps of: identifying, analyzing, mapping, and prioritizing. Various stakeholders were identified by literature search, and additionally by a group of approximately twenty Indiana University SPEA master’s students via a stakeholder workshop. The stakeholder analysis and mapping process is used to help prioritize stakeholder engagement strategies; engagement strategies must be developed with particular stakeholder concerns in mind and messages tailored to those stakeholders’ needs. The stakeholder map with engagement strategy developed for this analysis suggests state government, industry, federal government, and state education are predicted to have the highest interest and influence and should be a priority focus in engagement. Local media, local landowners, local government, and utilities are predicted to have high influence but low interest and may also be a high priority group to engage. Environmental and economic impacts of activities that are considered to be important by stakeholders in the present day (key) or activities that have taken place in the past (legacy) can impact stakeholder perspectives and need to be considered when creating a stakeholder engagement strategy. The issue of environmental clean-up was identified in both the social media analysis and also through USEPA Environmental Justice analysis tools. Thus, it is clear this will be an important factor for consideration in any stakeholder engagement conducted in and around Terre Haute. Furthermore, stakeholder engagement education materials will need to emphasize that carbon dioxide is not a hazardous material, as well as address FAQs regarding CCS. In addition, recommendations for consideration when developing the stakeholder engagement strategy for projects in the Illinois East Sub-Basin in general and related to the Wabash CarbonSAFE project specifically include: drawing clear lines of responsibility between Wabash Valley Resources and ISGS-led Wabash CarbonSAFE that allow the projects to manage integration and messaging; the need for ISGS and other partners to maintain objectivity and remain trusted sources of information; monitoring of social media and continuing to engage with key stakeholder groups; and providing support for key stakeholders to become sources of project information and project champions.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Demonstration of the On-the-Fly Shielding Analysis Method: Spent Fuel and Waste Disposition

This report documents work performed supporting the US Department of Energy (DOE) Office of Nuclear Energy (NE) Spent Fuel and Waste Disposition (SFWD) Integrated Waste Management activities under work breakdown structure element 1.08.02.04.01, “Data and Tools Development, Validation, and Maintenance.” In particular, this report fulfills milestone M3SF-21OR020401016, “Implement on-the-fly dose analysis methodology in UNF-ST&DARDS” within work package SF-21OR02040101, “Commercial SNF Characterization - ORNL.” The Used Nuclear Fuel - Storage, Transportation & Disposal Analysis Resource and Data System (UNFST& DARDS) enables automated dose rate calculations for spent nuclear fuel (SNF) transportation packages and storage casks using a Monte Carlo radiation transport code. The explicit method uses a detailed model of the SNF system and its contents. Therefore, a dose rate calculation is required for each as-loaded transportation package or storage cask because the SNF assemblies within a canister typically have unique irradiation characteristics. An alternate method, referred to as the “on-the-fly” shielding analysis method, has been proposed that requires only a set of Monte Carlo dose rate calculations for each transportation packaging/storage cask design. The results of the Monte Carlo dose rate calculations are independent of the SNF assembly irradiation and decay characteristics. The dose rate values may then be combined with the radiation source strength of the SNF assemblies associated with a particular transportation packaging/storage cask design to determine actual dose rates. This report presents on-the-fly dose rate calculations for a representative SNF storage cask and verification of the on-the-fly dose rate calculation results by comparison with reference dose rate calculations using the explicit Monte Carlo dose rate calculation. The on-the-fly shielding analysis method was implemented in UNF-ST&DARDS. A Python program was developed to process the MAVRIC dose rate results obtained by source particle type, energy group, and fuel geometry region. A Python processor created binary files, which were saved as a special UNF-ST&DARDS library for on-the- fly shielding analyses. UNF-ST&DARDS uses the precalculated on-the-fly binary libraries generated by the Python data processor and directly executes the Python code for on-the-fly dose analysis. This Python code unzips the pre-generated binary files mentioned above, reads the data, and combines them with user-specified sources for dose and uncertainty calculations. The Python programs were verified using Excel calculations and by comparison with the values obtained with the MAVRIC post-processing utilities applied to the 3dmap files. This method can currently be used to determine dose rates for as-loaded HI-STORM FW storage casks. The UNF-ST&DARDS analysis wizard for on-the-fly shielding analysis is described in this report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1997

Observational Search for Cometary Aging Processes

The scientific objectives of this study were (i) to search for physical differences in the behavior of the dynamically new comets (those which are entering the solar system for the first time from the Oort cloud) and the periodic comets, and (ii) to interpret these differences, if any, in terms of the physical and chemical nature of the comets and the evolutionary histories of the two comet groups. Because outer solar system comets may be direct remnants of the planetary formation processes, it is clear that the understanding of both the physical characteristics of these bodies at the edge of the planet forming zone and of their activity at large heliocentric distances, r, will ultimately provide constraints on the planetary formation process both in our Solar System and in extra-solar planetary systems. A combination of new solar system models which suggest that the protoplanetary disk was relatively massive and as a consequence comets could form at large distances from the sun (e.g. from the Uranus-Neptune region to the vicinity of the Kuiper belt), observations of activity in comets at large r, and laboratory experiments on low temperature volatile condensation, are dramatically changing our understanding of the chemical'and physical conditions in the early solar nebula. In order to understand the physical processes driving the apparent large r activity, and to address the question of possible physical and chemical differences between periodic, non-periodic and Oort comets, the PI has been undertaking a long-term study of the behavior of a significant sample of these comets (approximately 50) over a wide range of r to watch the development, disappearance and changing morphology of the dust coma. The ultimate goal is to search for systematic physical differences between the comet classes by modelling the coma growth in terms of volatile-driven activity. The systematic observations for this have been ongoing since 1986, and have been obtained over the course of approximately 300 nights using the telescopes on Mauna Kea, Kitt Peak, Cerro Tololo, the European Southern Observatory, and several other large aperture facilities. A greater than 2 TB database of broad band comet images has been obtained which follows the systematic development and fading of the cometary coma for the comets in the database. The results to date, indicate that there is a substantial difference in the brightness and the amount of dust as a function of r between the two comet classes. In addition to this major finding, the program has been responsible for several exciting discoveries, including: the P/Halley outburst at r = 14.3 AU, the discovery of Chiron's coma and modelling and observations of the gravitationally bound component, observational evidence that activity continues out beyond r = 17 AU for many dynamically new comets

Meech, Karen J.↗
DOE OSTI2013

Functionalized mesoporous silica materials for molsidomine adsorption: Thermodynamic study

A series of unmodified and organically modified mesoporous silica materials was prepared. The unmodified mesoporous silica was synthesized via sol–gel synthesis in the presence of D-glucose as pore-forming agent. The functionalized by phenyl, aminopropyl and mercaptopropyl groups silica materials were prepared via grafting. The fabricated adsorbent materials were characterized by Fourier transform infrared spectroscopy (FTIR) analysis, N{sub 2} adsorption/desorption and elemental analysis methods. Then their adsorption properties for mesoionic dug molsidomine were investigated at 290–313 K and physiological pH value. Thermodynamic parameters of molsidomine adsorption on the synthesized materials have been calculated. The obtained results showed that the adsorption process of molsidomine on the phenyl modified silica is the most quantitatively and energetically favorable. The unmodified and mercaptopropyl modified silica materials exhibit significantly higher adsorption capacities and energies for molsidomine than the aminopropyl modified sample. The effects are discussed from the viewpoint of nature of specific interactions responsible for the adsorption. - Graphical abstract: Comparative analysis of the thermodynamic characteristics of molsidomine adsorption showed that the adsorption process on mesoporous silica materials is controlled by chemical nature of surface functional groups. Molsidomine adsorption on the phenyl modified silica is the most quantitatively and energetically favorable. Taking into account ambiguous nature of mesoionic compounds, it was found that molsidomine is rather aromatic than dipolar. Display Omitted - Highlights: • Unmodified and organically modified mesoporous silica materials were prepared. • Molsidomine adsorption on the silica materials was studied. • Phenyl modified silica shows the highest adsorption capacity and favorable energy. • Molsidomine exhibits the lowest affinity to aminopropyl modified silica.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

In-Process Monitoring and Structural Health Monitoring of Large-Scale Additive Manufacturing Using Acoustic Emission Technique

ORNL collaborated with MISTRAS Group, Inc. to investigate acoustic emission (AE) as a structural health monitoring (SHM) method for large-scale additive manufacturing (AM). Large-scale AM is being adapted as method of producing large structures in a short lead time and cost-effective way. With the growing advancement in AM techniques and application, machine monitoring and part qualification is highly needed. There has been leading research focused on the manufacturing, feedstock material but minimum research on the SHM, defect detection, and nondestructive evaluation (NDE) for AM. Scanning large structure using conventional nondestructive testing (NDT) techniques, such as ultrasound or X-ray, and searching for potential defects can be very time consuming, challenging and cost prohibitive. AE is a passive technique that can be used to monitor and locate defect progression in large structure by distributing group of sensors around the part. This project utilized AE technique and system manufactured/designed by MISTRAS Group to monitor large-scale AM equipment (i.e. Big Area Additive Manufacturing (BAAM) system located at the Oak Ridge National Laboratory – Manufacturing Demonstration Facility (ORNL-MDF) and the printed parts it produces. The AE system provided valuable insight on defect development/progression during and post-printing process.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A SOLAR FLARE DISTURBING A LIGHT WALL ABOVE A SUNSPOT LIGHT BRIDGE

With the high-resolution data from the Interface Region Imaging Spectrograph , we detect a light wall above a sunspot light bridge in the NOAA active region (AR) 12403. In the 1330 Å slit-jaw images, the light wall is brighter than the ambient areas while the wall top and base are much brighter than the wall body, and it keeps oscillating above the light bridge. A C8.0 flare caused by a filament activation occurred in this AR with the peak at 02:52 UT on 2015 August 28, and the flare’s one ribbon overlapped the light bridge, which was the observational base of the light wall. Consequently, the oscillation of the light wall was evidently disturbed. The mean projective oscillation amplitude of the light wall increased from 0.5 to 1.6 Mm before the flare and decreased to 0.6 Mm after the flare. We suggest that the light wall shares a group of magnetic field lines with the flare loops, which undergo a magnetic reconnection process, and they constitute a coupled system. When the magnetic field lines are pushed upward at the pre-flare stage, the light wall turns to the vertical direction, resulting in the increase of the light wall’s projective oscillation amplitude. After the magnetic reconnection takes place, a group of new field lines with smaller scales are formed underneath the reconnection site, and the light wall inclines. Thus, the projective amplitude notably decrease at the post-flare stage.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2011

2010 CEOS Field Reflectance Intercomparisons Lessons Learned

This paper summarizes lessons learned from the 2009 and 2010 joint field campaigns to Tuz Golu, Turkey. Emphasis is placed on the 2010 campaign related to understanding the equipment and measurement protocols, processing schemes, and traceability to SI quantities. Participants in both 2009 and 2010 used an array of measurement approaches to determine surface reflectance. One lesson learned is that even with all of the differences in collection between groups, the differences in reflectance are currently dominated by instrumental artifacts including knowledge of the white reference. Processing methodology plays a limited role once the bi-directional reflectance of the white reference is used rather than a hemispheric-directional value. The lack of a basic set of measurement protocols, or best practices, limits a group s ability to ensure SI traceability and the development of proper error budgets. Finally, rigorous attention to sampling methodology and its impact on instrument behavior is needed. The results of the 2009 and 2010 joint campaigns clearly demonstrate both the need and utility of such campaigns and such comparisons must continue in the future to ensure a coherent set of data that can span multiple sensor types and multiple decades.

Thome, Kurtis↗
DOE OSTI2021

Multi-Dimensional Scaling on Groups

Leveraging the intrinsic symmetries in data for clear and efficient analysis is an important theme in signal processing and other data-driven sciences. A basic example of this is the ubiquity of the discrete Fourier transform which arises from translational symmetry (i.e. time-delay/phase-shift). Particularly important in this area is understanding how symmetries inform the algorithms that we apply to our data. In this paper we explore the behavior of the dimensionality reduction algorithm multi-dimensional scaling (MDS) in the presence of symmetry. We show that understanding the properties of the underlying symmetry group allows us to make strong statements about the output of MDS even before applying the algorithm itself. In analogy to Fourier theory, we show that in some cases only a handful of fundamental ``frequencies'' (irreducible representations derived from the corresponding group) contribute information for the MDS Euclidean embedding.

Dimensionality reduction, Representation theory, D↗
DOE OSTI2019

Importance of m N{sup 6}-methyladenosine (m{sup 6}A) RNA modification in cancer

RNA methylation, which was identified back in 1970s, has gained remarkable interest in recent years as it was shown to be a reversible modification involved in many cellular processes like mRNA and miRNA processing, mRNA localisation, translation suppression, or activation. These, in turn, affect important bioprocesses such as tissue development, sex determination, and DNA damage response. Important group of proteins are responsible for adding, recognizing, and removing the methyl group to and from the RNA molecules, which are referred as writers, readers, and erasers, respectively. If any of the processes is not strictly controlled, this can cause abnormalities in gene expression, which result in diseases including cancers such as lung, pancreas, glioblastoma, and breast cancer. Mechanisms of RNA methylation and its role in various cancer types and diagnostic methods for RNA methylation are discussed in this article.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Review on first-principles study of defect properties of CdTe as a solar cell absorber

CdTe is one of the leading materials for high-efficiency, low-cost, and thin-film solar cells. In this work, we review the recent first-principles study of defect properties of CdTe and present that: (1) When only intrinsic defects are present, p-type doping in CdTe is weak and the hole density is low due to the relatively deep acceptor levels of Cd vacancy. (2) When only intrinsic defects present, the dominant non-radiative recombination center in p-type CdTe is Te-2+/Cd, which limits the carrier lifetime to be around 200 ns. (3) Extrinsic p-type doping in CdTe by replacing Te with group V elements generally will be limited by the formation of AX centers. This could be overcome through a non-equilibrium cooling process and the hole density can achieve 10^17 cm-3. However, the long-term stability will be a challenging issue. (4) Extrinsic p-type doping by replacing Cd with alkaline group I elements is limited by alkaline interstitials and a non-equilibrium cooling process can efficiently enhance the hole density to the order of 10^17 cm-3. (5) Cu and Cl treatments are discussed. In bulk CdTe, Cu can enhance p-type doping, but Cl is found to be unsuitable for this. Both Cu and Cl show segregation at grain boundaries, especially at those with Te-Te wrong bonds. (6) External impurities are usually incorporated by diffusion. Therefore, the diffusion processes in CdTe are investigated. We find that cation interstitial (Nai, Cui) diffusion follows relatively simple diffusion paths, but anion diffusion (Cli, Pi) follows more complicated paths due to the degenerated defect wavefunctions.

14 SOLAR ENERGY↗
DOE OSTI2019

Direct Observation of the Orientational Anisotropy of Buried Hydroxyl Groups inside Muscovite Mica

Muscovite mica (001) is a widely-used model surface for controlling molecular assembly and a common substrate for environmental adsorption processes. The mica (001) surface displays near trigonal symmetry, but many molecular adsorbates — including water — exhibit unequal probabilities of alignment along its three nominally equivalent lattice directions. Buried hydroxyl groups within the muscovite structure are speculated to be responsible, but direct evidence is lacking. Here we utilize vibrational sum frequency generation spectroscopy (vSFG) to characterize the orientation and hydrogen-bonding environment of near-surface hydroxyls inside mica. Multiple distinct peaks are detected in the O-H stretch region, which we attribute to Si/Al substitution in the SiO4 tetrahedron and K+ ion adsorption above the hydroxyls based on density functional theory simulations. Our findings demonstrate that vSFG can identify the absolute orientation of –OH groups and hence the surface termination at a mica surface, providing a means to investigate how –OH groups influence molecular adsorption and better understand mica stacking-sequences and physical behavior.

Tuladhar, Aashish↗