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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Assessment of Quality Management for Transport Packages Not Requiring Authority Design Approval - 18194

The majority of transports of radioactive materials are carried out in packages which don't need a package design approval of a competent authority. Low active radioactive materials are transported in such kind of packages e.g. in the medical and pharmaceutical industry and in the nuclear industry as well. In Germany the decision to phase out nuclear energy leads to a strong demand for packages to transport low and middle active radioactive waste due to the dismantling and decommissioning of nuclear power plants. According to IAEA regulations the 'non-competent authority approved package types' are the excepted packages and the industrial packages of Type IP-1, IP-2 and IP-3 and of Type A. For the packages of Type IP-2, IP-3 and Type A an assessment by the German competent authority is required for the quality management for the design, manufacture, testing, documentation, use, maintenance and inspection. In general a compliance audit of the manufacturer of the packaging is required during this assessment procedure. Their regulatory level in the IAEA regulations is not comparable with the regulatory density for packages requiring competent authority design approval. The countries apply different approaches within the assessment of the quality assurance measures in the management system as well as in the quality assurance program of a special package design. To use the package or packaging in a safe manner and in compliance with the regulations a management system for each phase of the life of the package or packaging is necessary. In order to help manufactures, which measurements and documents are needed for the assessment procedure, BAM developed a guideline. The guideline BAM-GGR 016 [5] describes the needed quality management for the design, manufacture, testing, documentation, use, maintenance and inspection of a packaging and the package. The poster to be presented will explain the different requirements of the quality assurance measures and give examples. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

An Historic Perspective of NPDES Individual Permit for Storm Water Discharges from Solid Waste Management Units at Los Alamos National Laboratory - 18667

The Los Alamos National Laboratory (LANL) and the associated communities of Los Alamos and White Rock are located in Los Alamos County in north-central New Mexico approximately 60 mi north-northeast of Albuquerque and 25 mi northwest of Santa Fe. The 36-mi{sup 2} facility is situated on the Pajarito Plateau, which consists of a series of fingerlike mesas separated by deep east-to-west oriented canyons cut by predominately ephemeral and intermittent streams. The mesa tops range in elevation from approximately 7800 ft. on the flanks of the Jemez Mountains to about 6200 ft. at their eastern termination above the Rio Grande Canyon. The land surrounding the Laboratory is largely undeveloped. Public access to much of the facility is limited for safety and security reasons. Large tracts of surrounding land are held by the U.S. Forest Service (Santa Fe National Forest), the Bureau of Land Management (Bandelier National Monument), the General Services Administration and San Ildefonso Pueblo. Storm water discharges from Solid Waste Management Units (SWMUs) have been regulated at the LANL since the early 1990's and have evolved into an Individual Stormwater Permit (IP) that may be one of the most complex in the nation. Historically, storm water discharges from SWMUs at LANL were regulated under a nationwide general permit using a watershed based approach requiring a Storm Water Pollution Prevention Plan (SWPPP), monitoring at sub-watershed scale 'USGS like' gage stations, and inspection and maintenance of erosion controls. In 2001, the Cerro Grande Fire destroyed many Laboratory structures, residential homes and over 80,000 acres of forested lands in the upper watershed above Los Alamos that significantly changed the local hydrology. Several years later, a Federal Facilities Compliance Agreement (FFCA) was issued by U.S. Environmental Protection Agency (USEPA) that was followed by a Clean Water Act lawsuit filed by concerned citizens, the result of which required more focus on stormwater discharges from individual SWMUs and an IP covering over 400 Sites. The IP contains non-numeric technology-based effluent limitations, coupled with a comprehensive, coordinated inspection and monitoring program, to minimize pollutants in LANL's storm water discharges associated with historical industrial activities from specified Sites. Non-numeric technology-based effluent limitations include minimizing pollutants in discharges through erosion and sedimentation controls, management of run-on and runoff, employee training, inspection and maintenance of controls, annual reporting and public involvement. The IP establishes Target Action Levels (TALs) that are equivalent to New Mexico State water-quality criteria. These TALs are used as benchmarks to determine the effectiveness of control measures implemented under the IP. That is, storm water quality sample results from SWMU discharges are compared with applicable TALs. If one or more sample results exceed a TAL, LANL must take additional corrective action. The TAL results are also confounded by high levels of naturally occurring constituents such as aluminum and gross alpha, and urban constituents such as copper, zinc and PCBs which may not be a source from the regulated SWMU. Due to the remote rugged terrain, security access issues, number of monitoring locations, stringent TALs, reporting requirements and public involvement requirements, this permit is likely one of the most stringent and complex in the country. The Laboratory has implemented this permit in a compliant manner for the past seven years and is anticipating the issuance of a new permit in the next few months. This paper will cover permit requirements related to control measure installations, monitoring, reporting and public involvement as well as process improvements and remaining water quality initiatives such as developing studies to address issues such as discriminating between natural background levels and LANL-related contaminants during the execution of this unique permit. (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

High solvent-resistant and integrally crosslinked polyimide-based composite membranes for organic solvent nanofiltration

This study reports a new class of integral polyimide (PI)-based thin film composite (TFC) membranes (with improved solvent resistance in both the skin layer and the substrate) for organic solvent nanofiltration (OSN). The OSN membrane was prepared via interfacial polymerization (IP) onto a PI ultrafiltration (UF) substrate, followed by an imidization, a chemical crosslinking, and a solvent activation process. During the IP process, m-phenylenediamine (MPD), dopamine (DA), and 1,2,4,5-benzene tetracarboxylic acyl chloride (BTAC) were respectively used as an aqueous monomer, an aqueous additive, and an organic monomer. We proved that amide bonding formed between MPD and the PI substrate during the immersion of the substrate in the aqueous MPD solution, thus providing a strong binding between the substrate and the subsequently formed skin layer of polyamide acid (PAA), which was formed due to reaction between MPD and BTAC during the IP process. DA contains amine group and could also help build a strong binding between the substrate and the skin layer during the same IP process. The subsequent imidization step converted the PAA molecules of the skin layer into PI polymers, which was quite similar to that of the substrate. The final crosslinking step crosslinked not only the inner molecules of the skin layer, and the inner molecules of the substrate, but also the interface molecules between the skin and substrate so as to form an integral composite membrane with improving solvent resistance. Finally, the fabricated OSN membranes under optimal preparation conditions exhibited an ethanol permeance of 2.03 L m -2 h -1 bar -1 with a rejection of 98% for Rhodamine B (479 Da) and exhibited an outstanding organic solvent resistance without compromising separation performance during the persistent immersion in DMF at 80 °C for two weeks, indicating a promising prospective in OSN applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Prompt acceleration of magnetospheric electrons to ultrarelativistic energies by the 17 March 2015 interplanetary shock

Trapped electrons in Earth's outer Van Allen radiation belt are influenced profoundly by solar phenomena such as high-speed solar wind streams, coronal mass ejections (CME), and interplanetary (IP) shocks. In particular, strong IP shocks compress the magnetosphere suddenly and result in rapid energization of electrons within minutes. It is believed that the electric fields induced by the rapid change in the geomagnetic field are responsible for the energization. During the latter part of March 2015, a CME impact led to the most powerful geomagnetic storm (minimum Dst = -223 nT at 17 March, 23 UT) observed not only during the Van Allen Probe era but also the entire preceding decade. Magnetospheric response in the outer radiation belt eventually resulted in elevated levels of energized electrons. The CME itself was preceded by a strong IP shock whose immediate effects vis-a-vis electron energization were observed by sensors on board the Van Allen Probes. The comprehensive and high-quality data from the Van Allen Probes enable the determination of the location of the electron injection, timescales, and spectral aspects of the energized electrons. The observations clearly show that ultrarelativistic electrons with energies E > 6 MeV were injected deep into the magnetosphere at L ≈ 3 within about 2 min of the shock impact. However, electrons in the energy range of ≈250 keV to ≈900 keV showed no immediate response to the IP shock. Finally, electric and magnetic fields resulting from the shock-driven compression complete the comprehensive set of observations that provide a full description of the near-instantaneous electron energization.

58 GEOSCIENCES↗
DOE OSTI2022

A multi-material platform for imaging of single cell-cell junctions under tensile load fabricated with two-photon polymerization

We previously reported a single-cell adhesion micro tensile tester (SCAμTT) fabricated from IP-S photoresin with two-photon polymerization (TPP) for investigating the mechanics of a single cell-cell junction under defined tensile loading. A major limitation of the platform is the autofluorescence of IP-S, the photoresin for TPP fabrication, which significantly increases background signal and makes fluorescent imaging of stretched cells difficult. In this study, we report the design and fabrication of a new SCAμTT platform that mitigates autofluorescence and demonstrate its capability in imaging a single cell pair as its mutual junction is stretched. By employing a two-material design using IP-S and IP-Visio, a photoresin with reduced autofluorescence, we show a significant reduction in autofluorescence of the platform. Further, by integrating apertures onto the substrate with a gold coating, the influence of autofluorescence on imaging is almost completely mitigated. With this new platform, we demonstrate the ability to image a pair of epithelial cells as they are stretched up to 250% strain, allowing us to observe junction rupture and F-actin retraction while simultaneously recording the accumulation of over 800 kPa of stress in the junction. In conclusion, the platform and methodology presented here can potentially enable detailed investigation of the mechanics of and mechanotransduction in cell-cell junctions and improve the design of other TPP platforms in mechanobiology applications.

Autofluorescence↗
DOE OSTI2018

Adsorption Efficiency of Polyaspartate-Montmorillonite Composite Towards the Removal of Pb(II) and Cd(II) from Aqueous Solution

The selective modification of sodium montmorillonite (Na{sup +}-Mt) surface with polyionene followed by poly (succinimde-co-aspartate) has been considered. Na{sup +}-Mt was allowed to react with well characterized polyionene in two fold excess. The resulting polyionene/Mt (IC) was further modified with poly (succinimide-co-aspartate) through an ion exchange process. The obtained polyaspartate/Mt (IPS) composite was characterized by elemental analysis, X-ray diffraction, FTIR spectroscopy, thermogravimetric analysis (TGA), scanning electron microscopy (SEM), and BET surface analyzer. The adsorption efficiency of IPS composite was investigated for the removal of Pb(II) and Cd(II) from aqueous solution under different experimental conditions including initial metal ions concentration, temperature and single and binary mixture systems of metal ions. The experimental data were analyzed by Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich models. Langmuir model reveals that the monolayer adsorption capacity of IPS was 92.59 and 67.57 mg/g for Pb(II) and Cd(II), respectively. The modification of parent Na{sup +}-Mt enhanced their adsorption capacity by about 87.91 and 29.84% for Pb(II) and Cd(II), respectively, due to inclusion of extra active sites of polyaspartate. The mean sorption energy, E calculated from Dubinin–Radushkevich isotherm were 2.75 and 1.98 kJ/mol for the adsorption of Pb(II) and Cd(II), respectively, indicating physical adsorption process. Also, The thermodynamic parameters were calculated and indicated that the adsorption was spontaneous and exothermic process. The mechanism of cation exchange and complexation of metal ions was suggested. IPS composite has a considerable potential for the removal of heavy metal ions from aqueous solution and wastewater stream.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fundamental microscopic properties as predictors of large-scale quantities of interest: Validation through grain boundary energy trends

Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. Here, we propose that such correlations can be efficiently discovered through simulations utilizing approximate interatomic potentials (IPs), which serve as an ensemble of “synthetic materials”. As a proof of principle we build a regression model relating canonical properties to the symmetric tilt grain boundary (GB) energy curves in face-centered cubic crystals, characterized by the scaling factor in the universal lattice matching model of Runnels et al. (2016), which we take to be our QoI. Our analysis recovers known correlations of GB energy to other properties and discovers new ones. We also demonstrate, using available density functional theory (DFT) GB energy data, that the regression model constructed from IP data is consistent with DFT results, confirming the assumption that the IPs and DFT belong to same statistical pool and thereby validating the approach. Regression models constructed in this fashion can be used to predict large-scale QoIs based on first-principles data and provide a general method for training IPs for QoIs beyond the scope of first-principles calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Economic analysis of a nuclear hybrid energy system in a stochastic environment including wind turbines in an electricity grid

The electricity market in the U.S. is moving toward an energy mix including more variable renewable energy (VRE) sources like wind and solar. This increasing VRE penetration is altering the profile of the net electricity demand. Normally, flexible generators (e.g. gas turbines) are used to absorb fluctuations in the electricity demand. Therefore, an increase in VRE also leads to an increase in installed capacity for such flexible generators which, in turn, may increase the price of electricity. Nuclear-Renewable Hybrid Energy Systems (N-R HES) are seen as a solution to this problem. The N-R HES contains a nuclear power plant electrically and/or thermally linked to an industrial process (IP). This paper demonstrates a new methodology and presents the corresponding RAVEN/Modelica-based software framework to evaluate the financial performance of N-R HES. The novelty of the method is that it explicitly incorporates the stochastic nature of N-R HES inputs such as electricity demand and wind speeds. The method is applied to a generic (rather than region-specific) N-R HES. The analysis shows that under the right market conditions, economic benefits can be achieved by adding a suitable IP to the base-load generator. In particular, there exists an optimal relationship between the IP capacity and the demand. Furthermore, global trends indicate VRE penetration raises the cost of electricity due to the added volatility, an issue only mitigated when operating with high profit margins for the IP.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Octanoic acid potentiates glucose-stimulated insulin secretion and expression of glucokinase through the olfactory receptor in pancreatic β-cells

Highlights: • Olfactory receptor Olfr15 is expressed on the plasma membranes of mouse pancreatic β-cells. • Octanoic acid potentiates glucose-stimulated insulin secretion via Olfr15. • Long-term octanoic acid treatment increases the expression of glucokinase via Olfr15. • Olfr15 expression is decreased and octanoic acid-induced insulin secretion is impaired in islets of diabetic model mice. Olfactory receptors (ORs) are G protein-coupled receptors that mediate olfactory chemosensation, leading to the perception of smell. ORs are expressed in many tissues, but their functions are largely unknown. Here, we show that the olfactory receptor Olfr15 is highly and selectively expressed in both mouse pancreatic β-cells and MIN6 cells. In addition, octanoic acid (OA), a medium-chain fatty acid, potentiates glucose-stimulated insulin secretion (GSIS). The OA-induced enhancement of GSIS was inhibited by Olfr15 knockdown. Treatment with a PLC inhibitor or an Ins(1,4,5)P{sub 3} receptor (IP{sub 3}R) antagonist also blocked the OA-induced enhancement of GSIS. These results suggest that OA potentiates GSIS via Olfr15 though the PLC-IP{sub 3} pathway. Furthermore, long-term treatment with OA increased cellular glucose uptake in MIN6 cells by up-regulating the expression of glucokinase (GK). Moreover, this process was blocked by an IP{sub 3}R antagonist and a Ca{sup 2+}/calmodulin-dependent protein kinase kinase (CaMKK) inhibitor. Similarly, OA stimulated GK promoter activity, while either Olfr15 or CaMKIV knockdown blocked the stimulatory effect of OA on GK promoter activity. These results suggest that long-term treatment of OA induces GK promoter activity via Olfr15 through the IP{sub 3}-CaMKK/CaMKIV pathway. In islets from type 2 diabetic mice, the expression level of Olfr15 and the OA-induced enhancement of GSIS were strongly reduced. Collectively, our results highlight the crucial role of the olfactory receptor Olfr15 in potentiating GSIS in pancreatic β-cells, suggesting that Olfr15 may be an important therapeutic target in type 2 diabetes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

The Electrolyte Genome project: A big data approach in battery materials discovery

We present a high-throughput infrastructure for the automated calculation of molecular properties with a focus on battery electrolytes. The infrastructure is largely open-source and handles both practical aspects (input file generation, output file parsing, and information management) as well as more complex problems (structure matching, salt complex generation, and failure recovery). Using this infrastructure, we have computed the ionization potential (IP) and electron affinities (EA) of 4830 molecules relevant to battery electrolytes (encompassing almost 55,000 quantum mechanics calculations) at the B3LYP/6-31+G(*) level. We describe automated workflows for computing redox potential, dissociation constant, and salt-molecule binding complex structure generation. We present routines for automatic recovery from calculation errors, which brings the failure rate from 9.2% to 0.8% for the QChem DFT code. Automated algorithms to check duplication between two arbitrary molecules and structures are described. We present benchmark data on basis sets and functionals on the G2-97 test set; one finding is that a IP/EA calculation method that combines PBE geometry optimization and B3LYP energy evaluation requires less computational cost and yields nearly identical results as compared to a full B3LYP calculation, and could be suitable for the calculation of large molecules. Our data indicates that among the 8 functionals tested, XYGJ-OS and B3LYP are the two best functionals to predict IP/EA with an RMSE of 0.12 and 0.27 eV, respectively. Application of our automated workflow to a large set of quinoxaline derivative molecules shows that functional group effect and substitution position effect can be separated for IP/EA of quinoxaline derivatives, and the most sensitive position is different for IP and EA. Published by Elsevier B.V

Battery↗
DOE OSTI2014

Cu{sup II} coordination polymers based on 5-methoxyisophthalate and flexible N-donor ligands: Structures and magnetic properties

Three Cu{sup II} coordination polymers, ([Cu{sub 2}(CH{sub 3}O-ip){sub 2}(bmib)]){sub n} (1), ([Cu{sub 2}(CH{sub 3}O-ip){sub 2}(bmib){sub 2}]){sub n} (2) and ([Cu(CH{sub 3}O-ip)(bbip)]∙2H{sub 2}O){sub n} (3) (CH{sub 3}O-H{sub 2}ip is 5-methoxyisophthalic acid, bmib is 1,4-bis(2-methylimidazol-1-yl)butane and bbip is 1,3-bis(1H-benzimidazolyl)propane), have been synthesized by hydrothermal methods. Complexes 1–3 were structurally characterized by elemental analysis, infrared (IR) spectra and X-ray single-crystal diffraction. Complex 1 shows a 3D six-connected self-penetrating network based on paddlewheel secondary building units. Complex 2 has a 3-fold interpenetrating 3D diamond framework. Complex 3 possesses a 1D tube-like chain. Thermo-gravimetric and magnetic properties of 1–3 were also investigated. - Graphical abstract: Structures and magnetic properties of copper(II) coordination polymers constructed from 5-methoxyisophthalate linker and two flexible N-donor ancillary ligands. Three copper(II) coordination polymers with 5-methoxyisophthalate and two related flexible N-donor ancillary ligands have been synthesized and structurally characterized. Moreover, thermal behaviors and magnetic properties of these complexes have also been investigated. - Highlights: • Three Cu(II) coordination polymers were synthesized. • The conformations of N-donor ligands and pH value have an effect on the final structures. • The magnetic properties of 1–3 have been investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Gut satiety hormones cholecystokinin and glucagon-like Peptide-1{sub 7-36} amide mediate anorexia induction by trichothecenes T-2 toxin, HT-2 toxin, diacetoxyscirpenol and neosolaniol

The food-borne trichothecene mycotoxins have been documented to cause human and animal food poisoning. Anorexia is a hallmark of the trichothecene mycotoxins-induced adverse effects. Type B trichothecenes have been previously demonstrated to elicit robust anorectic responses, and this response has been directly linked to secretion of the gut satiety hormones cholecystokinin (CCK) and glucagon-like peptide-1{sub 7–36} amide (GLP-1). However, less is known about the anorectic effects and underlying mechanisms of the type A trichothecenes, including T-2 toxin (T-2), HT-2 toxin (HT-2), diacetoxyscirpenol (DAS), neosolaniol (NEO). The purpose of this study was to relate type A trichothecenes T-2, HT-2, DAS and NEO-induced anorectic response to changes plasma concentrations of CCK and GLP-1. Following both oral gavage and intraperitoneal (IP) administration of 1 mg/kg bw T-2, HT-2, DAS and NEO evoked robust anorectic response and secretion of CCK and GLP-1. Elevations of plasma CCK markedly corresponded to anorexia induction by T-2, HT-2, DAS and NEO. Following oral exposure, plasma CCK was peaked at 6 h, 6 h, 2 h, 2 h and lasted up to 24 h, 24 h, > 6 h, > 6 h for T-2, HT-2, DAS and NEO, respectively. IP exposed to four toxins all induced elevation of CCK with peak point and duration at 6 h and > 24 h, respectively. In contrast to CCK, GLP-1 was moderately elevated by these toxins. Following both oral and IP exposure, T-2 and HT-2 evoked plasma GLP-1 elevation with peak point and duration at 2 h and 6 h, respectively. Plasma GLP-1 was peaked at 2 h and still increased at 6 h for IP and oral administration with DAS and NEO, respectively. In conclusion, CCK plays a contributory role in anorexia induction but GLP-1 might play a lesser role in this response. - Highlights: • Type A trichothecenes induce rapid and robust anorectic responses in the mouse. • Type A trichothecenes evoke elevation of gut satiety hormones CCK and GLP-1. • CCK and GLP-1 mediate anorexia induction by type A trichothecenes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2010

Induction of pluripotency by defined factors

Somatic cells can be reprogrammed into pluripotent stem cells by introducing a combination of several transcription factors. The induced pluripotent stem (iPS) cells from a patient's somatic cells could be useful source of cells for drug discovery and cell transplantation therapies. However, most human iPS cells are made by viral vectors, such as retrovirus and lentivirus, which integrate the reprogramming factors into host genomes and may increase the risk of tumor formation. Studies of the mechanisms underlying the reprogramming and establishment of non-integration methods contribute evidence to resolve the safety concerns associated with iPS cells. On the other hand, patient-specific iPS cells have already been established and used for recapitulating disease pathology.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States

We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionization potentials (IP-EOM-DSRG). The IP-EOM-DSRG formalism results in a Hermitian generalized eigenvalue problem, delivering accurate ionization potentials for strongly correlated systems. The EOM step scales as O(N 5 ) with the basis set size N, allowing for efficient calculation of spectroscopic properties, such as transition energies and intensities. The IP-EOM-DSRG formalism is combined with three truncation schemes of the parent MR-DSRG theory: an iterative nonperturbative method with up to two-body excitations [MR-LDSRG(2)] and second- and third-order perturbative approximations [DSRG-MRPT2/3]. We benchmark these variants by computing (1) the vertical valence ionization potentials of a series of small molecules at both equilibrium and stretched geometries; (2) the spectroscopic constants of several low-lying electronic states of the OH, CN, N 2 + , and CO + radicals; and (3) the binding curves of low-lying electronic states of the CN radical. A comparison with experimental data and theoretical results shows that all three IP-EOM-DSRG methods accurately reproduce the vertical ionization potentials and spectroscopic constants of these systems. Notably, the DSRG-MRPT3 and MR-LDSRG(2) versions outperform several state-of-the-art multireference methods of comparable or higher cost.

Hamiltonians↗
DOE OSTI2011

The Electronic Properties of Superatom States of Hollow Molecules

Electronic and optical properties of molecules and molecular solids are traditionally considered from the perspective of the frontier orbitals and their intermolecular interactions. How molecules condense into crystalline solids, however, is mainly attributed to the long-range polarization interaction. In this Account, we show that long-range polarization also introduces a distinctive set of diffuse molecular electronic states, which in quantum structures or solids can combine into nearly-free-electron (NFE) bands. These NFE properties, which are usually associated with good metals, are vividly evident in sp2 hybridized carbon materials, specifically graphene and its derivatives. The polarization interaction is primarily manifested in the screening of an external charge at a solid/vacuum interface. It is responsible for the universal image potential and the associated unoccupied image potential (IP) states, which are observed even at the He liquid/vacuum interface. The molecular electronic properties that we describe are derived from the IP states of graphene, which float above and below the molecular plane and undergo free motion parallel to it. Rolling or wrapping a graphene sheet into a nanotube or a fullerene transforms the IP states into diffuse atom-like orbitals that are bound primarily to hollow molecular cores, rather than the component atoms. Therefore, we named them the superatom molecular orbitals (SAMOs). Like the excitonic states of semiconductor nanostructures or the plasmonic resonances of metallic nanoparticles, SAMOs of fullerene molecules, separated by their van der Waals distance, can combine to form diatomic molecule-like orbitals of C60 dimers. For larger aggregates, they form NFE bands of superatomic quantum structures and solids. The overlap of the diffuse SAMO wavefunctions in van der Waals solids provides a different paradigm for band formation than the valence or conduction bands formed by interaction of the more tightly bound, directional highest occupied molecular orbitals (HOMOs) or the lowest unoccupied molecular orbitals (LUMOs). Therefore, SAMO wavefunctions provide insights into the design of molecular materials with potentially superior properties for electronics. Physicists and chemists have thought of fullerenes as atom-like building blocks of electronic materials, and superatom properties have been attributed to other elemental gas-phase clusters based on their size-dependent electronic structure and reactivity. Only in the case of fullerenes, however, do the superatom properties survive as delocalized electronic bands even in the condensed phase. We emphasize, however, that the superatom states and their bands are usually unoccupied and therefore do not contribute to intermolecular bonding. Instead, their significance lies in the electronic properties they confer when electrons are introduced, such as when they are excited optically or probed by the atomically sharp tip of a scanning tunneling microscope. We describe the IP states of graphene as the primary manifestation of the universal polarization response of a molecular sheet and how these states in turn define the NFE properties of materials derived from graphene, such as graphite, fullerenes, and nanotubes. Through low-temperature scanning tunneling microscopy (LT-STM), time-resolved two-photon photoemission spectroscopy (TR-2PP), and density functional theory (DFT), we describe the real and reciprocal space electronic properties of SAMOs for single C60 molecules and their self-assembled 1D and 2D quantum structures on single-crystal metal surfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Integrated modeling of LHCD experiment on Alcator C-Mod

Recent progress in integrating the latest LHCD model based on ray-tracing into the Integrated Plasma Simulator (IPS) is reported. IPS, a python based framework for time dependent tokamak simulation, was expanded recently to incorporate LHCD simulation using GENRAY/CQL3D (ray-tracing/3D Fokker-Planck package). Using GENRAY/CQL3D in the IPS framework, it becomes possible to include parasitic LHCD power loss near the plasma edge, which was found to be important in experiments particularly at high density as expected on reactors. Moreover, it allows for evolving the velocity distribution function in 4 D (ν{sub ∥}, ν⊥, r/a, t) space self-consistently. In order to validate the code, IPS is applied to LHCD experiments on Alctor C-Mod. In this paper, a LHCD experiment performed at the density of n{sub e}∼0.5×10{sup 20}m{sup −3} where good LHCD efficiency and the development of internal transport barrier (ITB) was reported, is modelled in a predictive mode and the result is compared with experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Study of imaging plate detector sensitivity to 5-18 MeV electrons

Imaging plates (IPs) are commonly used as passive detectors in laser-plasma experiments. We calibrated at the ELSA electron beam facility (CEA DIF) the five different available types of IPs (namely, MS-SR-TR-MP-ND) to electrons from 5 to 18 MeV. In the context of diagnostic development for the PETawatt Aquitaine Laser (PETAL), we investigated the use of stacks of IP in order to increase the detection efficiency and get detection response independent from the neighboring materials such as X-ray shielding and detector supports. We also measured fading functions in the time range from a few minutes up to a few days. Finally, our results are systematically compared to GEANT4 simulations in order to provide a complete study of the IP response to electrons over the energy range relevant for PETAL experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Faster in-plane switching and reduced rotational viscosity characteristics in a graphene-nematic suspension

The in-plane switching (IPS) for a nematic liquid crystal (LC) was found to be considerably faster when the LC was doped with dilute concentrations of monolayer graphene flakes. Additional studies revealed that the presence of graphene reduced the rotational viscosity of the LC, permitting the nematic director to respond quicker in IPS mode on turning the electric field on. The studies were carried out with several graphene concentrations in the LC, and the experimental results coherently suggest that there exists an optimal concentration of graphene, allowing a reduction in the IPS response time and rotational viscosity in the LC. Above this optimal graphene concentration, the rotational viscosity was found to increase, and consequently, the LC no longer switched faster in IPS mode. The presence of graphene suspension was also found to decrease the LC's pretilt angle significantly due to the π-π electron stacking between the LC molecules and graphene flakes. To understand the π-π stacking interaction, the anchoring mechanism of the LC on a CVD grown monolayer graphene film on copper substrate was studied by reflected crossed polarized microscopy. Optical microphotographs revealed that the LC alignment direction depended on monolayer graphene's hexagonal crystal structure and its orientation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗