40 CFR 721.9400 - Reaction product of phenolic pentaerythritol tetraesters with fatty acid esters and oils, and...

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Reaction product of phenolic... Reaction product of phenolic pentaerythritol tetraesters with fatty acid esters and oils, and glyceride... substances identified generically as Reaction product of phenolic pentaerythritol tetraesters with fatty acid...

40 CFR 721.9400 - Reaction product of phenolic pentaerythritol tetraesters with fatty acid esters and oils, and...

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Reaction product of phenolic... Reaction product of phenolic pentaerythritol tetraesters with fatty acid esters and oils, and glyceride... substances identified generically as Reaction product of phenolic pentaerythritol tetraesters with fatty acid...

40 CFR 721.9400 - Reaction product of phenolic pentaerythritol tetraesters with fatty acid esters and oils, and...

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Reaction product of phenolic... Reaction product of phenolic pentaerythritol tetraesters with fatty acid esters and oils, and glyceride... substances identified generically as Reaction product of phenolic pentaerythritol tetraesters with fatty acid...

Solubility of HFCs in pentaerythritol tetraalkyl esters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wahlstroem, A.; Vamling, L.

2000-02-01

The solubilities of difluoromethane (HFC32), 1,1,1,2,2-pentafluoroethane (HFC125), 1,1,1,2-tetrafluoroethane (HFC134a), 1,1,1-trifluoroethane (HFC143a) and 1,1-difluoroethane (HFC152a) in pentaerythritol tetranonanoate, pentaerythritol tetra-2-ethylbutanoate, and pentaerythritol tetra-2-ethylhexanoate have been measured at temperatures between 303 and 363 K and pressures between 0.07 and 2.1 MPa. Henry's constant and the activity coefficient for HFCs at infinite dilution were derived for measurements below 0.34 MPa. The measurements were made by an isochoric method with an uncertainty of <2% for Henry's constant and <3% at high pressure. Within the investigated temperature range, solubilities for HFCs in pentaerythritol tetraalkyl esters decrease in the following order: HFC152a > HFC134a > HFC32more » > HFC125 > HFC143a. The experimental data have been correlated with a Flory-Huggins model with an extended temperature dependence, which is able to describe the data with a deviation from measured data of <2.7%.« less

Design, analysis and testing of a new piezoelectric tool actuator for elliptical vibration turning

NASA Astrophysics Data System (ADS)

Lin, Jieqiong; Han, Jinguo; Lu, Mingming; Yu, Baojun; Gu, Yan

2017-08-01

A new piezoelectric tool actuator (PETA) for elliptical vibration turning has been developed based on a hybrid flexure hinge connection. Two double parallel four-bar linkage mechanisms and two right circular flexure hinges were chosen to guide the motion. The two input displacement directional stiffness were modeled according to the principle of virtual work modeling method and the kinematic analysis was conducted theoretically. Finite element analysis was used to carry out static and dynamic analyses. To evaluate the performance of the developed PETA, off-line experimental tests were carried out to investigate the step responses, motion strokes, resolutions, parasitic motions, and natural frequencies of the PETA along the two input directions. The relationship between input displacement and output displacement, as well as the tool tip’s elliptical trajectory in different phase shifts was analyzed. By using the developed PETA mechanism, micro-dimple patterns were generated as the preliminary application to demonstrate the feasibility and efficiency of PETA for elliptical vibration turning.

Classification and evaluation strategies of auto-segmentation approaches for PET: Report of AAPM task group No. 211

PubMed Central

Hatt, Mathieu; Lee, John A.; Schmidtlein, Charles R.; Naqa, Issam El; Caldwell, Curtis; De Bernardi, Elisabetta; Lu, Wei; Das, Shiva; Geets, Xavier; Gregoire, Vincent; Jeraj, Robert; MacManus, Michael P.; Mawlawi, Osama R.; Nestle, Ursula; Pugachev, Andrei B.; Schöder, Heiko; Shepherd, Tony; Spezi, Emiliano; Visvikis, Dimitris; Zaidi, Habib; Kirov, Assen S.

2017-01-01

Purpose The purpose of this educational report is to provide an overview of the present state-of-the-art PET auto-segmentation (PET-AS) algorithms and their respective validation, with an emphasis on providing the user with help in understanding the challenges and pitfalls associated with selecting and implementing a PET-AS algorithm for a particular application. Approach A brief description of the different types of PET-AS algorithms is provided using a classification based on method complexity and type. The advantages and the limitations of the current PET-AS algorithms are highlighted based on current publications and existing comparison studies. A review of the available image datasets and contour evaluation metrics in terms of their applicability for establishing a standardized evaluation of PET-AS algorithms is provided. The performance requirements for the algorithms and their dependence on the application, the radiotracer used and the evaluation criteria are described and discussed. Finally, a procedure for algorithm acceptance and implementation, as well as the complementary role of manual and auto-segmentation are addressed. Findings A large number of PET-AS algorithms have been developed within the last 20 years. Many of the proposed algorithms are based on either fixed or adaptively selected thresholds. More recently, numerous papers have proposed the use of more advanced image analysis paradigms to perform semi-automated delineation of the PET images. However, the level of algorithm validation is variable and for most published algorithms is either insufficient or inconsistent which prevents recommending a single algorithm. This is compounded by the fact that realistic image configurations with low signal-to-noise ratios (SNR) and heterogeneous tracer distributions have rarely been used. Large variations in the evaluation methods used in the literature point to the need for a standardized evaluation protocol. Conclusions Available comparison studies suggest that PET-AS algorithms relying on advanced image analysis paradigms provide generally more accurate segmentation than approaches based on PET activity thresholds, particularly for realistic configurations. However, this may not be the case for simple shape lesions in situations with a narrower range of parameters, where simpler methods may also perform well. Recent algorithms which employ some type of consensus or automatic selection between several PET-AS methods have potential to overcome the limitations of the individual methods when appropriately trained. In either case, accuracy evaluation is required for each different PET scanner and scanning and image reconstruction protocol. For the simpler, less robust approaches, adaptation to scanning conditions, tumor type, and tumor location by optimization of parameters is necessary. The results from the method evaluation stage can be used to estimate the contouring uncertainty. All PET-AS contours should be critically verified by a physician. A standard test, i.e., a benchmark dedicated to evaluating both existing and future PET-AS algorithms needs to be designed, to aid clinicians in evaluating and selecting PET-AS algorithms and to establish performance limits for their acceptance for clinical use. The initial steps toward designing and building such a standard are undertaken by the task group members. PMID:28120467

Synthetic Light-Curable Polymeric Materials Provide a Supportive Niche for Dental Pulp Stem Cells.

PubMed

Vining, Kyle H; Scherba, Jacob C; Bever, Alaina M; Alexander, Morgan R; Celiz, Adam D; Mooney, David J

2018-01-01

Dental disease annually affects billions of patients, and while regenerative dentistry aims to heal dental tissue after injury, existing polymeric restorative materials, or fillings, do not directly participate in the healing process in a bioinstructive manner. There is a need for restorative materials that can support native functions of dental pulp stem cells (DPSCs), which are capable of regenerating dentin. A polymer microarray formed from commercially available monomers to rapidly identify materials that support DPSC adhesion is used. Based on these findings, thiol-ene chemistry is employed to achieve rapid light-curing and minimize residual monomer of the lead materials. Several triacrylate bulk polymers support DPSC adhesion, proliferation, and differentiation in vitro, and exhibit stiffness and tensile strength similar to existing dental materials. Conversely, materials composed of a trimethacrylate monomer or bisphenol A glycidyl methacrylate, which is a monomer standard in dental materials, do not support stem cell adhesion and negatively impact matrix and signaling pathways. Furthermore, thiol-ene polymerized triacrylates are used as permanent filling materials at the dentin-pulp interface in direct contact with irreversibly injured pulp tissue. These novel triacrylate-based biomaterials have potential to enable novel regenerative dental therapies in the clinic by both restoring teeth and providing a supportive niche for DPSCs. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

HPLC-MS Examination of Impurities in Pentaerythritol Tetranitrate

NASA Astrophysics Data System (ADS)

Brown, Geoffrey W.; Giambra, Anna M.

2014-04-01

Pentaerythritol tetranitrate (PETN) has trace homolog impurities that can be detected by high-performance liquid chromatography-mass spectrometry. Consideration of observed impurity masses and candidate structures based on known pentaerythritol impurities allows identification of 22 compounds in the data. These are all consistent with either fully nitrated homologs or derivatives substituted with methyl, methoxy, or hydroxyl groups in place of a nitric ester. Examining relative impurity concentrations in three starting batches of PETN and six subsequently processed batches shows that it is possible to use relative concentration profiles as a fingerprint to differentiate batches and follow them through recrystallization steps.

ATLAAS: an automatic decision tree-based learning algorithm for advanced image segmentation in positron emission tomography.

PubMed

Berthon, Beatrice; Marshall, Christopher; Evans, Mererid; Spezi, Emiliano

2016-07-07

Accurate and reliable tumour delineation on positron emission tomography (PET) is crucial for radiotherapy treatment planning. PET automatic segmentation (PET-AS) eliminates intra- and interobserver variability, but there is currently no consensus on the optimal method to use, as different algorithms appear to perform better for different types of tumours. This work aimed to develop a predictive segmentation model, trained to automatically select and apply the best PET-AS method, according to the tumour characteristics. ATLAAS, the automatic decision tree-based learning algorithm for advanced segmentation is based on supervised machine learning using decision trees. The model includes nine PET-AS methods and was trained on a 100 PET scans with known true contour. A decision tree was built for each PET-AS algorithm to predict its accuracy, quantified using the Dice similarity coefficient (DSC), according to the tumour volume, tumour peak to background SUV ratio and a regional texture metric. The performance of ATLAAS was evaluated for 85 PET scans obtained from fillable and printed subresolution sandwich phantoms. ATLAAS showed excellent accuracy across a wide range of phantom data and predicted the best or near-best segmentation algorithm in 93% of cases. ATLAAS outperformed all single PET-AS methods on fillable phantom data with a DSC of 0.881, while the DSC for H&N phantom data was 0.819. DSCs higher than 0.650 were achieved in all cases. ATLAAS is an advanced automatic image segmentation algorithm based on decision tree predictive modelling, which can be trained on images with known true contour, to predict the best PET-AS method when the true contour is unknown. ATLAAS provides robust and accurate image segmentation with potential applications to radiation oncology.

ATLAAS: an automatic decision tree-based learning algorithm for advanced image segmentation in positron emission tomography

NASA Astrophysics Data System (ADS)

Berthon, Beatrice; Marshall, Christopher; Evans, Mererid; Spezi, Emiliano

2016-07-01

Accurate and reliable tumour delineation on positron emission tomography (PET) is crucial for radiotherapy treatment planning. PET automatic segmentation (PET-AS) eliminates intra- and interobserver variability, but there is currently no consensus on the optimal method to use, as different algorithms appear to perform better for different types of tumours. This work aimed to develop a predictive segmentation model, trained to automatically select and apply the best PET-AS method, according to the tumour characteristics. ATLAAS, the automatic decision tree-based learning algorithm for advanced segmentation is based on supervised machine learning using decision trees. The model includes nine PET-AS methods and was trained on a 100 PET scans with known true contour. A decision tree was built for each PET-AS algorithm to predict its accuracy, quantified using the Dice similarity coefficient (DSC), according to the tumour volume, tumour peak to background SUV ratio and a regional texture metric. The performance of ATLAAS was evaluated for 85 PET scans obtained from fillable and printed subresolution sandwich phantoms. ATLAAS showed excellent accuracy across a wide range of phantom data and predicted the best or near-best segmentation algorithm in 93% of cases. ATLAAS outperformed all single PET-AS methods on fillable phantom data with a DSC of 0.881, while the DSC for H&N phantom data was 0.819. DSCs higher than 0.650 were achieved in all cases. ATLAAS is an advanced automatic image segmentation algorithm based on decision tree predictive modelling, which can be trained on images with known true contour, to predict the best PET-AS method when the true contour is unknown. ATLAAS provides robust and accurate image segmentation with potential applications to radiation oncology.

Toward a standard for the evaluation of PET-Auto-Segmentation methods following the recommendations of AAPM task group No. 211: Requirements and implementation.

PubMed

Berthon, Beatrice; Spezi, Emiliano; Galavis, Paulina; Shepherd, Tony; Apte, Aditya; Hatt, Mathieu; Fayad, Hadi; De Bernardi, Elisabetta; Soffientini, Chiara D; Ross Schmidtlein, C; El Naqa, Issam; Jeraj, Robert; Lu, Wei; Das, Shiva; Zaidi, Habib; Mawlawi, Osama R; Visvikis, Dimitris; Lee, John A; Kirov, Assen S

2017-08-01

The aim of this paper is to define the requirements and describe the design and implementation of a standard benchmark tool for evaluation and validation of PET-auto-segmentation (PET-AS) algorithms. This work follows the recommendations of Task Group 211 (TG211) appointed by the American Association of Physicists in Medicine (AAPM). The recommendations published in the AAPM TG211 report were used to derive a set of required features and to guide the design and structure of a benchmarking software tool. These items included the selection of appropriate representative data and reference contours obtained from established approaches and the description of available metrics. The benchmark was designed in a way that it could be extendable by inclusion of bespoke segmentation methods, while maintaining its main purpose of being a standard testing platform for newly developed PET-AS methods. An example of implementation of the proposed framework, named PETASset, was built. In this work, a selection of PET-AS methods representing common approaches to PET image segmentation was evaluated within PETASset for the purpose of testing and demonstrating the capabilities of the software as a benchmark platform. A selection of clinical, physical, and simulated phantom data, including "best estimates" reference contours from macroscopic specimens, simulation template, and CT scans was built into the PETASset application database. Specific metrics such as Dice Similarity Coefficient (DSC), Positive Predictive Value (PPV), and Sensitivity (S), were included to allow the user to compare the results of any given PET-AS algorithm to the reference contours. In addition, a tool to generate structured reports on the evaluation of the performance of PET-AS algorithms against the reference contours was built. The variation of the metric agreement values with the reference contours across the PET-AS methods evaluated for demonstration were between 0.51 and 0.83, 0.44 and 0.86, and 0.61 and 1.00 for DSC, PPV, and the S metric, respectively. Examples of agreement limits were provided to show how the software could be used to evaluate a new algorithm against the existing state-of-the art. PETASset provides a platform that allows standardizing the evaluation and comparison of different PET-AS methods on a wide range of PET datasets. The developed platform will be available to users willing to evaluate their PET-AS methods and contribute with more evaluation datasets. © 2017 The Authors. Medical Physics published by Wiley Periodicals, Inc. on behalf of American Association of Physicists in Medicine.

An improved synthesis of 2,4,8,10-tetroxaspiro /5.5/ undecane /pentaerythritol diformal/

NASA Technical Reports Server (NTRS)

Poshkus, A. C.

1979-01-01

It is found that high yields of pentaerythritol diformal can be prepared in less than 10 minutes by heating a stirred mixture of pentaerythritol with a slight excess of paraformaldehyde up to about 120 C in the presence of catalic amounts of acid, but without any solvents or with only a small amount of water. The reaction was carried out in two stages: first by preparing the monoformal with a molar equivalent of paraformaldehyde in about five minutes, and then, after cooling to about 70 C, adding the remainder of paraformaldehyde in 1% excess, and heating to about 120 C for a total heating time of 10 minutes

40 CFR 721.3680 - Ethylene oxide adduct of fatty acid ester with pentaerythritol.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Ethylene oxide adduct of fatty acid... New Uses for Specific Chemical Substances § 721.3680 Ethylene oxide adduct of fatty acid ester with... identified generically as ethylene oxide adduct of fatty acid ester with pentaerythritol (PMN P-91-442) is...

40 CFR 721.3680 - Ethylene oxide adduct of fatty acid ester with pentaerythritol.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Ethylene oxide adduct of fatty acid... New Uses for Specific Chemical Substances § 721.3680 Ethylene oxide adduct of fatty acid ester with... identified generically as ethylene oxide adduct of fatty acid ester with pentaerythritol (PMN P-91-442) is...

Mass and KLamda coupling of the N*(1535).

PubMed

Liu, B C; Zou, B S

2006-02-03

Using a resonance isobar model and an effective Lagrangian approach, from recent BES results on J/psi-->ppeta and psi-->pK+Lamda, we deduce the ratio between effective coupling constants of N*(1535) to KLamda and peta to be R=gN*(153)KLamda/gN*(1535)peta=1.3+/-0.3. With the previous known value of gN*(1535)peta, the obtained new value of gN*(1535)KLamda is shown to reproduce recent pp-->pK+Lamdanear-threshold cross section data as well. Taking into account this large N*KLamda coupling in the coupled channel Breit-Wigner formula for the N*(1535), its Breit-Wigner mass is found to be around 1400 MeV, much smaller than the previous value of about 1535 MeV obtained without including its coupling to KLamda. The implication on the nature of N*(1535) is discussed.

Scaling Phenomenology in Meson Photoproduction from CLAS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biplab Dey, Curtis A. Meyer

2010-08-01

In the high energy limit, perturbative QCD predicts that hard scattering amplitudes should follow simple scaling laws. For hard scattering at 90°, we show that experiments support this prediction even in the “medium energy” regime of 2.3 GeV<=sqrt(s)<=2.84 GeV, as long as there are no s-channel resonances present. Our data consists of high statistics measurements for five different exclusive meson photoproduction channels (pomega, peta, peta[prime], K+Lambdaand K+[summation]0) recently obtained from CLAS at Jefferson Lab. The same power-law scaling also leads to “saturated” Regge trajectories at high energies. That is, at large -t and -u, Regge trajectories must approach constant negativemore » integers. We demonstrate the application of saturated Regge phenomenology by performing a partial wave analysis fit to the gammayp-->peta[prime]differential cross sections.« less

A review of the genotoxicity of trimethylolpropane triacrylate (TMPTA).

PubMed

Kirkland, David; Fowler, Paul

2018-04-01

Trimethylolpropane triacrylate (TMPTA) is a trifunctional acrylate monomer which polymerizes rapidly when exposed to sources of free radicals. It is widely used as a reactive diluent and polymer building block in the formulation of overprint varnishes, inks and a variety of wood, plastic and metal coatings. TMPTA has been tested in a range of in vitro and in vivo genotoxicity tests. There is no clear evidence of induction of gene mutations by TMPTA in bacteria or mammalian cells in vitro, but there is evidence of clastogenicity from induction of small colony tk mutants in the mouse lymphoma assay, and also induction of micronuclei and chromosomal aberrations. However, TMPTA was negative in bone marrow or blood micronucleus tests in vivo following oral or repeated dermal application, and did not induce comets in bone marrow or liver of mice following intravenous administration, which would have achieved plasma (and therefore tissue) concentrations estimated to exceed those inducing clastogenic effects in vitro. It is concluded that TMPTA is not genotoxic in vivo. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

Mass and K{lambda} Coupling of the N*(1535)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, B.C.; Graduate School of the Chinese Academy of Sciences, Beijing 100049; Zou, B.S.

2006-02-03

Using a resonance isobar model and an effective Lagrangian approach, from recent BES results on J/{psi}{yields}pp{eta} and {psi}{yields}pK{sup +}{lambda}, we deduce the ratio between effective coupling constants of N*(1535) to K{lambda} and p{eta} to be R{identical_to}g{sub N*(1535)K{lambda}}/g{sub N*(1535)p{eta}}=1.3{+-}0.3. With the previous known value of g{sub N*(1535)p{eta}}, the obtained new value of g{sub N*(1535)K{lambda}} is shown to reproduce recent pp{yields}pK{sup +}{lambda} near-threshold cross section data as well. Taking into account this large N*K{lambda} coupling in the coupled channel Breit-Wigner formula for the N*(1535), its Breit-Wigner mass is found to be around 1400 MeV, much smaller than the previous value of aboutmore » 1535 MeV obtained without including its coupling to K{lambda}. The implication on the nature of N*(1535) is discussed.« less

Effect of molecular-mass characteristics of ethylene-propylene-diene monomer rubber on impact resistance and mobility of the melt of its modified blends with polypropylene

NASA Astrophysics Data System (ADS)

Ryzhikova, I. G.; Bauman, N. A.; Volkov, A. M.; Kazakov, Yu. M.; Volfson, S. I.

2014-05-01

The study concerned the effect of molecular-mass characteristics and Mooney viscosity of the initial EPDM rubber on the changes in the structure, impact strength and rheological properties of PP/EPDM blends as a result of their modification in a melt under the action of organic peroxide and peroxide-trimethylolpropane triacrylate (TMPTA) system.

In situ polymerization of monolith based on poly(Triallyl Isocyanurate-co-trimethylolpropane triacrylate) and its application in high-performance liquid chromatography.

PubMed

Zhong, Jing; Bai, Ligai; Qin, Junxiao; Wang, Jiafei; Hao, Mengbei; Yang, Gengliang

2015-04-01

A novel organic monolithic stationary phase was prepared for high-performance liquid chromatography (HPLC) by in situ copolymerization. In which, triallyl isocyanurate (TAIC) and trimethylolpropane triacrylate (TMPTA) in a binary porogenic solvent consisting of polyethylene glycol 200 and 1, 2-propanediol were used. The resultant monoliths with different column properties (e.g., morphology and pressure) were optimized by adjusting the ratio of TMPTA/TAIC and the composition of porogenic solvent. The resulting poly(TAIC-co-TMPTA) monolith showed a relatively homogeneous structure, good permeability and mechanical stability. The chemical group of the monolith was assayed by the infrared spectra method, the morphology of monolithic material was studied by scanning electron microscopy and the pore size distribution was determined by a mercury porosimeter. A series of small molecules were used to evaluate the column performance in terms of hydrophobic mode. At an optimized flow rate of 1.0 mL min(-1), the theoretical plate number of analyte was >15,000 plates m(-1). These applications demonstrated that the monoliths could be successfully used as the stationary phase in conjunction with HPLC to separate small molecules from the mixture. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

A novel polyester composite nanofiltration membrane formed by interfacial polymerization of pentaerythritol (PE) and trimesoyl chloride (TMC)

NASA Astrophysics Data System (ADS)

Cheng, Jun; Shi, Wenxin; Zhang, Lanhe; Zhang, Ruijun

2017-09-01

A novel polyester thin film composite nanofiltration (NF) membrane was prepared by interfacial polymerization of pentaerythritol (PE) and trimesoyl chloride (TMC) on polyethersulfone (PES) supporting membrane. The performance of the polyester composite NF membrane was optimized by regulating the preparation parameters, including reaction time, pH of the aqueous phase solution, pentaerythritol concentration and TMC concentration. A series of characterization, including permeation experiments, attenuated total reflectance-fourier transform infrared spectroscopy (ATR-FTIR), scanning electron microscope (SEM), atomic force microscopy (AFM), zeta potential analyzer and chlorine resistance experiments, were employed to study the properties of the optimized membrane. The results showed that the optimized polyester composite NF membrane exhibited very high rejection of Na2SO4 (98.1%), but the water flux is relatively low (6.1 L/m2 h, 0.5 MPa, 25 °C). The order of salt rejections is Na2SO4 > MgSO4 > MgCl2 > NaCl, which indicated the membrane was negatively charged, just consistent with the membrane zeta potential results. After treating by NaClO solutions with different concentrations (100 ppm, 500 ppm, 1000 ppm, 2000 ppm, 3000 ppm) for 48 h, the results demonstrated that the polyester NF membrane had good chlorine resistance. Additionally, the polyester TFC NF membrane exhibits good long-term stability.

Mapping PetaSHA Applications to TeraGrid Architectures

NASA Astrophysics Data System (ADS)

Cui, Y.; Moore, R.; Olsen, K.; Zhu, J.; Dalguer, L. A.; Day, S.; Cruz-Atienza, V.; Maechling, P.; Jordan, T.

2007-12-01

The Southern California Earthquake Center (SCEC) has a science program in developing an integrated cyberfacility - PetaSHA - for executing physics-based seismic hazard analysis (SHA) computations. The NSF has awarded PetaSHA 15 million allocation service units this year on the fastest supercomputers available within the NSF TeraGrid. However, one size does not fit all, a range of systems are needed to support this effort at different stages of the simulations. Enabling PetaSHA simulations on those TeraGrid architectures to solve both dynamic rupture and seismic wave propagation have been a challenge from both hardware and software levels. This is an adaptation procedure to meet specific requirements of each architecture. It is important to determine how fundamental system attributes affect application performance. We present an adaptive approach in our PetaSHA application that enables the simultaneous optimization of both computation and communication at run-time using flexible settings. These techniques optimize initialization, source/media partition and MPI-IO output in different ways to achieve optimal performance on the target machines. The resulting code is a factor of four faster than the orignial version. New MPI-I/O capabilities have been added for the accurate Staggered-Grid Split-Node (SGSN) method for dynamic rupture propagation in the velocity-stress staggered-grid finite difference scheme (Dalguer and Day, JGR, 2007), We use execution workflow across TeraGrid sites for managing the resulting data volumes. Our lessons learned indicate that minimizing time to solution is most critical, in particular when scheduling large scale simulations across supercomputer sites. The TeraShake platform has been ported to multiple architectures including TACC Dell lonestar and Abe, Cray XT3 Bigben and Blue Gene/L. Parallel efficiency of 96% with the PetaSHA application Olsen-AWM has been demonstrated on 40,960 Blue Gene/L processors at IBM TJ Watson Center. Notable accomplishments using the optimized code include the M7.8 ShakeOut rupture scenario, as part of the southern San Andreas Fault evaluation SoSAFE. The ShakeOut simulation domain is the same as used for the SCEC TeraShake simulations (600 km by 300 km by 80 km). However, the higher resolution of 100 m with frequency content up to 1 Hz required 14.4 billion grid points, eight times more than the TeraShake scenarios. The simulation used 2000 TACC Dell linux Lonestar processors and took 56 hours to compute 240 seconds of wave propagation. The pre-processing input partition, as well as post-processing analysis has been performed on the SDSC IBM Datastar p655 and p690. In addition, as part of the SCEC DynaShake computational platform, the SGSN capability was used to model dynamic rupture propagation for the ShakeOut scenario that match the proposed surface slip and size of the event. Mapping applications to different architectures require coordination of many areas of expertise in hardware and application level, an outstanding challenge faced on the current petascale computing effort. We believe our techniques as well as distributed data management through data grids have provided a practical example of how to effectively use multiple compute resources, and our results will benefit other geoscience disciplines as well.

Metadata Management on the SCEC PetaSHA Project: Helping Users Describe, Discover, Understand, and Use Simulation Data in a Large-Scale Scientific Collaboration

NASA Astrophysics Data System (ADS)

Okaya, D.; Deelman, E.; Maechling, P.; Wong-Barnum, M.; Jordan, T. H.; Meyers, D.

2007-12-01

Large scientific collaborations, such as the SCEC Petascale Cyberfacility for Physics-based Seismic Hazard Analysis (PetaSHA) Project, involve interactions between many scientists who exchange ideas and research results. These groups must organize, manage, and make accessible their community materials of observational data, derivative (research) results, computational products, and community software. The integration of scientific workflows as a paradigm to solve complex computations provides advantages of efficiency, reliability, repeatability, choices, and ease of use. The underlying resource needed for a scientific workflow to function and create discoverable and exchangeable products is the construction, tracking, and preservation of metadata. In the scientific workflow environment there is a two-tier structure of metadata. Workflow-level metadata and provenance describe operational steps, identity of resources, execution status, and product locations and names. Domain-level metadata essentially define the scientific meaning of data, codes and products. To a large degree the metadata at these two levels are separate. However, between these two levels is a subset of metadata produced at one level but is needed by the other. This crossover metadata suggests that some commonality in metadata handling is needed. SCEC researchers are collaborating with computer scientists at SDSC, the USC Information Sciences Institute, and Carnegie Mellon Univ. in order to perform earthquake science using high-performance computational resources. A primary objective of the "PetaSHA" collaboration is to perform physics-based estimations of strong ground motion associated with real and hypothetical earthquakes located within Southern California. Construction of 3D earth models, earthquake representations, and numerical simulation of seismic waves are key components of these estimations. Scientific workflows are used to orchestrate the sequences of scientific tasks and to access distributed computational facilities such as the NSF TeraGrid. Different types of metadata are produced and captured within the scientific workflows. One workflow within PetaSHA ("Earthworks") performs a linear sequence of tasks with workflow and seismological metadata preserved. Downstream scientific codes ingest these metadata produced by upstream codes. The seismological metadata uses attribute-value pairing in plain text; an identified need is to use more advanced handling methods. Another workflow system within PetaSHA ("Cybershake") involves several complex workflows in order to perform statistical analysis of ground shaking due to thousands of hypothetical but plausible earthquakes. Metadata management has been challenging due to its construction around a number of legacy scientific codes. We describe difficulties arising in the scientific workflow due to the lack of this metadata and suggest corrective steps, which in some cases include the cultural shift of domain science programmers coding for metadata.

Final Scientific Report: A Scalable Development Environment for Peta-Scale Computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karbach, Carsten; Frings, Wolfgang

2013-02-22

This document is the final scientific report of the project DE-SC000120 (A scalable Development Environment for Peta-Scale Computing). The objective of this project is the extension of the Parallel Tools Platform (PTP) for applying it to peta-scale systems. PTP is an integrated development environment for parallel applications. It comprises code analysis, performance tuning, parallel debugging and system monitoring. The contribution of the Juelich Supercomputing Centre (JSC) aims to provide a scalable solution for system monitoring of supercomputers. This includes the development of a new communication protocol for exchanging status data between the target remote system and the client running PTP.more » The communication has to work for high latency. PTP needs to be implemented robustly and should hide the complexity of the supercomputer's architecture in order to provide a transparent access to various remote systems via a uniform user interface. This simplifies the porting of applications to different systems, because PTP functions as abstraction layer between parallel application developer and compute resources. The common requirement for all PTP components is that they have to interact with the remote supercomputer. E.g. applications are built remotely and performance tools are attached to job submissions and their output data resides on the remote system. Status data has to be collected by evaluating outputs of the remote job scheduler and the parallel debugger needs to control an application executed on the supercomputer. The challenge is to provide this functionality for peta-scale systems in real-time. The client server architecture of the established monitoring application LLview, developed by the JSC, can be applied to PTP's system monitoring. LLview provides a well-arranged overview of the supercomputer's current status. A set of statistics, a list of running and queued jobs as well as a node display mapping running jobs to their compute resources form the user display of LLview. These monitoring features have to be integrated into the development environment. Besides showing the current status PTP's monitoring also needs to allow for submitting and canceling user jobs. Monitoring peta-scale systems especially deals with presenting the large amount of status data in a useful manner. Users require to select arbitrary levels of detail. The monitoring views have to provide a quick overview of the system state, but also need to allow for zooming into specific parts of the system, into which the user is interested in. At present, the major batch systems running on supercomputers are PBS, TORQUE, ALPS and LoadLeveler, which have to be supported by both the monitoring and the job controlling component. Finally, PTP needs to be designed as generic as possible, so that it can be extended for future batch systems.« less

Gel polymer electrolytes based on nanofibrous polyacrylonitrile–acrylate for lithium batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Dul-Sun; Woo, Jang Chang; Youk, Ji Ho, E-mail: youk@inha.ac.kr

2014-10-15

Graphical abstract: - Highlights: • Nanofibrous polyacrylonitrile–acrylate membranes were prepared by electrospinning. • Trimethylolpropane triacrylate was used as a crosslinking agent of fibers. • The GPE based on PAN–acrylate (1/0.5) showed good electrochemical properties. - Abstract: Nanofibrous membranes for gel polymer electrolytes (GPEs) were prepared by electrospinning a mixture of polyacrylonitrile (PAN) and trimethylolpropane triacrylate (TMPTA) at weight ratios of 1/0.5 and 1/1. TMPTA is used to achieve crosslinking of fibers thereby improving mechanical strength. The average fiber diameters increased with increasing TMPTA concentration and the mechanical strength was also improved due to the enhanced crosslinking of fibers. GPEs basedmore » on electrospun membranes were prepared by soaking them in a liquid electrolyte of 1 M LiPF{sub 6} in ethylene carbonate (EC)/dimethyl carbonate (DMC) (1:1, v/v). The electrolyte uptake and ionic conductivity of GPEs based on PAN and PAN–acrylate (weight ratio; 1/1 and 1/0.5) were investigated. Ionic conductivity of GPEs based on PAN–acrylate was the highest for PAN/acrylate (1/0.5) due to the proper swelling of fibers and good affinity with liquid electrolyte. Both GPEs based on PAN and PAN–acrylate membranes show good oxidation stability, >5.0 V vs. Li/Li{sup +}. Cells with GPEs based on PAN–acrylate (1/0.5) showed remarkable cycle performance with high initial discharge capacity and low capacity fading.« less

Synthesis, Characterization, and Visible Light Curing Capacity of Polycaprolactone Acrylate

PubMed Central

Tzeng, Jy-Jiunn; Hsiao, Yi-Ting; Wu, Yun-Ching; Chen, Hsuan; Lee, Shyh-Yuan

2018-01-01

Polycaprolactone (PCL) is drawing increasing attention in the field of medical 3D printing and tissue engineering because of its biodegradability. This study developed polycaprolactone prepolymers that can be cured using visible light. Three PCL acrylates were synthesized: polycaprolactone-530 diacrylate (PCL530DA), glycerol-3 caprolactone triacrylate (Glycerol-3CL-TA), and glycerol-6 caprolactone triacrylate (Glycerol-6CL-TA). PCL530DA has two acrylates, whereas Glycerol-3CL-TA and Glycerol-6CL-TA have three acrylates. The Fourier transform infrared and nuclear magnetic resonance spectra suggested successful synthesis of all PCL acrylates. All are liquid at room temperature and can be photopolymerized into a transparent solid after exposure to 470 nm blue LED light using 1% camphorquinone as photoinitiator and 2% dimethylaminoethyl methacrylate as coinitiator. The degree of conversion for all PCL acrylates can reach more than 80% after 1 min of curing. The compressive modulus of PCL530DA, Glycerol-3CL-TA, and Glycerol-6CL-TA is 65.7 ± 12.7, 80.9 ± 6.1, and 32.1 ± 4.1 MPa, respectively, and their compressive strength is 5.3 ± 0.29, 8.3 ± 0.18, and 3.0 ± 0.53 MPa, respectively. Thus, all PCL acrylates synthesized in this study can be photopolymerized and because of their solid structure and low viscosity, they are applicable to soft tissue engineering and medical 3D printing. PMID:29854803

Ray Grout | NREL

Science.gov Websites

cross flow from peta-scale, high-fidelity simulations in collaboration with the gas turbine industry. A stratified combustion in the stabilization of flames above a jet in cross flow. Earlier work involved using

Technical Note: A new zeolite PET phantom to test segmentation algorithms on heterogeneous activity distributions featured with ground-truth contours.

PubMed

Soffientini, Chiara D; De Bernardi, Elisabetta; Casati, Rosangela; Baselli, Giuseppe; Zito, Felicia

2017-01-01

Design, realization, scan, and characterization of a phantom for PET Automatic Segmentation (PET-AS) assessment are presented. Radioactive zeolites immersed in a radioactive heterogeneous background simulate realistic wall-less lesions with known irregular shape and known homogeneous or heterogeneous internal activity. Three different zeolite families were evaluated in terms of radioactive uptake homogeneity, necessary to define activity and contour ground truth. Heterogeneous lesions were simulated by the perfect matching of two portions of a broken zeolite, soaked in two different 18 F-FDG radioactive solutions. Heterogeneous backgrounds were obtained with tissue paper balls and sponge pieces immersed into radioactive solutions. Natural clinoptilolite proved to be the most suitable zeolite for the construction of artificial objects mimicking homogeneous and heterogeneous uptakes in 18 F-FDG PET lesions. Heterogeneous backgrounds showed a coefficient of variation equal to 269% and 443% of a uniform radioactive solution. Assembled phantom included eight lesions with volumes ranging from 1.86 to 7.24 ml and lesion to background contrasts ranging from 4.8:1 to 21.7:1. A novel phantom for the evaluation of PET-AS algorithms was developed. It is provided with both reference contours and activity ground truth, and it covers a wide range of volumes and lesion to background contrasts. The dataset is open to the community of PET-AS developers and utilizers. © 2016 American Association of Physicists in Medicine.

Animal Rights Groups Target High School Dissection.

ERIC Educational Resources Information Center

Trotter, Andrew

1992-01-01

Two groups leading the charge against dissection are People for the Ethical Treatment of Animals (PETA) and the Student Action Corps for Animals (SACA). Protests by student and community members remain the movement's strongest weapon. (MLF)

Aerobic Degradation of 2,4,6-Trinitrotoluene by Enterobacter cloacae PB2 and by Pentaerythritol Tetranitrate Reductase

PubMed Central

French, Christopher E.; Nicklin, Stephen; Bruce, Neil C.

1998-01-01

Enterobacter cloacae PB2 was originally isolated on the basis of its ability to utilize nitrate esters, such as pentaerythritol tetranitrate (PETN) and glycerol trinitrate, as the sole nitrogen source for growth. The enzyme responsible is an NADPH-dependent reductase designated PETN reductase. E. cloacae PB2 was found to be capable of slow aerobic growth with 2,4,6-trinitrotoluene (TNT) as the sole nitrogen source. Dinitrotoluenes were not produced and could not be used as nitrogen sources. Purified PETN reductase was found to reduce TNT to its hydride-Meisenheimer complex, which was further reduced to the dihydride-Meisenheimer complex. Purified PETN reductase and recombinant Escherichia coli expressing PETN reductase were able to liberate nitrogen as nitrite from TNT. The ability to remove nitrogen from TNT suggests that PB2 or recombinant organisms expressing PETN reductase may be useful for bioremediation of TNT-contaminated soil and water. PMID:9687442

A campaign to end animal testing: introducing the PETA International Science Consortium Ltd.

PubMed

Stoddart, Gilly; Brown, Jeffrey

2014-12-01

The successful development and validation of non-animal techniques, or the analysis of existing data to satisfy regulatory requirements, provide no guarantee that this information will be used in place of animal experiments. In order to advocate for the replacement of animal-based testing requirements, the PETA International Science Consortium Ltd (PISC) liaises with industry, regulatory and research agencies to establish and promote clear paths to validation and regulatory use of non-animal techniques. PISC and its members use an approach that identifies, promotes and verifies the implementation of good scientific practices in place of testing on animals. Examples of how PISC and its members have applied this approach to minimise the use of animals for the Registration, Evaluation, Authorisation and Restriction of Chemicals regulation in the EU and testing of cosmetics on animals in India, are described. 2014 FRAME.

Heavy Right-Handed Neutrino Dark Matter and PeV Neutrinos at IceCube

NASA Technical Reports Server (NTRS)

Bhupal Dev, P. S.; Kazanas, D.; Mohapatra, R. N.; Teplitz, V. L.; Zhang, Yongchao

2016-01-01

We discuss a simple non-supersymmetric model based on the electroweak gauge group SU(2) (sub L) times SU(2) prime times U(1) (Sub B-L) where the lightest of the right-handed neutrinos, which are part of the leptonic doublet of SU(2) prime, play the role of a long-lived unstable dark matter with mass in the multi-Peta-electronvolt range. We use a resonant s-channel annihilation to obtain the correct thermal relic density and relax the unitarity bound on dark matter mass. In this model, there exists a 3-body dark matter decay mode producing tau leptons and neutrinos, which could be the source for the Peta-electronvolt cascade events observed in the IceCube experiment. The model can be tested with more precise flavor information of the highest-energy neutrino events in future data.

Synthesis and liquid crystalline properties of mono-, di- and tri-O-alkyl pentaerythritol derivatives bearing tri-, di- or monogalactosyl heads: the effects of curvature of molecular packing on mesophase formation.

PubMed

Dumoulin, Fabienne; Lafont, Dominique; Huynh, Thai-Lê; Boullanger, Paul; Mackenzie, Grahame; West, Jon J; Goodby, John W

2007-01-01

Self-organisation and self-assembly are critical to the stability of synthetic and biological membranes. Of particular importance is consideration of the packing arrangements of the various molecular species. Both phospho- and glycolipids can pack in ways in which curvature can be introduced into self-organised or self-assembled systems. For instance, it is known that the degree of curvature can affect the structures of any condensed phases that are formed. In this article we report on a systematic study in which we have varied the shapes of glycolipids and examined the condensed phases that they form. In doing so, we have also unified the shape dependency of lyotropic liquid crystals with those of thermotropic liquid crystals. In order to undertake this systematic study a range of different pentaerythritol derivatives was synthesized, which covers combinations of one to three alkyl chains of different lengths (6,7,9,10,11,12,14,16 carbon atoms) and three to one galactosyl heads. Mono- and di-O-galactosyl derivatives were prepared directly by glycosylation of the corresponding alcohols using 2,3,4,6-tetra-O-benzoyl or acetyl-alpha-D-galactopyranosyl trichloroacetimidate or bromide as the donors; the tri-O-galactosyl derivatives were synthesized from O-alkyl-O-benzyl di-O-galactosyl pentaerythritol intermediates, followed by de-O-benzylation and glycosylation steps. All of the fully deprotected products were obtained by standard methods, and their self-organising and self-assembling properties examined.

Analysis of consumer behavior in decision making of purchasing ornamental freshwater fish (case of study at ornamental freshwater fish market at Peta Street, Bandung)

NASA Astrophysics Data System (ADS)

Gumilar, I.; Rizal, A.; Sriati; Setiawan Putra, R.

2018-04-01

This research aim was to analyzed process of decision making of purchasing ornamental freshwater fish at Peta Street, Bandung City and Analyzed what factors are driving consumers to buy freshwater fish Peta Street. The method used in this research is case study with rating scale and rank spearman analysis. The sampling technique is the accidental random sampling method consist of 30 respondents. The consumer’s decision making process consist of five stages, namely the recognition of needs, information searching, alternative evaluation, process of purchasing, and the evaluation of results. The results showed that at the stage of recognition of needs the motivation of purchasing freshwater fish because respondents are very fond of ornamental freshwater fish, at the stage of information search, the information sources are from the print media and friends or neighborhood. At the stage of alternative evaluation, the reason consumers buy ornamental freshwater fish because the quality of good products. The stage of purchasing decision process consumers bought 1-5 fish with frequency of purchase 1 time per month. The evaluation of results of post-purchasing consumers feel very satisfied with the fish products and the price is very affordable. To observe the factors that influence purchasing motivation of consumers, spearman rank test is the method. The results showed that the quality and price of the product are the factors that most influence the purchase decision of ornamental freshwater fish with the range of student-t value 3,968 and 2,107.

Animals Don't Belong in School.

ERIC Educational Resources Information Center

Cantor, David

1992-01-01

In response to two articles on animal rights, dissection, and the classroom that appeared in the January 1992 issue of this journal, an education specialist at People for the Ethical Treatment of Animals (PETA) argues against holding animals captive in schools. (MLF)

40 CFR 414.70 - Applicability; description of the bulk organic chemicals subcategory.

Code of Federal Regulations, 2012 CFR

2012-07-01

..., Calcium Salt Maleic Anhydride Methacrylic Acid *Methacrylic Acid Esters Methane Methyl Ethyl Ketone Methyl Methacrylate Methyl Tert-Butyl Ether Methylisobutyl Ketone *n-Alkanes n-Butyl Alcohol n-Butylacetate n... Acid Nylon Salt Oxalic Acid *Oxo Aldehydes—Alcohols Pentaerythritol Pentane *Pentenes *Petroleum...

40 CFR 414.70 - Applicability; description of the bulk organic chemicals subcategory.

Code of Federal Regulations, 2014 CFR

2014-07-01

..., Calcium Salt Maleic Anhydride Methacrylic Acid *Methacrylic Acid Esters Methane Methyl Ethyl Ketone Methyl Methacrylate Methyl Tert-Butyl Ether Methylisobutyl Ketone *n-Alkanes n-Butyl Alcohol n-Butylacetate n... Acid Nylon Salt Oxalic Acid *Oxo Aldehydes—Alcohols Pentaerythritol Pentane *Pentenes *Petroleum...

40 CFR 414.70 - Applicability; description of the bulk organic chemicals subcategory.

Code of Federal Regulations, 2011 CFR

2011-07-01

..., Calcium Salt Maleic Anhydride Methacrylic Acid *Methacrylic Acid Esters Methane Methyl Ethyl Ketone Methyl Methacrylate Methyl Tert-Butyl Ether Methylisobutyl Ketone *n-Alkanes n-Butyl Alcohol n-Butylacetate n... Acid Nylon Salt Oxalic Acid *Oxo Aldehydes—Alcohols Pentaerythritol Pentane *Pentenes *Petroleum...

40 CFR 414.70 - Applicability; description of the bulk organic chemicals subcategory.

Code of Federal Regulations, 2013 CFR

2013-07-01

..., Calcium Salt Maleic Anhydride Methacrylic Acid *Methacrylic Acid Esters Methane Methyl Ethyl Ketone Methyl Methacrylate Methyl Tert-Butyl Ether Methylisobutyl Ketone *n-Alkanes n-Butyl Alcohol n-Butylacetate n... Acid Nylon Salt Oxalic Acid *Oxo Aldehydes—Alcohols Pentaerythritol Pentane *Pentenes *Petroleum...

Photoactive high explosives: linear and nonlinear photochemistry of petrin tetrazine chloride.

PubMed

Greenfield, Margo T; McGrane, Shawn D; Bolme, Cindy A; Bjorgaard, Josiah A; Nelson, Tammie R; Tretiak, Sergei; Scharff, R Jason

2015-05-21

Pentaerythritol tetranitrate (PETN), a high explosive, initiates with traditional shock and thermal mechanisms. In this study, the tetrazine-substituted derivative of PETN, pentaerythritol trinitrate chlorotetrazine (PetrinTzCl), is being investigated for a photochemical initiation mechanism that could allow control over the chemistry contributing to decomposition leading to initiation. PetrinTzCl exhibits a photochemical quantum yield (QYPC) at 532 nm not evident with PETN. Using static spectroscopic methods, we observe energy absorption on the tetrazine (Tz) ring that results in photodissociation yielding N2, Cl-CN, and Petrin-CN as the major photoproducts. The QYPC was enhanced with increasing irradiation intensity. Experiment and theoretical calculations imply this excitation mechanism follows sequential photon absorption. Dynamic simulations demonstrate that the relaxation mechanism leading to the observed photochemistry in PetrinTzCl is due to vibrational excitation during internal conversion. PetrinTzCl's single photon stability and intensity dependence suggest this material could be stable in ambient lighting, yet possible to initiate with short-pulsed lasers.

Atomistic simulation of orientation dependence in shock-induced initiation of pentaerythritol tetranitrate.

PubMed

Shan, Tzu-Ray; Wixom, Ryan R; Mattsson, Ann E; Thompson, Aidan P

2013-01-24

The dependence of the reaction initiation mechanism of pentaerythritol tetranitrate (PETN) on shock orientation and shock strength is investigated with molecular dynamics simulations using a reactive force field and the multiscale shock technique. In the simulations, a single crystal of PETN is shocked along the [110], [001], and [100] orientations with shock velocities in the range 3-10 km/s. Reactions occur with shock velocities of 6 km/s or stronger, and reactions initiate through the dissociation of nitro and nitrate groups from the PETN molecules. The most sensitive orientation is [110], while [100] is the most insensitive. For the [001] orientation, PETN decomposition via nitro group dissociation is the dominant reaction initiation mechanism, while for the [110] and [100] orientations the decomposition is via mixed nitro and nitrate group dissociation. For shock along the [001] orientation, we find that CO-NO(2) bonds initially acquire more kinetic energy, facilitating nitro dissociation. For the other two orientations, C-ONO(2) bonds acquire more kinetic energy, facilitating nitrate group dissociation.

Aerobic degradation of 2,4,6-trinitrotoluene by Enterobacter cloacae PB2 and by pentaerythritol tetranitrate reductase

DOE Office of Scientific and Technical Information (OSTI.GOV)

French, C.E.; Bruce, N.C.; Nicklin, S.

1998-08-01

Enterobacter cloacae PB2 was originally isolated on the basis of its ability to utilize nitrate esters, such as pentaerythritol tetranitrate (PETN) and glycerol trinitrate, as the sole nitrogen source for growth. The enzyme responsible is an NADPH-dependent reductase designated PETN reductase. E. cloacae PB2 was found to be capable of slow aerobic growth with 2,4,6-trinitrotoluene (TNT) as the sole nitrogen source. Dinitrotoluenes were not produced and could not be used as nitrogen sources. Purified PETN reductase was found to reduce TNT to its hydride-Meisenheimer complex, which was further reduced to the dihydride-Meisenheimer complex. Purified PETN reductase and recombinant Escherichia colimore » expressing PETN reductase were able to liberate nitrogen as nitrite from TNT. The ability to remove nitrogen from TNT suggests that PB2 or recombinant organisms expressing PETN reductase may be useful for bioremediation of TNT-contaminated soil and water.« less

Mappaemundi, Maps and the Romantic Aesthetic in Children's Books

ERIC Educational Resources Information Center

Doherty, Peter

2017-01-01

This article considers the extent to which medieval "mappaemundi" are an important precedent for literary cartographies in fiction for children. It connects the notion of embeddedness to Peta Mitchell's (2011) suggestion that "mappaemundi" refused to entertain the later, post-Enlightenment cartographic distinction between…

21 CFR 178.3690 - Pentaerythritol adipate-stearate.

Code of Federal Regulations, 2011 CFR

2011-04-01

... adipic acid and stearic acid and its associated fatty acids (chiefly palmitic), with adipic acid comprising 14 percent and stearic acid and its associated acids (chiefly palmitic) comprising 71 percent of...: http://www.archives.gov/federal_register/code_of_federal_regulations/ibr_locations.html. (2) Acid value...

21 CFR 178.3690 - Pentaerythritol adipate-stearate.

Code of Federal Regulations, 2010 CFR

2010-04-01

... adipic acid and stearic acid and its associated fatty acids (chiefly palmitic), with adipic acid comprising 14 percent and stearic acid and its associated acids (chiefly palmitic) comprising 71 percent of...: http://www.archives.gov/federal_register/code_of_federal_regulations/ibr_locations.html. (2) Acid value...

21 CFR 175.300 - Resinous and polymeric coatings.

Code of Federal Regulations, 2013 CFR

2013-04-01

... paragraph (b)(3)(i) of this section to form esters with: Butylene glycol. Ethylene glycol. Pentaerythritol...) Natural fossil resins, as the basic resin: Copal. Damar. Elemi. Gilsonite. Glycerol ester of damar, copal... section) modified by reaction with: Maleic anhydride. o-, m-, and p-substituted phenol-form-alde-hydes...

21 CFR 175.300 - Resinous and polymeric coatings.

Code of Federal Regulations, 2012 CFR

2012-04-01

... paragraph (b)(3)(i) of this section to form esters with: Butylene glycol. Ethylene glycol. Pentaerythritol...) Natural fossil resins, as the basic resin: Copal. Damar. Elemi. Gilsonite. Glycerol ester of damar, copal... section) modified by reaction with: Maleic anhydride. o-, m-, and p-substituted phenol-form-alde-hydes...

21 CFR 175.300 - Resinous and polymeric coatings.

Code of Federal Regulations, 2011 CFR

2011-04-01

... paragraph (b)(3)(i) of this section to form esters with: Butylene glycol. Ethylene glycol. Pentaerythritol...) Natural fossil resins, as the basic resin: Copal. Damar. Elemi. Gilsonite. Glycerol ester of damar, copal... section) modified by reaction with: Maleic anhydride. o-, m-, and p-substituted phenol-form-alde-hydes...

21 CFR 175.300 - Resinous and polymeric coatings.

Code of Federal Regulations, 2010 CFR

2010-04-01

... paragraph (b)(3)(i) of this section to form esters with: Butylene glycol. Ethylene glycol. Pentaerythritol...) Natural fossil resins, as the basic resin: Copal. Damar. Elemi. Gilsonite. Glycerol ester of damar, copal... section) modified by reaction with: Maleic anhydride. o-, m-, and p-substituted phenol-form-alde-hydes...

40 CFR 721.9280 - Reaction product of ethoxylated fatty acid oils and a phenolic pentaerythritol tetraester.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Reaction product of ethoxylated fatty... CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9280 Reaction product of... new uses subject to reporting. (1) The chemical substance identified generically as a reaction product...

40 CFR 721.9280 - Reaction product of ethoxylated fatty acid oils and a phenolic pentaerythritol tetraester.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Reaction product of ethoxylated fatty... CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9280 Reaction product of... new uses subject to reporting. (1) The chemical substance identified generically as a reaction product...

40 CFR 721.9280 - Reaction product of ethoxylated fatty acid oils and a phenolic pentaerythritol tetraester.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Reaction product of ethoxylated fatty... CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9280 Reaction product of... new uses subject to reporting. (1) The chemical substance identified generically as a reaction product...

40 CFR 721.9280 - Reaction product of ethoxylated fatty acid oils and a phenolic pentaerythritol tetraester.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Reaction product of ethoxylated fatty... CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9280 Reaction product of... new uses subject to reporting. (1) The chemical substance identified generically as a reaction product...

40 CFR 721.9280 - Reaction product of ethoxylated fatty acid oils and a phenolic pentaerythritol tetraester.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Reaction product of ethoxylated fatty... CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9280 Reaction product of... new uses subject to reporting. (1) The chemical substance identified generically as a reaction product...

Composite materials for thermal energy storage

NASA Astrophysics Data System (ADS)

Benson, D. K.; Burrows, R. W.; Shinton, Y. D.

1985-01-01

A composite material for thermal energy storage based upon polyhydric alcohols, such as pentaerythritol, trimethylol ethane (also known as pentaglycerine), neopentyl glycol and related compounds including trimethylol propane, monoaminopentaerythritol, diamino-pentaerythritol and tris(hydroxymethyl)acetic acid, separately or in combinations, which provide reversible heat storage through crystalline phase transformations are discussed. These PCM's do not become liquid during use and are in contact with at least one material selected from the group consisting of metals, carbon, siliceous, plastic, cellulosic, natural fiber, artificial fiber, concrete, gypsum, porous rock, and mixtures thereof. Particulate additions such as aluminum or graphite powders, as well as metal and carbon fibers can also be incorporated therein. Particulate and/or fibrous additions can be introduced into molten phase change materials which can then be cast into various shapes. After the phase change materials have solidified, the additions will remain dispersed throughout the matrix of the cast solid. The polyol is in contact with at least one material selected from the group consisting of metals, carbon, siliceous, plastic, cellulosic, natural fiber, artificial fiber, concrete, gypsum, and mixtures thereof.

Composite materials for thermal energy storage

DOEpatents

Benson, David K.; Burrows, Richard W.; Shinton, Yvonne D.

1986-01-01

The present invention discloses composite material for thermal energy storage based upon polyhydric alcohols, such as pentaerythritol, trimethylol ethane (also known as pentaglycerine), neopentyl glycol and related compounds including trimethylol propane, monoaminopentaerythritol, diamino-pentaerythritol and tris(hydroxymethyl)acetic acid, separately or in combinations, which provide reversible heat storage through crystalline phase transformations. These phase change materials do not become liquid during use and are in contact with at least one material selected from the group consisting of metals, carbon siliceous, plastic, cellulosic, natural fiber, artificial fiber, concrete, gypsum, porous rock, and mixtures thereof. Particulate additions, such as aluminum or graphite powders, as well as metal and carbon fibers can also be incorporated therein. Particulate and/or fibrous additions can be introduced into molten phase change materials which can then be cast into various shapes. After the phase change materials have solidified, the additions will remain dispersed throughout the matrix of the cast solid. The polyol is in contact with at least one material selected from the group consisting of metals, carbon siliceous, plastic, cellulosic, natural fiber, artificial fiber, concrete, gypsum, and mixtures thereof.

Composite materials for thermal energy storage

DOEpatents

Benson, D.K.; Burrows, R.W.; Shinton, Y.D.

1985-01-04

A composite material for thermal energy storage based upon polyhydric alcohols, such as pentaerythritol, trimethylol ethane (also known as pentaglycerine), neopentyl glycol and related compounds including trimethylol propane, monoaminopentaerythritol, diamino-pentaerythritol and tris(hydroxymethyl)acetic acid, separately or in combinations, which provide reversible heat storage through crystalline phase transformations. These PCM's do not become liquid during use and are in contact with at least one material selected from the group consisting of metals, carbon, siliceous, plastic, cellulosic, natural fiber, artificial fiber, concrete, gypsum, porous rock, and mixtures thereof. Particulate additions such as aluminum or graphite powders, as well as metal and carbon fibers can also be incorporated therein. Particulate and/or fibrous additions can be introduced into molten phase change materials which can then be cast into various shapes. After the phase change materials have solidified, the additions will remain dispersed throughout the matrix of the cast solid. The polyol is in contact with at least one material selected from the group consisting of metals, carbon, siliceous, plastic, cellulosic, natural fiber, artificial fiber, concrete, gypsum, and mixtures thereof.

Efficiency and large deviations in time-asymmetric stochastic heat engines

DOE PAGES

Gingrich, Todd R.; Rotskoff, Grant M.; Vaikuntanathan, Suriyanarayanan; ...

2014-10-24

In a stochastic heat engine driven by a cyclic non-equilibrium protocol, fluctuations in work and heat give rise to a fluctuating efficiency. Using computer simulations and tools from large deviation theory, we have examined these fluctuations in detail for a model two-state engine. We find in general that the form of efficiency probability distributions is similar to those described by Verley et al (2014 Nat. Commun. 5 4721), in particular featuring a local minimum in the long-time limit. In contrast to the time-symmetric engine protocols studied previously, however, this minimum need not occur at the value characteristic of a reversible Carnot engine. Furthermore, while the local minimum may reside at the global minimum of a large deviation rate function, it does not generally correspond to the least likely efficiency measured over finite time. Lastly, we introduce a general approximation for the finite-time efficiency distribution,more » $$P(\\eta )$$, based on large deviation statistics of work and heat, that remains very accurate even when $$P(\\eta )$$ deviates significantly from its large deviation form.« less

Understanding I/O workload characteristics of a Peta-scale storage system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Youngjae; Gunasekaran, Raghul

2015-01-01

Understanding workload characteristics is critical for optimizing and improving the performance of current systems and software, and architecting new storage systems based on observed workload patterns. In this paper, we characterize the I/O workloads of scientific applications of one of the world s fastest high performance computing (HPC) storage cluster, Spider, at the Oak Ridge Leadership Computing Facility (OLCF). OLCF flagship petascale simulation platform, Titan, and other large HPC clusters, in total over 250 thousands compute cores, depend on Spider for their I/O needs. We characterize the system utilization, the demands of reads and writes, idle time, storage space utilization,more » and the distribution of read requests to write requests for the Peta-scale Storage Systems. From this study, we develop synthesized workloads, and we show that the read and write I/O bandwidth usage as well as the inter-arrival time of requests can be modeled as a Pareto distribution. We also study the I/O load imbalance problems using I/O performance data collected from the Spider storage system.« less

Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers.

PubMed

Katouda, Michio; Naruse, Akira; Hirano, Yukihiko; Nakajima, Takahito

2016-11-15

A new parallel algorithm and its implementation for the RI-MP2 energy calculation utilizing peta-flop-class many-core supercomputers are presented. Some improvements from the previous algorithm (J. Chem. Theory Comput. 2013, 9, 5373) have been performed: (1) a dual-level hierarchical parallelization scheme that enables the use of more than 10,000 Message Passing Interface (MPI) processes and (2) a new data communication scheme that reduces network communication overhead. A multi-node and multi-GPU implementation of the present algorithm is presented for calculations on a central processing unit (CPU)/graphics processing unit (GPU) hybrid supercomputer. Benchmark results of the new algorithm and its implementation using the K computer (CPU clustering system) and TSUBAME 2.5 (CPU/GPU hybrid system) demonstrate high efficiency. The peak performance of 3.1 PFLOPS is attained using 80,199 nodes of the K computer. The peak performance of the multi-node and multi-GPU implementation is 514 TFLOPS using 1349 nodes and 4047 GPUs of TSUBAME 2.5. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Direct Quantum Mechanical Simulations of Shocked Energetic Materials

DTIC Science & Technology

2008-12-01

dynamics (QMD) simulations of shocked pentaerythritol tetranitrate (PETN), a conventional high explosive , and the polymeric cubic gauche phase of...nitrogen (cg-N), proposed as an environmentally acceptable energetic alternative to conventional explosive formulations. These simulations, made...stored structural potential energy can be liberated quickly enough, it is possible that explosion can occur with energies several orders of magnitude

Flying-plate detonator using a high-density high explosive

DOEpatents

Stroud, John R.; Ornellas, Donald L.

1988-01-01

A flying-plate detonator containing a high-density high explosive such as benzotrifuroxan (BTF). The detonator involves the electrical explosion of a thin metal foil which punches out a flyer from a layer overlying the foil, and the flyer striking a high-density explosive pellet of BTF, which is more thermally stable than the conventional detonator using pentaerythritol tetranitrate (PETN).

Aircraft Recirculation Filter for Air-Quality and Incident Assessment

PubMed Central

Eckels, Steven J.; Jones, Byron; Mann, Garrett; Mohan, Krishnan R.; Weisel, Clifford P.

2015-01-01

The current research examines the possibility of using recirculation filters from aircraft to document the nature of air-quality incidents on aircraft. These filters are highly effective at collecting solid and liquid particulates. Identification of engine oil contaminants arriving through the bleed air system on the filter was chosen as the initial focus. A two-step study was undertaken. First, a compressor/bleed air simulator was developed to simulate an engine oil leak, and samples were analyzed with gas chromatograph-mass spectrometry. These samples provided a concrete link between tricresyl phosphates and a homologous series of synthetic pentaerythritol esters from oil and contaminants found on the sample paper. The second step was to test 184 used aircraft filters with the same gas chromatograph-mass spectrometry system; of that total, 107 were standard filters, and 77 were nonstandard. Four of the standard filters had both markers for oil, with the homologous series synthetic pentaerythritol esters being the less common marker. It was also found that 90% of the filters had some detectable level of tricresyl phosphates. Of the 77 nonstandard filters, 30 had both markers for oil, a significantly higher percent than the standard filters. PMID:25641977

Development of highly sensitive and selective antibodies for the detection of the explosive pentaerythritol tetranitrate (PETN) by bioisosteric replacement.

PubMed

Hesse, Almut; Biyikal, Mustafa; Rurack, Knut; Weller, Michael G

2016-02-01

An improved antibody against the explosive pentaerythritol tetranitrate (PETN) was developed. The immunogen was designed by the concept of bioisosteric replacement, which led to an excellent polyclonal antibody with extreme selectivity and immunoassays of very good sensitivity. Compounds such as nitroglycerine, 2,4,6-trinitrotoluene, 1,3,5-trinitrobenzene, hexogen (RDX), 2,4,6-trinitroaniline, 1,3-dinitrobenzene, octogen (HMX), triacetone triperoxide, ammonium nitrate, 2,4,6-trinitrophenol and nitrobenzene were tested for potential cross-reactivity. The detection limit of a competitive enzyme-linked immunosorbent assay was determined to be around 0.5 µg/l. The dynamic range of the assay was found to be between 1 and 1000 µg/l, covering a concentration range of three decades. This work shows the successful application of the bioisosteric concept in immunochemistry by exchange of a nitroester to a carbonate diester. The antiserum might be used for the development of quick tests, biosensors, microtitration plate immunoassays, microarrays and other analytical methods for the highly sensitive detection of PETN, an explosive frequently used by terrorists, exploiting the extreme difficulty of its detection. Copyright © 2015 John Wiley & Sons, Ltd.

Energy Transfer Between Coherently Delocalized States in Thin Films of the Explosive Pentaerythritol Tetranitrate (PETN) Revealed by Two-Dimensional Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Ostrander, Joshua; Knepper, Robert; Tappan, Alexander; Kay, Jeffery; Zanni, Martin; Farrow, Darcie

2017-06-01

Pentaerythritol tetranitrate (PETN) is a common secondary explosive and has been used extensively to study shock initiation and energy propagation in energetic materials. We report 2D IR measurements of PETN thin films that resolve vibrational energy transfer and relaxation mechanisms. Ultrafast anisotropy measurements reveal a sub-500 fs reorientation of transition dipoles in thin films of vapor-deposited PETN that is absent in solution measurements, consistent with intermolecular energy transfer. The anisotropy is frequency dependent, suggesting spectrally heterogeneous vibrational relaxation. Cross peaks are observed in 2D IR spectra that resolve a specific energy transfer pathway with a 2 ps time scale. Measurements of the transition dipole strength indicate that these vibrational modes are coherently delocalized over at least 15-30 molecules. We discuss the implications of vibrational relaxation between coherently delocalized eigenstates for mechanisms relevant to explosives. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Aircraft Recirculation Filter for Air-Quality and Incident Assessment.

PubMed

Eckels, Steven J; Jones, Byron; Mann, Garrett; Mohan, Krishnan R; Weisel, Clifford P

The current research examines the possibility of using recirculation filters from aircraft to document the nature of air-quality incidents on aircraft. These filters are highly effective at collecting solid and liquid particulates. Identification of engine oil contaminants arriving through the bleed air system on the filter was chosen as the initial focus. A two-step study was undertaken. First, a compressor/bleed air simulator was developed to simulate an engine oil leak, and samples were analyzed with gas chromatograph-mass spectrometry. These samples provided a concrete link between tricresyl phosphates and a homologous series of synthetic pentaerythritol esters from oil and contaminants found on the sample paper. The second step was to test 184 used aircraft filters with the same gas chromatograph-mass spectrometry system; of that total, 107 were standard filters, and 77 were nonstandard. Four of the standard filters had both markers for oil, with the homologous series synthetic pentaerythritol esters being the less common marker. It was also found that 90% of the filters had some detectable level of tricresyl phosphates. Of the 77 nonstandard filters, 30 had both markers for oil, a significantly higher percent than the standard filters.

Crystallization and X-ray analysis of the salmon-egg lectin SEL24K

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murata, Kenji; Fisher, Andrew J.; Hedrick, Jerry L., E-mail: jlhedrick@ucdavis.edu

2007-05-01

The 24 kDa egg lectin of Chinook salmon (Oncorhynchus tshawytscha) was purified by affinity chromatography from salmon eggs and crystallized by the hanging-drop vapor-diffusion method using 15/4 EO/OH (pentaerythritol ethoxylate) as a precipitant. The 24 kDa egg lectin of Chinook salmon (Oncorhynchus tshawytscha) is released from the egg during the cortical reaction. The lectin functions in blocking polyspermy during the fertilization process. The egg lectin was purified by affinity chromatography from salmon eggs and crystallized by the hanging-drop vapor-diffusion method using 15/4 EO/OH (pentaerythritol ethoxylate) as a precipitant. The crystal diffracted synchrotron-radiation X-rays to 1.63 Å resolution. The crystal belongsmore » to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 93.0, b = 73.6, c = 113.6 Å, α = 90, β = 92.82, γ = 90°. The crystal is likely to contain eight molecules in the asymmetric unit (V{sub M} = 2.3 Å{sup 3} Da{sup −1}), corresponding to a solvent content of 45.5%. A self-rotation function suggests an arrangement with 222 point symmetry within the asymmetric unit.« less

A site-saturated mutagenesis study of pentaerythritol tetranitrate reductase reveals that residues 181 and 184 influence ligand binding, stereochemistry and reactivity.

PubMed

Toogood, Helen S; Fryszkowska, Anna; Hulley, Martyn; Sakuma, Michiyo; Mansell, David; Stephens, Gill M; Gardiner, John M; Scrutton, Nigel S

2011-03-21

We have conducted a site-specific saturation mutagenesis study of H181 and H184 of flavoprotein pentaerythritol tetranitrate reductase (PETN reductase) to probe the role of these residues in substrate binding and catalysis with a variety of α,β-unsaturated alkenes. Single mutations at these residues were sufficient to dramatically increase the enantiopurity of products formed by reduction of 2-phenyl-1-nitropropene. In addition, many mutants exhibited a switch in reactivity to predominantly catalyse nitro reduction, as opposed to CC reduction. These mutants showed an enhancement in a minor side reaction and formed 2-phenylpropanal oxime from 2-phenyl-1-nitropropene. The multiple binding conformations of hydroxy substituted nitro-olefins in PETN reductase were examined by using both structural and catalytic techniques. These compounds were found to bind in both active and inhibitory complexes; this highlights the plasticity of the active site and the ability of the H181/H184 couple to coordinate with multiple functional groups. These properties demonstrate the potential to use PETN reductase as a scaffold in the development of industrially useful biocatalysts. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

When sex doesn't sell: using sexualized images of women reduces support for ethical campaigns.

PubMed

Bongiorno, Renata; Bain, Paul G; Haslam, Nick

2013-01-01

Images of scantily clad women are used by advertisers to make products more attractive to men. This "sex sells" approach is increasingly employed to promote ethical causes, most prominently by the animal-rights organization PETA. Yet sexualized images can dehumanize women, leaving an unresolved paradox--is it effective to advertise an ethical cause using unethical means? In Study 1, a sample of Australian male undergraduates (N = 82) viewed PETA advertisements containing either sexualized or non-sexualized images of women. Intentions to support the ethical organization were reduced for those exposed to the sexualized advertising, and this was explained by their dehumanization of the sexualized women, and not by increased arousal. Study 2 used a mixed-gender community sample from the United States (N = 280), replicating this finding and extending it by showing that behaviors helpful to the ethical cause diminished after viewing the sexualized advertisements, which was again mediated by the dehumanization of the women depicted. Alternative explanations relating to the reduced credibility of the sexualized women and their objectification were not supported. When promoting ethical causes, organizations may benefit from using advertising strategies that do not dehumanize women.

When Sex Doesn't Sell: Using Sexualized Images of Women Reduces Support for Ethical Campaigns

PubMed Central

Bongiorno, Renata; Bain, Paul G.; Haslam, Nick

2013-01-01

Images of scantily clad women are used by advertisers to make products more attractive to men. This “sex sells” approach is increasingly employed to promote ethical causes, most prominently by the animal-rights organization PETA. Yet sexualized images can dehumanize women, leaving an unresolved paradox – is it effective to advertise an ethical cause using unethical means? In Study 1, a sample of Australian male undergraduates (N = 82) viewed PETA advertisements containing either sexualized or non-sexualized images of women. Intentions to support the ethical organization were reduced for those exposed to the sexualized advertising, and this was explained by their dehumanization of the sexualized women, and not by increased arousal. Study 2 used a mixed-gender community sample from the United States (N = 280), replicating this finding and extending it by showing that behaviors helpful to the ethical cause diminished after viewing the sexualized advertisements, which was again mediated by the dehumanization of the women depicted. Alternative explanations relating to the reduced credibility of the sexualized women and their objectification were not supported. When promoting ethical causes, organizations may benefit from using advertising strategies that do not dehumanize women. PMID:24367591

The effect of electron beam irradiation on the mechanical properties of pineapple leaf fibre (PALF) reinforced high impact polystyrene (HIPS) composites

NASA Astrophysics Data System (ADS)

Siregar, J. P.; Sapuan, S. M.; Rahman, M. Z. A.; Zaman, H. M. D. K.

2010-05-01

The effects of electron beam irradiation on the mechanical properties of pineapple leaf fibre reinforced high impact polystyrene (HIPS) composites were studied. Two types of crosslinking agent that has been used in this study were trimethylolpropane triacrylate (TMPTA) and tripropylene gylcol diacrylate (TPGDA). A 50 wt.% of PALF was blended with HIPS and crosslinking agent using Brabender melt mixer at 165 °C. The composites were then irradiated using a 3 MeV electron beam accelerator with dosage of 0-100 kGy. The tensile strength, tensile modulus, flexural strength, flexural modulus, notched and unnotched impat and hardness of composites were measured and the effects of crosslinking agent were also compared.

Synthesis and Characterization of Tetranitraminocyclobutanes

DTIC Science & Technology

1994-09-01

potassium cyanate in aqueous HCl yields urea acetal, 5, a white crystalline solid, which is dehydratively ring closed to imidazolidinone 6 in mild acid...dimerization produces exclusively the cis-trans-cis tetramine isomer as shown. Hydrolysis of the acetate groups is carried out in refluxing ethanol...there is some hydrolysis of the final product. Because nitramine 1 is under consideration as a potential replacement for pentaerythritol tetranitrate

New lipid family that forms inverted cubic phases in equilibrium with excess water: molecular structure-aqueous phase structure relationship for lipids with 5,9,13,17-tetramethyloctadecyl and 5,9,13,17-tetramethyloctadecanoyl chains.

PubMed

Yamashita, Jun; Shiono, Manzo; Hato, Masakatsu

2008-10-02

With a view to discovering a new family of lipids that form inverted cubic phases, the aqueous phase behavior of a series of lipids with isoprenoid-type hydrophobic chains has been examined over a temperature range from -40 to 65 degrees C by using optical microscopy, DSC (differential scanning calorimetry), and SAXS (small-angle X-ray scattering) techniques. The lipids examined are those with 5,9,13,17-tetramethyloctadecyl and 5,9,13,17-tetramethyloctadecanoyl chains linked to a series of headgroups, that is, erythritol, pentaerythritol, xylose, and glucose. All of the lipid/water systems displayed a "water + liquid crystalline phase" two-phase coexistence state when sufficiently diluted. The aqueous phase structures of the most diluted liquid crystalline phases in equilibrium with excess water depend both on the lipid molecular structure and on the temperature. Given an isoprenoid chain, the preferred phase consistently follows a phase sequence of an H II (an inverted hexagonal phase) to a Q II (an inverted bicontinuous cubic phase) to an L alpha (a lamellar phase) as A* (cross-section area of the headgroup) increases. For a given lipid/water system, the phase sequence observed as the temperature increases is L alpha to Q II to H II. The present study allowed us to find four cubic phase-forming lipid species, PEOC 18+4 [mono- O-(5,9,13,17-tetramethyloctadecyl)pentaerythritol], beta-XylOC 18+4 [1- O-(5,9,13,17-tetramethyloctadecyl)-beta- d-xylopyranoside], EROCOC 17+4 [1- O-(5,9,13,17-tetramethyloctadecanoyl)erythritol], and PEOCOC 17+4 [mono- O-(5,9,13,17-tetramethyloctadecanoyl)pentaerythritol]. The values of T K (hydrated solid-liquid crystalline phase transition temperature) of the cubic phase-forming lipids are all below 0 degrees C. Quantitative analyses of the lipid molecular structure-aqueous phase structure relationship in terms of the experimentally evaluated "surfactant parameter" allow us to rationally select an optimum combination of hydrophilic/hydrophobic part of a lipid molecule that will form a desired phase in a desired temperature range.

Indirect Determination of Pentaerythritol Tetranitrate (PETN) with a gold nanoparticles-based colorimetric sensor.

PubMed

Üzer, Ayşem; Yalçın, Uğur; Can, Ziya; Erçağ, Erol; Apak, Reşat

2017-12-01

Pentaerythritol tetranitrate (PETN) is the nitrate ester of pentaerythritol, used as an energetic and filling material for military and civilian purposes and rarely for terrorist actions. As there is no reliable nano-colorimetric method for PETN assay, we developed an indirect method based on the determination of nitrite, obtained by reduction of nitrate derived from the alkaline hydrolysis of PETN with H 2 O 2 . We colorimetrically determined the final product, nitrite, by both conventional Griess reaction and a recently developed gold nanoparticle-4-aminothiophenol-N-(1-naphthyl)-ethylenediamine (AuNP-4-ATP+NED) method. Nitramines (RDX and HMX), if present, could be degraded by alkaline hydrolysis, without affecting PETN. The analytical performance characteristics of the developed assays as molar absorptivity (ε), limits of detection (LOD) and quantification (LOQ) were: ɛ=1.06×10 5 L mol -1 cm -1 , LOD=0.03mgL -1 and LOQ=0.11mgL -1 for indirect Griess method; ɛ=1.9×10 4 Lmol -1 cm -1 ; LOD=0.12mgL -1 and LOQ=0.4mgL -1 for AuNP-4-ATP+NED method. Both methods were applied to a 1:1 (w/w) mixture of PETN and TNT (corresponding to the composition of military explosive 'Pentolite'). In order to eliminate the interference from TNT, the Meisenheimer anion of TNT formed in alkaline medium was retained on a strongly basic anion exchange resin column. As PETN had a very low solubility in water, common soil ions could be eliminated by prewashing the sample with water, or in acetone-water mixtures, Ca 2+ , K + , Cl - , SO 4 2- , and NO 3 - could be tolerated at equal (1:1) mass ratios. Soil nitrates and nitrites, at a mass ratio of 50:1, could be separated from PETN with the aid of their insolubilities in acetone and of their retention affinity toward a strongly basic anion-exchange resin. The developed method was statistically validated against a reference GC-MS method. Copyright © 2017 Elsevier B.V. All rights reserved.

Benchtop Energetics Progress

DTIC Science & Technology

2011-07-01

sensitivity. We employ direct laser irradiation, and indirect laser-driven shock, techniques to initiate thin-film explosive samples contained in a...energetic events in a few minutes. 14. ABSTRACT A detonation wave passing through an organic explosive , such as pentaerythritol tetranitrate (PETN...C5H4N4O12), is remarkably efficient in converting the solid explosive into final thermodynamically-stable gaseous products (e.g. N2, CO2, H2O

Separation of alpha-, beta-, gamma-, delta-tocopherols and alpha-tocopherol acetate on a pentaerythritol diacrylate monostearate-ethylene dimethacrylate monolith by capillary electrochromatography.

PubMed

Chaisuwan, Patcharin; Nacapricha, Duangjai; Wilairat, Prapin; Jiang, Zhengjin; Smith, Norman W

2008-06-01

This work reports the first use of a monolith with method development for the separation of tocopherol (TOH) compounds by CEC with UV detection. A pentaerythritol diacrylate monostearate-ethylene dimethacrylate (PEDAS-EDMA) monolithic column has been investigated for an optimised condition to separate alpha-, beta-, gamma- and delta-TOHs, and alpha-tocopherol acetate (TAc). The PEDAS-EDMA monolith showed a remarkably good selectivity for separation of the TOH isomers including the beta- and gamma-isomers which are not easily separated by standard C8 or C18 particle-packed columns. Retention studies indicated that an RP mechanism was involved in the separation on the PEDAS-EDMA column, but polar interactions with the underlying ester and hydroxyl groups enhanced the separation of the problematic beta- and gamma-isomers. Separation of all the compounds was achieved within 25 min using 3:10:87 v/v/v 100 mM Tris buffer (pH 9.3)/methanol/ACN as the mobile phase. The method was successfully applied to a pharmaceutical sample with recoveries from 93 to 99%. Intraday and interday precisions (%RSD) for peak area and retention time were less than 2.3. LODs for all four TOHs and TAc were below 1 ppm.

Controlled-Release Personal Use Arthropod Repellent Formulation

DTIC Science & Technology

1985-09-25

proteins such as the skin. The optimal partition coefficient for dermal v penetration, 1.0, is representative of substances such P DEET which are...BASE #2968-19A CTFA/UPS/NF Designation Vendor Name % w/w Part A Cholesterol NF Croda 0.5 Cetyl Alcohol NF Sherex Adol 52 NF 0.5 Glyceryl Stearate CTFA...consisting of Polysorbate 80, Cetyl Acetate and Acetylated Lanolin Alcohol. - Crodamol PTC is Croda , Inc., name for Pentaerythritol Tetra Caprate

New Approach to Predict Hugoniot Properties of Explosives Materials

DTIC Science & Technology

2015-03-12

Cyclotrimethylenetrinitramine (RDX), Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine ( HMX ), Pentaerythritol tetranitrate (PETN) and Triamino-trinitrobenzene...experimental values. The four materials chosen are RDX, HMX , PETN and TATB. The detonation velocity is one of the key performance characteristics of energetic...were used and the gas products of reaction were assumed as an ideal gas. The four materials to be characterised are RDX, HMX , PETN and TATB and their

On the Explicit Determination of the Chapman-Jouguet Parameters for an Explosive Compound

DTIC Science & Technology

2014-11-19

relations were tested for the very well characterise explosives PETN, HMX , RDX, TATB, TNT and the calculated values obtained for the C-J parameters...Cyclotrimethylenetrinitramine (RDX), Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine ( HMX ), Pentaerythritol tetranitrate (PETN) and Triamino...the Chapman-Jouguet parameters of PETN, HMX , RDX and TATB Table 1 below provides a summary of the relations in order of requirement to obtain the C

Laser Initiation of PETN containing Nickel Inclusions

NASA Astrophysics Data System (ADS)

Aduev, B. P.; Zvekov, A. A.; Nurmukhametov, D. R.; Nikitin, A. P.

2017-01-01

The spectral and kinetic characteristics of pentaerythritol tetranitrate (PETN) containing nickel nanoparticles glow initiated by laser pulses was studied with high temporal resolution. It was shown that glow which is chemiluminescence arises as a result of chemical reaction initiation. We suggest that the glow is concerned on excited nitrogen dioxide NO2 luminescence. The reaction propagation leads to the explosion in the microsecond time range that is accompanied by thermal glow of the reaction products with temperature T=4300 K.

The Low-Temperature Vibrational Behavior of Pentaerythritol Tetranitrate

DTIC Science & Technology

2008-06-01

light is extracted from the vacuum ultraviolet storage ring in a 40- × 40-mrad solid angle. The collimated beam is delivered through a vacuum pipe ...a role in the stabilization of the D2 conformer. It is suspect that the presence of the shear planes stabilizes the D2 conformer at such extreme...findings in this report are not to be construed as an official Department of the Army position unless so designated by other authorized documents

Exploring the High-Pressure Behavior of PETN: A Combined Quantum Mechanical and Experimental Study

DTIC Science & Technology

2006-11-01

calculations to explore the hypothesized compression-induced polymorphic phase transition [Gruzdkov 2004]. The initial crystal in these Figure 4...Scuseria, G.E., and Chabalowski, C.F. 2004: An ab Initio Study of Solid Nitromethane, HMX , RDX , and CL20: Successes and Failures of DFT. J. Phys. Chem... RDX , HMX , HNIW, and PETN Crystals. J. Phys. Chem. B, 103, 6783. Trotter, J., 1963: Bond lengths and angles in Pentaerythritol Tetranitrate. Acta

New Outlook on the High-Pressure Behavior of Pentaerythritol Tetranitrate

DTIC Science & Technology

2007-09-01

energetic materials, such as Octahydro-1, 3, 5, 7-tetranitro- 1, 3, 5, 7-tetrazocine ( HMX ) and RDX , and this phenomenon is most likely caused by...H.; Smith, L. C. Studies on the Polymorphs of HMX . Los Alamos Technical Report No. LAMS-2652, 1962. 2. Halleck, P. M.; Wackerle, J. Dynamic...429, 827. 10. Sorescu, D. C.; Rice, B. M.; Thompson, D. L. Theoretical Studies of the Hydrostatic Compression of RDX , HMX , HNIW, and PETN Crystals

Polystyrene/Hyperbranched Polyester Blends and Reactive Polystyrene/Hyperbranched Polyester Blends

DTIC Science & Technology

1999-01-01

interfacial tension between the PE and polystyrene phases. This was brought about by the chemical interaction between the acidic anhydride groups in the...multiple 2,2 dimethylol propionic acid (C5H10O4) chain extenders or repeat units. 11 Core HO \\ HO’ /■ J OH V *OH Pentaerythritol Chain Extender...O 2,2 - Dimethylol propionic acid Figure 11. HBP Building Blocks. These materials were supplied in small quantities with little technical data. The

Structure-Based Insight into the Asymmetric Bioreduction of the C=C Double Bond of α,β-Unsaturated Nitroalkenes by Pentaerythritol Tetranitrate Reductase

PubMed Central

Toogood, Helen S.; Fryszkowska, Anna; Hare, Victoria; Fisher, Karl; Roujeinikova, Anna; Leys, David; Gardiner, John M.; Stephens, Gill M.; Scrutton, Nigel S.

2009-01-01

Biocatalytic reduction of α- or β-alkyl-β-arylnitroalkenes provides a convenient and efficient method to prepare chiral substituted nitroalkanes. Pentaerythritol tetranitrate reductase (PETN reductase) from Enterobacter cloacae st. PB2 catalyses the reduction of nitroolefins such as 1-nitrocyclohexene (1) with steady state and rapid reaction kinetics comparable to other old yellow enzyme homologues. Furthermore, it reduces 2-aryl-1-nitropropenes (4a-d) to their equivalent (S)-nitropropanes 9a-d. The enzyme shows a preference for the (Z)-isomer of substrates 4a-d, providing almost pure enantiomeric products 9a-d (ees up to > 99%) in quantitative yield, whereas the respective (E)-isomers are reduced with lower enantioselectivity (63-89% ee) and lower product yields. 1-Aryl-2-nitropropenes (5a, b) are also reduced efficiently, but the products (R)-10 have lower optical purities. The structure of the enzyme complex with 1-nitrocyclohexene (1) was determined by X-ray crystallography, revealing two substrate-binding modes, with only one compatible with hydride transfer. Models of nitropropenes 4 and 5 in the active site of PETN reductase predicted that the enantioselectivity of the reaction was dependent on the orientation of binding of the (E)- and (Z)-substrates. This work provides a structural basis for understanding the mechanism of asymmetric bioreduction of nitroalkenes by PETN reductase. PMID:20396603

Physical and monolayer film properties of potential fatty ester biolubricants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yao, Linxing; Hammond, Earl G; Wang, Tong

2014-04-03

The desire to replace petroleum-based lubricants with alternatives that are environmentally friendly and made from sustainable sources has encouraged the development of biolubricants based on vegetable oils. To be good lubricants, the materials should have low melting points, appropriate viscosity and oxidative stability. In this paper, we report the melting point and viscosity of oleate esters of ethylene glycol, 1,2-propanediol, 2,3-butanediol, and pentaerythritol as well as the decanoate esters of 2,3-butanediol and the 12-methyltetradecanoate esters of 1,2-propanediol. Polyol esters that have a free hydroxy group had lower melting points than the completely esterified polyols, but the completely esterified polyol estersmore » exhibited less change in viscosity with temperature than those having a free hydroxy group. 2, 3-Butanediol monooleate, which melted at -48.6°C shows promise as a biolubricant, but its viscosity index was estimated to be 100. Pentaerythritol oleate esters, with melting points below -10°C and viscosity indices in the range of 170–197, may be suitable candidates as biolubricants. The behavior of esters spread as a monomolecular film at air/water interface may provide insight into the way they behave when spread on metal or polar surfaces, so the pressure-area isotherms of 2,3-butanediol monoleate and selected esters are also reported.« less

Detonation waves in pentaerythritol tetranitrate

NASA Astrophysics Data System (ADS)

Tarver, Craig M.; Breithaupt, R. Don; Kury, John W.

1997-06-01

Fabry-Perot laser interferometry was used to obtain nanosecond time resolved particle velocity histories of the free surfaces of tantalum discs accelerated by detonating pentaerythritol tetranitrate (PETN) charges and of the interfaces between PETN detonation products and lithium fluoride crystals. The experimental records were compared to particle velocity histories calculated using very finely zoned meshes of the exact dimensions with the DYNA2D hydrodynamic code. The duration of the PETN detonation reaction zone was demonstrated to be less than the 5 ns initial resolution of the Fabry-Perot technique, because the experimental records were accurately calculated using an instantaneous chemical reaction, the Chapman-Jouguet (C-J) model of detonation, and the reaction product Jones-Wilkins-Lee (JWL) equation of state for PETN detonation products previously determined by supracompression (overdriven detonation) studies. Some of the PETN charges were pressed to densities approaching the crystal density and exhibited the phenomenon of superdetonation. An ignition and growth Zeldovich-von Neumann-Doring (ZND) reactive flow model was developed to explain these experimental records and the results of previous PETN shock initiation experiments on single crystals of PETN. Good agreement was obtained for the induction time delays preceding chemical reaction, the run distances at which the initial shock waves were overtaken by the detonation waves in the compressed PETN, and the measured particle velocity histories produced by the overdriven detonation waves before they could relax to steady state C-J velocity and pressure.

A Fast Liquid Chromatography Tandem Mass Spectrometric Analysis of PETN (Pentaerythritol Tetranitrate), RDX (3,5-Trinitro-1,3,5-triazacyclohexane) and HMX (Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) in Soil, Utilizing a Simple Ultrasonic-Assisted Extraction with Minimum Solvent.

PubMed

Anilanmert, Beril; Aydin, Muhammet; Apak, Resat; Avci, Gülfidan Yenel; Cengiz, Salih

2016-01-01

Direct analyses of explosives in soil using liquid chromatography tandem mass spectrometry (LC-MS/MS) methods are very limited in the literature and require complex procedures or relatively high amount of solvent. A simple and rapid method was developed for the determination of pentaerythritol tetranitrate (PETN), 3,5-trinitro-1,3,5-triazacyclohexane (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), which are among the explosives used in terrorist attacks. A one-step extraction method for 1.00 g soil with 2.00 mL acetonitrile, and a 8-min LC-MS/MS method was developed. The detection limits for PETN, RDX and HMX were 5.2, 8.5 and 3.4 ng/g and quantitation limits were 10.0, 24.5, 6.0 ng/g. The intermediate precisions and Horwitz Ratio's were between 4.10 - 13.26% and 0.24 - 0.98, in order. This method was applied to a model post-blast debris collected from an artificial explosion and real samples collected after a terrorist attack in Istanbul. The method is easy and fast and requires less solvent use than other methods.

System Data Model (SDM) Source Code

DTIC Science & Technology

2012-08-23

CROSS_COMPILE=/opt/gumstix/build_arm_nofpu/staging_dir/bin/arm-linux-uclibcgnueabi- 8 : CC=$(CROSS_COMPILE)gcc 9: CXX=$(CROSS_COMPILE)g++ 10 : AR...and flags to pass to it 6: LEX=flex 7: LEXFLAGS=-B 8 : 9: ## The parser generator to invoke and flags to pass to it 10 : YACC=bison 11: YACCFLAGS...5: # Point to default PetaLinux root directory 6: ifndef ROOTDIR 7: ROOTDIR=$(PETALINUX)/software/petalinux-dist 8 : endif 9: 10 : PATH:=$(PATH

[A light-cured acrylic adhesive for fixing resin retention devices to the wax pattern].

PubMed

Matsumura, H; Tanaka, T; Atsuta, M

1990-04-01

A light-cured acrylic adhesive for fixing resin retention devices to the wax pattern was prepared. The adhesive consisted of trimethylolpropane triacrylate, 2-ethylhexyl acrylate, benzoin methyl ether, p dimethylaminobenzaldehyde and p-methoxyphenol. The adhesive could be cured within 20 sec not only by an UV photo curing unit but by a visible-light source with a xenon lamp. The adhesive and retention beads burned out after about an hour in the electric furnace at 400 c. The metal specimens with retention devices were cast in Ag-Pd-Cu-Au alloy with the use of two types of retention beads adhesive. The light-cured adhesive was superior to the conventional one in handling and some other properties. This adhesive may be used to fabricate composite veneered prostheses with minimum errors in laboratory procedure.

Insensitive High Energy Propellants for Advanced Gun Concepts

DTIC Science & Technology

2001-10-01

tetranitrate pentaerythritol), RDX , HMX , r3- and 6- polymorphs of CL20, HNS (2,2’,4,4’,6,6’-hexanitrostilbene), methyl picrate, styphnic acid, NTO (3...cyclic nitramines RDX (hexahydro-l,3,5-trinitro-l,3,5-7-triazine) and HMX (1,3,5,7-tetranitro-l,3,5,7- tetraazacyclooctane) to address these goals...inclusion of energetic fillers, such as RDX and 3 CL20, while maintaining good physical properties and providing the option for reprocessing. TPEs

Synthesis and Characterization of Energetic Plasticizer AMDNNM

NASA Astrophysics Data System (ADS)

Schulze, Maxwell C.; Chavez, David E.

2016-04-01

The synthesis of room temperature liquid azidomethyl-dinitroxydimethyl-nitromethane (AMDNNM, 5) in 57% overall yield and its formulation with nitrocellulose (AMDNNM/NC) are described. The small-scale explosive sensitivity of neat AMDNNM was determined to be slightly more sensitive than PETN, whereas AMDNNM/NC is significantly less sensitive. Both neat AMDNNM and AMDNNM/NC have thermal stabilities similar to that of pentaerythritol tetranitrate (PETN). The explosive and chemical properties of this novel material make it a good candidate for an energetic plasticizer.

Detonation Reaction Zones in Condensed Explosives

NASA Astrophysics Data System (ADS)

Tarver, Craig M.

2006-07-01

Experimental measurements using nanosecond time resolved embedded gauges and laser interferometric techniques, combined with Non-Equilibrium Zeldovich - von Neumann - Doling (NEZND) theory and Ignition and Growth reactive flow hydrodynamic modeling, have revealed the average pressure/particle velocity states attained in reaction zones of self-sustaining detonation waves in several solid and liquid explosives. The time durations of these reaction zone processes are discussed for explosives based on pentaerythritol tetranitrate (PETN), nitromethane, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), triaminitrinitrobenzene(TATB) and trinitrotoluene (TNT).

PerSEUS: Ultra-Low-Power High Performance Computing for Plasma Simulations

NASA Astrophysics Data System (ADS)

Doxas, I.; Andreou, A.; Lyon, J.; Angelopoulos, V.; Lu, S.; Pritchett, P. L.

2017-12-01

Peta-op SupErcomputing Unconventional System (PerSEUS) aims to explore the use for High Performance Scientific Computing (HPC) of ultra-low-power mixed signal unconventional computational elements developed by Johns Hopkins University (JHU), and demonstrate that capability on both fluid and particle Plasma codes. We will describe the JHU Mixed-signal Unconventional Supercomputing Elements (MUSE), and report initial results for the Lyon-Fedder-Mobarry (LFM) global magnetospheric MHD code, and a UCLA general purpose relativistic Particle-In-Cell (PIC) code.

The oxygen-rich pentaerythritol modified multi-walled carbon nanotube as an efficient adsorbent for aqueous removal of alizarin yellow R and alizarin red S

NASA Astrophysics Data System (ADS)

Yang, Jia-Ying; Jiang, Xin-Yu; Jiao, Fei-Peng; Yu, Jin-Gang

2018-04-01

A contrastive work on the removal of two organic dyes, alizarin yellow R (AYR) and alizarin red S (ARS), was carried out by utilizing pentaerythritol modified multi-walled carbon nanotubes (ox-MWCNT-PER) as a highly efficient adsorbent. Various characterization methods such as scanning electron microscopy (SEM), thermogravimetric analysis (TGA), Fourier transform infrared (FTIR) spectroscopy, the Brunauer-Emmett-Teller (BET) analysis and X-ray photoelectron spectroscopy (XPS), were applied for revealing the physical and chemical properties of the as-prepared material. In addition, the adsorption kinetics, isotherms and thermodynamic parameters were also discussed. The results showed that the time required to achieve the adsorption equilibrium for both dyes was about 30 min, and the increase in temperature was not favorable to the adsorption process. It was worth noting that the adsorption capacity of ox-MWCNT-PER towards ARS dye was more significant than that towards AYR dye. And the maximum adsorption capacities for ARS and AYR were 257.73 mg g-1 and 45.39 mg g-1, respectively. The possible adsorption mechanism was also proposed, and the synergistic effects of the hydrogen bonding and the π-π electron stacking interactions between the adsorbents and adsorbates both contributed to the adsorption. It could be proposed that the ox-MWCNT-PER nanocomposite might have some positive effects in removing organic dyes from water treatment in the future.

Detonation waves in pentaerythritol tetranitrate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarver, C.M.; Breithaupt, R.D.; Kury, J.W.

1997-06-01

Fabry{endash}Perot laser interferometry was used to obtain nanosecond time resolved particle velocity histories of the free surfaces of tantalum discs accelerated by detonating pentaerythritol tetranitrate (PETN) charges and of the interfaces between PETN detonation products and lithium fluoride crystals. The experimental records were compared to particle velocity histories calculated using very finely zoned meshes of the exact dimensions with the DYNA2D hydrodynamic code. The duration of the PETN detonation reaction zone was demonstrated to be less than the 5 ns initial resolution of the Fabry{endash}Perot technique, because the experimental records were accurately calculated using an instantaneous chemical reaction, the Chapman{endash}Jouguetmore » (C-J) model of detonation, and the reaction product Jones{endash}Wilkins{endash}Lee (JWL) equation of state for PETN detonation products previously determined by supracompression (overdriven detonation) studies. Some of the PETN charges were pressed to densities approaching the crystal density and exhibited the phenomenon of superdetonation. An ignition and growth Zeldovich{endash}von Neumann{endash}Doring (ZND) reactive flow model was developed to explain these experimental records and the results of previous PETN shock initiation experiments on single crystals of PETN. Good agreement was obtained for the induction time delays preceding chemical reaction, the run distances at which the initial shock waves were overtaken by the detonation waves in the compressed PETN, and the measured particle velocity histories produced by the overdriven detonation waves before they could relax to steady state C-J velocity and pressure. {copyright} {ital 1997 American Institute of Physics.}« less

Laboratory and pilot-scale bioremediation of pentaerythritol tetranitrate (PETN) contaminated soil.

PubMed

Zhuang, Li; Gui, Lai; Gillham, Robert W; Landis, Richard C

2014-01-15

PETN (pentaerythritol tetranitrate), a munitions constituent, is commonly encountered in munitions-contaminated soils, and pose a serious threat to aquatic organisms. This study investigated anaerobic remediation of PETN-contaminated soil at a site near Denver Colorado. Both granular iron and organic carbon amendments were used in both laboratory and pilot-scale tests. The laboratory results showed that, with various organic carbon amendments, PETN at initial concentrations of between 4500 and 5000mg/kg was effectively removed within 84 days. In the field trial, after a test period of 446 days, PETN mass removal of up to 53,071mg/kg of PETN (80%) was achieved with an organic carbon amendment (DARAMEND) of 4% by weight. In previous laboratory studies, granular iron has shown to be highly effective in degrading PETN. However, for both the laboratory and pilot-scale tests, granular iron was proven to be ineffective. This was a consequence of passivation of the iron surfaces caused by the very high concentrations of nitrate in the contaminated soil. This study indicated that low concentration of organic carbon was a key factor limiting bioremediation of PETN in the contaminated soil. Furthermore, the addition of organic carbon amendments such as the DARAMEND materials or brewers grain, proved to be highly effective in stimulating the biodegradation of PETN and could provide the basis for full-scale remediation of PETN-contaminated sites. Copyright © 2013 Elsevier B.V. All rights reserved.

Effect of concentration of polyfunctional monomers on physical properties of acrylonitrile butadiene rubber under electron-beam irradiation

NASA Astrophysics Data System (ADS)

Yasin, Tariq; Ahmed, Shamshad; Ahmed, Munir; Yoshii, Fumio

2005-06-01

An investigation has been undertaken to find out the effect of concentration of different polyfunctional monomers (PFMs) on the physical properties of the acrylonitrile-butadiene rubber (NBR) crosslinked by electron beam (EB). The PFMs used were diethylene glycol dimethacrylate, trimethylol propane trimethacrylate and trimethylol propane triacrylate. The physical properties of EB-irradiated NBR sheets were evaluated by measuring the tensile strength, elongation percent at break, hardness and gel fraction. The results showed a remarkable increase in tensile strength, hardness and gel fraction as the concentration of PFMs was increased from 1 part per hundred (phr) to 5 phr in the NBR samples whereas elongation percent decreased in a steady manner. The improvement in physical properties of radiation crosslinked NBR in the presence of PFMs may be attributed to its increased crosslinking density as observed by the corresponding increase in gel content.

Radiation crosslinking of styrene-butadiene rubber containing waste tire rubber and polyfunctional monomers

NASA Astrophysics Data System (ADS)

Yasin, Tariq; Khan, Sara; Shafiq, Muhammad; Gill, Rohama

2015-01-01

The objective of this study was to investigate the influence of polyfunctional monomers (PFMs) and absorbed dose on the final characteristics of styrene-butadiene rubber (SBR) mixed with waste tire rubber (WTR). A series of SBR/WTR blends were prepared by varying the ratios of WTR in the presence of PFMs, namely trimethylolpropane trimethacrylate (TMPTMA) and trimethylolpropane triacrylate (TMPTA) and crosslinked using gamma rays. The physicochemical characteristics of the prepared blends were investigated. It was observed that tensile strength, hardness and gel content of the blends increased with absorbed dose while the blends containing TMPTA showed higher tensile strength, gel content and thermal stability as compared to the blends containing TMPTMA. Higher thermal stability was observed in the blends which were crosslinked by radiation as compared to the blends crosslinked by sulfur. These blends exhibited higher rate of swelling in organic solvents, whereas negligible swelling was observed in acidic and basic environment.

Electric conductivity of high explosives with carbon nanotubes

NASA Astrophysics Data System (ADS)

Rubtsov, I. A.; Pruuel, E. R.; Ten, K. A.; Kashkarov, A. O.; Kremenko, S. I.

2017-09-01

The paper presents a technique for introducing carbon nanotubes into high explosives (HEs). For a number of explosives (trinitrotoluene, pentaerythritol tetranitrate, benzotrifuroxan), it was possible to achieve the appearance of conductivity by adding a small amount (up to 1% by mass) of single-walled carbon nanotubes TUBALL COATE H2O (CNTs) produced by OCSiAl. Thus it is possible to reduce the sensitivity of explosives to static electricity by adding an insignificant part of conductive nanotubes. This will increase safety of HEs during production and application and will reduce the number of accidents.

Spectral-kinetic characteristics of luminescence of pentaerythritol tetranitrate with inclusions of iron nanoparticles upon explosion induced by laser pulses

NASA Astrophysics Data System (ADS)

Aduev, B. P.; Nurmukhametov, D. R.; Belokurov, G. M.; Nelyubina, N. V.; Gudilin, A. V.

2017-03-01

Spectral-kinetic characteristics of luminescence of tetranitropentaeritrite with inclusions of iron nanoparticles upon an explosion induced by laser pulses are measured with high temporal resolution. It is shown that the luminescence occurring during exposure to the laser pulse is a result of initiating a chemical reaction in tetranitropentaeritrite and is chemiluminescence. The glow is presumably associated with the excited nitrogen dioxide, NO2, which is formed by the rupture of O-NO2 bond in the tetranitropentaeritrite molecule.

The Effect of Hydrogen Bonding in Enhancing the Ionic Affinities of Immobilized Monoprotic Phosphate Ligands

DOE PAGES

Alexandratos, Spiro D.; Zhu, Xiaoping

2017-08-18

Environmental remediation requires ion-selective polymers that operate under a wide range of solution conditions. In one example, removal of trivalent and divalent metal ions from waste streams resulting from mining operations before they enter the environment requires treatment at acidic pH. The monoethyl ester phosphate ligands developed in this report operate from acidic solutions. They have been prepared on polystyrene-bound ethylene glycol, glycerol, and pentaerythritol, and it is found that intra-ligand hydrogen bonding affects their metal ion affinities. The affinity for a set of trivalent (Fe(III), Al(III), La(III), and Lu(III)) and divalent (Pb(II), Cd(II), Cu(II), and Zn(II)) ions is greatermore » than that of corresponding neutral diethyl esters and phosphonic acid. In an earlier study, hydrogen bonding was found important in determining the metal ion affinities of immobilized phosphorylated polyol diethyl ester coordinating ligands; their Fourier transform infrared (FTIR) band shifts indicated that the basicity of the phosphoryl oxygen increased by hydrogen bonding to auxiliary –OH groups on the neighboring polyol. The same mechanism is operative with the monoprotic resins along with hydrogen bonding to the P–OH acid site. This is reflected in the FTIR spectra: the neutral phosphate diethyl ester resins have the P=O band at 1265 cm -1 while the monoethyl ester resins have the band shifted to 1230 cm -1; hydrogen bonding is further indicated by the broadness of this region down to 900 cm -1. Of the polymers studied, monoprotic pentaerythritol has the highest metal ion affinities.« less

The Effect of Hydrogen Bonding in Enhancing the Ionic Affinities of Immobilized Monoprotic Phosphate Ligands

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alexandratos, Spiro D.; Zhu, Xiaoping

Environmental remediation requires ion-selective polymers that operate under a wide range of solution conditions. In one example, removal of trivalent and divalent metal ions from waste streams resulting from mining operations before they enter the environment requires treatment at acidic pH. The monoethyl ester phosphate ligands developed in this report operate from acidic solutions. They have been prepared on polystyrene-bound ethylene glycol, glycerol, and pentaerythritol, and it is found that intra-ligand hydrogen bonding affects their metal ion affinities. The affinity for a set of trivalent (Fe(III), Al(III), La(III), and Lu(III)) and divalent (Pb(II), Cd(II), Cu(II), and Zn(II)) ions is greatermore » than that of corresponding neutral diethyl esters and phosphonic acid. In an earlier study, hydrogen bonding was found important in determining the metal ion affinities of immobilized phosphorylated polyol diethyl ester coordinating ligands; their Fourier transform infrared (FTIR) band shifts indicated that the basicity of the phosphoryl oxygen increased by hydrogen bonding to auxiliary –OH groups on the neighboring polyol. The same mechanism is operative with the monoprotic resins along with hydrogen bonding to the P–OH acid site. This is reflected in the FTIR spectra: the neutral phosphate diethyl ester resins have the P=O band at 1265 cm -1 while the monoethyl ester resins have the band shifted to 1230 cm -1; hydrogen bonding is further indicated by the broadness of this region down to 900 cm -1. Of the polymers studied, monoprotic pentaerythritol has the highest metal ion affinities.« less

Boron doped diamond synthesized from detonation nanodiamond in a C-O-H fluid at high pressure and high temperature

NASA Astrophysics Data System (ADS)

Shakhov, Fedor M.; Abyzov, Andrey M.; Takai, Kazuyuki

2017-12-01

Boron doped diamond (BDD) was synthesized under high pressure and high temperature (HPHT) of 7 GPa, 1230 °C in a short time of 10 s from a powder mixtures of detonation nanodiamond (DND), pentaerythritol C5H8(OH)4 and amorphous boron. SEM, TEM, XRD, XPS, FTIR and Raman spectroscopy indicated that BDD nano- and micro-crystals have formed by consolidation of DND particles (4 nm in size). XRD showed the enlargement of crystallites size to 6-80 nm and the increase in diamond lattice parameter by 0.02-0.07% without appearance of any microstrains. Raman spectroscopy was used to estimate the content of boron atoms embedded in the diamond lattice. It was found that the Raman diamond peak shifts significantly from 1332 cm-1 to 1290 cm-1 without appearance of any non-diamond carbon. The correlation between Raman peak position, its width, and boron content in diamond is proposed. Hydrogenated diamond carbon in significant amount was detected by IR spectroscopy and XPS. Due to the doping with boron content of about 0.1 at%, the electrical conductivity of the diamond achieved approximately 0.2 Ω-1 cm-1. Reaction mechanism of diamond growth (models of recrystallization and oriented attachment) is discussed, including the initial stages of pentaerythritol pyrolysis and thermal desorption of functional groups from the surface of DND particles with the generation of supercritical fluid of low-molecular substances (H2O, CH4, CO, CO2, etc.), as well as byproducts formation (B2O3, B4C).

Designing for Peta-Scale in the LSST Database

NASA Astrophysics Data System (ADS)

Kantor, J.; Axelrod, T.; Becla, J.; Cook, K.; Nikolaev, S.; Gray, J.; Plante, R.; Nieto-Santisteban, M.; Szalay, A.; Thakar, A.

2007-10-01

The Large Synoptic Survey Telescope (LSST), a proposed ground-based 8.4 m telescope with a 10 deg^2 field of view, will generate 15 TB of raw images every observing night. When calibration and processed data are added, the image archive, catalogs, and meta-data will grow 15 PB yr^{-1} on average. The LSST Data Management System (DMS) must capture, process, store, index, replicate, and provide open access to this data. Alerts must be triggered within 30 s of data acquisition. To do this in real-time at these data volumes will require advances in data management, database, and file system techniques. This paper describes the design of the LSST DMS and emphasizes features for peta-scale data. The LSST DMS will employ a combination of distributed database and file systems, with schema, partitioning, and indexing oriented for parallel operations. Image files are stored in a distributed file system with references to, and meta-data from, each file stored in the databases. The schema design supports pipeline processing, rapid ingest, and efficient query. Vertical partitioning reduces disk input/output requirements, horizontal partitioning allows parallel data access using arrays of servers and disks. Indexing is extensive, utilizing both conventional RAM-resident indexes and column-narrow, row-deep tag tables/covering indices that are extracted from tables that contain many more attributes. The DMS Data Access Framework is encapsulated in a middleware framework to provide a uniform service interface to all framework capabilities. This framework will provide the automated work-flow, replication, and data analysis capabilities necessary to make data processing and data quality analysis feasible at this scale.

Informed consent: cultural and religious issues associated with the use of allogeneic and xenogeneic mesh products.

PubMed

Jenkins, Eric D; Yip, Michael; Melman, Lora; Frisella, Margaret M; Matthews, Brent D

2010-04-01

Our aim was to investigate the views of major religions and cultural groups regarding the use of allogeneic and xenogeneic mesh for soft tissue repair. We contacted representatives from Judaism, Islam, Buddhism, Hinduism, Scientology, and Christianity (Baptists, Methodists, Seventh-Day Adventists, Catholics, Lutherans, Church of Jesus Christ of Latter-Day Saints, Evangelical, and Jehovah's Witnesses). We also contacted American Vegan and People for the Ethical Treatment of Animals (PETA). Standardized questionnaires were distributed to the religious and cultural authorities. Questions solicited views on the consumption of beef and pork products and the acceptability of human-, bovine-, or porcine-derived acellular grafts. Dietary restrictions among Jews and Muslims do not translate to tissue implantation restriction. Approximately 50% of Seventh-day Adventists and 40% of Buddhists practice vegetarianism, which may translate into a refusal of the use of xenogeneic tissue. Some Hindus categorically prohibit the use of human tissue and animal products; others allow the donation and receipt of human organs and tissues. PETA is opposed to all uses of animals, but not to human acellular grafts or organ transplantation. Some vegans prefer allogeneic to xenogeneic tissue. Allogeneic and xenogeneic acellular grafts are acceptable among Scientologists, Baptists, Lutherans, Evangelicals, and Catholics. Methodists, Jehovah's Witnesses, and The Church of Jesus Christ of Latter-Day Saints leave the decision up to the individual. Knowledge of religious and cultural preferences regarding biologic mesh assists the surgeon in obtaining a culturally sensitive informed consent for procedures involving acellular allogeneic or xenogeneic grafts. Copyright (c) 2010 American College of Surgeons. Published by Elsevier Inc. All rights reserved.

Detonating apparatus

DOEpatents

Johnston, Lawrence H.

1976-01-01

1. Apparatus for detonation of high explosive in uniform timing comprising in combination, an outer case, spark gap electrodes insulatedly supported in spaced relationship within said case to form a spark gap, high explosive of the class consisting of pentaerythritol tetranitrate and trimethylene trinitramine substantially free from material sensitive to detonation by impact compressed in surrounding relation to said electrodes including said spark gap under a pressure from about 100 psi to about 500 psi, said spark gap with said compressed explosive therein requiring at least 1000 volts for sparking, and means for impressing at least 1000 volts on said spark gap.

Single-Step Fabrication of Computationally Designed Microneedles by Continuous Liquid Interface Production

PubMed Central

Johnson, Ashley R.; Caudill, Cassie L.; Tumbleston, John R.; Bloomquist, Cameron J.; Moga, Katherine A.; Ermoshkin, Alexander; Shirvanyants, David; Mecham, Sue J.; Luft, J. Christopher; DeSimone, Joseph M.

2016-01-01

Microneedles, arrays of micron-sized needles that painlessly puncture the skin, enable transdermal delivery of medications that are difficult to deliver using more traditional routes. Many important design parameters, such as microneedle size, shape, spacing, and composition, are known to influence efficacy, but are notoriously difficult to alter due to the complex nature of microfabrication techniques. Herein, we utilize a novel additive manufacturing (“3D printing”) technique called Continuous Liquid Interface Production (CLIP) to rapidly prototype sharp microneedles with tuneable geometries (size, shape, aspect ratio, spacing). This technology allows for mold-independent, one-step manufacturing of microneedle arrays of virtually any design in less than 10 minutes per patch. Square pyramidal CLIP microneedles composed of trimethylolpropane triacrylate, polyacrylic acid and photopolymerizable derivatives of polyethylene glycol and polycaprolactone were fabricated to demonstrate the range of materials that can be utilized within this platform for encapsulating and controlling the release of therapeutics. These CLIP microneedles effectively pierced murine skin ex vivo and released the fluorescent drug surrogate rhodamine. PMID:27607247

Diels-Alder Trapping of Photochemically Generated o-Quinodimethane Intermediates: An Alternative Route to Photocured Polymer Film Development

NASA Technical Reports Server (NTRS)

Tyson, Daniel S.; Ilhan, Faysal; Meador, Mary Ann B.; Smith, Dee Dee; Scheiman, Daniel A.; Meador, Michael A.

2004-01-01

Photolysis of o-methylphenyl ketones generates bis-o-quinodimethane intermediates that can be trapped in situ by dienophiles through Diels-Alder cycloadditions. This well-known photochemical process is applied to a series of six new photoreactive monomers containing bis-(o-methylphenyl ketone) functionalities combined with diacrylate and triacrylate ester monomers for the development of acrylic ester copolymer blends. Irradiation of cyclohexanone solutions of the bis-(o-methylphenyl ketone)s and acrylate esters produce thin polymer films. Solid state 13C NMR data indicated 47- 100% reaction of the bis-(o-methylphenyl ketone)s, depending on experimental conditions, to yield the desired products. DSC and TGA analyses were performed to determine the glass transition temperature, T,, and onset of decomposition, Td, of the resulting polymer films. A statistical Design of Experiments approach was used to obtain a systematic understanding of the effects of experimental variables on the extent of polymerization and the final polymer properties.

Characteristics and self-cleaning effect of the transparent super-hydrophobic film having nanofibers array structures

NASA Astrophysics Data System (ADS)

Lee, Kyungjun; Lyu, Sungnam; Lee, Sangmin; Kim, Youn Sang; Hwang, Woonbong

2010-09-01

Transparent super-hydrophobic films were fabricated using the PDMS method and silane process, based on anodization in phosphoric acid. Contact angle tests were performed to determine the contact angle of each film according to the anodizing time. Transmittance tests also were performed to obtain the transparency of each TPT (trimethylolpropane propoxylate triacrylate) replica film according to the anodizing time. The contact angle was determined by studying the drop shape, and the transmittance was measured using a UV-spectrometer. The contact angle increases with increasing anodizing time, because increasing pillar length can trap more air between the TPT replica film and a drop of water. The transmittance falls with increasing anodizing time because the increasing pillar length causes a scattering effect. This study shows that the pillar length and transparency are inversely proportional. The TPT replica film having nanofibers array structures was better than other films in aspect of self-cleaning by doing quantitative experimentation.

Facile approach to the fabrication of a micropattern possessing nanoscale substructure.

PubMed

Ji, Qiang; Jiang, Xuesong; Yin, Jie

2007-12-04

On the basis of the combined technologies of photolithography and reaction-induced phase separation (RIPS), a facile approach has been successfully developed for the fabrication of a micropattern possessing nanoscale substructure on the thin film surface. This approach involves three steps. In the first step, a thin film was prepared by spin coating from a solution of a commercial random copolymer, polystyrene-r-poly(methyl methacrylate) (PS-r-PMMA) and a commercial crosslinker, trimethylolpropane triacrylate (TMPTA). In the second step, photolithograph was performed with the thin film using a 250 W high-pressure mercury lamp to produce the micropattern. Finally, the resulting micropattern was annealed at 200 degrees C for a certain time, and reaction-induced phase separation occurred. After soaking in chloroform for 4 h, nanoscale substructure was obtained. The whole processes were traced by atomic force microscopy (AFM), X-ray photoelectron spectrometry (XPS), and Fourier transform infrared (FTIR) spectroscopy, and the results supported the proposed structure.

Understanding the hydrogen transfer mechanism for the biodegradation of 2,4,6-trinitrotoluene catalyzed by pentaerythritol tetranitrate reductase: molecular dynamics simulations.

PubMed

Yang, Zhilin; Chen, Junxian; Zhou, Yang; Huang, Hui; Xu, Dingguo; Zhang, Chaoyang

2018-05-03

The explosive 2,4,6-trinitrotoluene (TNT) is a highly toxic pollutant. Biodegradation is inevitably one of the most cost-effective and enviromentally friendly means of removing TNT pollution. However, the aromatic derivatives from the reduction of nitro groups by several classic enzymes are still toxic. Besides the reduction of nitro groups, pentaerythritol tetranitrate reductase (PETNR) offers a potential route to ring fission and complete degradation of TNT through the pathway of the Meisenheimer complex. This work is devoted to deeply understand the essence of the Meisenheimer pathway and mainly focus on the crucial hydrogen-transfer reaction by means of molecular dynamics (MD) simulations. We obtain three valuable findings. Firstly, the parallel π-π stacking between TNT and the flavin mononucleotide (FMN) cofactor is a precondition. The key residue controlling this conformation is His181. Although His184 does not interact with TNT, the mutation from His184 to Asn184 would abolish the π-π structure. Secondly, the data of the empirical valence bond (EVB) show that the Meisenheimer pathway is predominant because its activation barrier is 6.7 kcal mol-1 far less than that of nitro reduction (26.6 kcal mol-1). Finally, based on the results of thermodynamic integration (TI), the type of transferred hydrogen is also ensured, that is, the H anion (H-) for the Meisenheimer complex and the H radical (H˙) for nitro reduction. Our findings provide an exhaustive understanding for the first hydrogen transfer reaction that has a decisive effect on two competing pathways, and help in searching for and designing new enzymes that can effectively degrade TNT.

Kinetic parameters and nitrate, nitrite changes in bioremediation of Toxic Pentaerythritol Tetranitrate (PETN) contaminated soil

PubMed Central

Sadani, Mohsen; Karami, Mohammad Amin; Teimouri, Fahimeh; Amin, Mohammad Mehdi; Moosavi, Seyed Mahdi; Dehdashti, Bahare

2017-01-01

Background Cleanup of areas contaminated by explosives is a public health concern. Some explosives can be carcinogenic in humans. Pentaerythritol Tetranitrate (PETN), a powerful explosive with very low water solubility, can be easily transported to ground waters. Objective This study was conducted to determine the removal efficiencies of PETN from soil by bioremediation, and obtain kinetic parameters of biological process. Methods This experimental study was conducted at the Environmental Health Engineering Lab (Isfahan University of Medical Sciences, Isfahan, Iran) in 2015–2016. In the present work, bioremediation of the explosive-polluted soils by PETN in anaerobic-aerobic landfarming method was performed. The influence of seeding and biosurfactant addition on bioremediation was also evaluated. The data were analyzed using Microsoft Excel software. Results The results show that, as the initial concentration of PETN increased, the lag phase was increased and the specific growth rate was increased up to 0.1/day in concentration of 50 mg/kg, and then it was decreased to 0.04/day. Subsequent decreases in specific growth rate can cause substrate inhibition. Seeding causes decrease in lag phase significantly. Biosurfactant addition had little to no impact on the length of lag phase, but biosurfactant plus seeding can increase the growth rate to 0.2/day, however, inhibitory effect of the initial concentration was started in very high concentration of PETN (150 mg/kg). Conclusion Biosurfactant addition and seeding together have an impressive effect on biodegradation of PETN, furthermore seeding can enhance active microbial consortium and biosurfactant can improve the poor aqueous solubility of PETN, therefore making the substrate more accessible. PMID:29238507

From the history of physics (Scientific session of the General Meeting of the Physical Sciences Division of the Russian Academy of Sciences, 17 December 2012)

NASA Astrophysics Data System (ADS)

2013-05-01

A scientific session of the General Meeting of the Physical Sciences Division of the Russian Academy of Sciences (RAS) was held in the conference hall of the Lebedev Physical Institute, RAS on 17 December 2012.The following reports were put on the session's agenda posted on the website http://www.gpad.ac.ru of the RAS Physical Sciences Division: (1) Dianov E M (Fiber Optics Research Center, RAS, Moscow) "On the threshold of a peta era"; (2) Zabrodskii A G (Ioffe Physical Technical Institute, RAS, St. Petersburg) "Scientists' contribution to the great victory in WWII using the example of the Leningrad (now A F Ioffe) Physical Technical Institute"; (3) Ilkaev R I (Russian Federal Nuclear Center --- All-Russian Research Institute of Experimental Physics, Sarov) "Major stages of the Soviet Atomic Project"; (4) Cherepashchuk A M (Sternberg State Astronomical Institute of Lomonosov Moscow State University, Moscow) "History of the Astronomy history ". Papers written on the basis of the reports are published below. • On the Threshold of Peta-era, E M Dianov Physics-Uspekhi, 2013, Volume 56, Number 5, Pages 486-492 • Scientists' contribution to the Great Victory in WWII on the example of the Leningrad (now A F Ioffe) Physical Technical Institute, A G Zabrodskii Physics-Uspekhi, 2013, Volume 56, Number 5, Pages 493-502 • Major stages of the Atomic Project, R I Ilkaev Physics-Uspekhi, 2013, Volume 56, Number 5, Pages 502-509 • History of the Universe History, A M Cherepashchuk Physics-Uspekhi, 2013, Volume 56, Number 5, Pages 509-530

Nonlinear electromagnetic interactions in energetic materials

DOE PAGES

Wood, Mitchell Anthony; Dalvit, Diego Alejandro; Moore, David Steven

2016-01-12

We study the scattering of electromagnetic waves in anisotropic energetic materials. Nonlinear light-matter interactions in molecular crystals result in frequency-conversion and polarization changes. Applied electromagnetic fields of moderate intensity can induce these nonlinear effects without triggering chemical decomposition, offering a mechanism for the nonionizing identification of explosives. We use molecular-dynamics simulations to compute such two-dimensional THz spectra for planar slabs made of pentaerythritol tetranitrate and ammonium nitrate. Finally, we discuss third-harmonic generation and polarization-conversion processes in such materials. These observed far-field spectral features of the reflected or transmitted light may serve as an alternative tool for standoff explosive detection.

Synthesis of 2,4,8,10-tetroxaspiro5,5undecane

NASA Technical Reports Server (NTRS)

Poshkus, A. C. (Inventor)

1985-01-01

Pentaerythritol is converted to its diformal, 2,4,8,10-tetroxaspirol5.5undecane, by heating it to a temperature within the range of about 110 to 150 C, for a period of up to 10 minutes, in the presence of a slight excess of paraformaldehyde and of a catalytic quantity of an acid catalyst such as sulfuric acid. The reaction may be carried out in two steps, by forming first the monoformal, then the diformal. In any case, total reaction time is about 10 minutes, and yield of diformal are greater than 90%. Previous processes require hours or days, and often, tedious operating procedures.

Experimental study of auxetic behavior of cellular structure

NASA Astrophysics Data System (ADS)

Chentsov, A. V.; Lisovenko, D. S.

2018-04-01

The uniaxial tension of two-dimensional auxetic cellular constructions is studied experimentally. Samples were made of nonauxetic polyethylene terephthalate (PET-A amorphous) and subjected to monotonous uniaxial tension until the last moment when they still remained plane. As a result of the experimental data analysis, comparison of the mechanical properties is given for a faultless sample and constructions in which one horizontal or vertical element in the central area of the sample was removed. It is shown that the lack of one horizontal element of the construction has little influence on the auxetic properties of these constructions unlike the structures with one vertical element being absent.

Endoplasmic reticulum-Golgi intermediate compartment protein 3 knockdown suppresses lung cancer through endoplasmic reticulum stress-induced autophagy.

PubMed

Hong, Seong-Ho; Chang, Seung-Hee; Cho, Kyung-Cho; Kim, Sanghwa; Park, Sungjin; Lee, Ah Young; Jiang, Hu-Lin; Kim, Hyeon-Jeong; Lee, Somin; Yu, Kyeong-Nam; Seo, Hwi Won; Chae, Chanhee; Kim, Kwang Pyo; Park, Jongsun; Cho, Myung-Haing

2016-10-04

Trafficking from the endoplasmic reticulum (ER) to the Golgi apparatus is elevated in cancer cells. Therefore, proteins of the ER-Golgi intermediate compartment (ERGIC) attract significant attention as targets for cancer treatment. Enhanced cancer cell growth and epithelial-mesenchymal transition by ERGICs correlates with poor-prognosis of lung cancer. This prompted us to assess whether knockdown of ERGIC3 may decrease lung cancer growth. To test the hypothesis, the effects of ERGIC3 short hairpin RNA (shERGIC3) on ER stress-induced cell death and lung tumorigenesis were investigated both in vitro and in vivo. Knockdown of ERGIC3 led to ER stress-induced autophagic cell death and suppression of proliferation in the A549 human lung cancer cell-line. Moreover, non-invasive aerosol-delivery of shERGIC3 using the biocompatible carrier glycerol propoxylate triacrylate and spermine (GPT-SPE) inhibited lung tumorigenesis in the K-rasLA1 murine model of lung cancer. Our data suggest that suppression of ERGIC3 could provide a framework for the development of effective lung cancer therapies.

Rheological properties of styrene-butadiene rubber filled with electron beam modified surface treated dual phase fillers

NASA Astrophysics Data System (ADS)

Shanmugharaj, A. M.; Bhowmick, Anil K.

2004-01-01

The rheological properties of styrene-butadiene rubber (SBR) loaded with dual phase filler were measured using Monsanto Processability Tester (MPT) at three different temperatures (100°C, 110°C and 130°C) and four different shear rates (61.3, 306.3, 613, and 1004.5 s -1). The effect of electron beam modification of dual phase filler in absence and presence of trimethylol propane triacrylate (TMPTA) or triethoxysilylpropyltetrasulphide (Si-69) on melt flow properties of SBR was also studied. The viscosity of all the systems decreases with shear rate indicating their pseudoplastic or shear thinning nature. The higher shear viscosity for the SBR loaded with the electron beam modified filler is explained in terms of variation in structure of the filler upon electron beam irradiation. Die swell of the modified filler loaded SBR is slightly higher than that of the unmodified filler loaded rubber, which is explained by calculating normal stress difference for the systems. Activation energy of the modified filler loaded SBR systems is also slightly higher than that of the control filler loaded SBR system.

The effect of phase change materials on the frontal polymerization of a triacrylate

NASA Astrophysics Data System (ADS)

Viner, Veronika G.; Pojman, John A.; Golovaty, Dmitry

2010-06-01

The production of smoke and fumes is a major obstacle to the practical use of thermal frontal polymerization. The front temperature and the amount of smoking can be reduced by adding inert fillers, such as clay and silica, to the reactive mixture. Here we investigate the possibility of incorporating inert materials that melt (so-called phase change materials) to the mixture. By performing both experiments and mathematical modeling, we demonstrate that, in addition to the standard parameters of frontal polymerization, the front temperature and velocity depend on the melting point and heat of fusion of the phase change material. We use the method of matched asymptotic expansions to develop an explicit expression for the velocity of the reaction front. The expression demonstrates that the behavior of the front is determined by the difference between the reaction temperature and the melting temperature, with the front being slower and cooler if melting occurs farther ahead of the reaction front. The theoretical trends are hard to confirm directly because different characteristics of the phase change material cannot be varied separately.

Initiation of insensitive explosives by laser energy

NASA Technical Reports Server (NTRS)

Menichelli, V. J.; Yang, L. C.

1972-01-01

Instantaneous longitudinal detonations were observed in confined columns of pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), and tetryl when these materials were pulsed with light energy from a focused Q-switch ruby laser. The laser energy ranged from 0.5 to 4.2 J with a pulse width of 25 ns. Enhancement of the ignition mechanism is hypothesized when a 100-nm (1000-A) thick aluminum film is vacuum-deposited on the explosive side of the window. Upon irradiation from the laser, a shock is generated at the aluminum explosive interface. Steady state detonations can be reached in less than 0.5 microseconds with less than 10% variation in detonation velocity for PETN and RDX.

Quarks and the cosmos.

PubMed

Turner, Michael S

2007-01-05

Cosmology is in the midst of a period of revolutionary discovery, propelled by bold ideas from particle physics and by technological advances from gigapixel charge-coupled device cameras to peta-scale computing. The basic features of the universe have now been determined: It is 13.7 billion years old, spatially flat, and expanding at an accelerating rate; it is composed of atoms (4%), exotic dark matter (20%), and dark energy (76%); and there is evidence that galaxies and other structures were seeded by quantum fluctuations. Although we know much about the universe, we understand far less. Poised to dramatically advance our understanding of both the universe and the laws that govern it, cosmology is on the verge of a golden age.

Defect states at organic-inorganic interfaces: Insight from first principles calculations for pentaerythritol tetranitrate on MgO surface

NASA Astrophysics Data System (ADS)

Tsyshevsky, Roman V.; Rashkeev, Sergey N.; Kuklja, Maija M.

2015-07-01

Light-responsive organic-inorganic interfaces offer experimental opportunities that are otherwise difficult to achieve. Since laser light can be manipulated very precisely, it becomes possible to engineer selective, predictive, and highly controlled interface properties. Photochemistry of organic-inorganic energetic interfaces is a rapidly emerging research field in which energy absorption and interface stability mechanisms have yet to be established. To explore the interaction of the laser irradiation with molecular materials, we performed first principle calculations of a prototype organic-inorganic interface between a nitroester (pentaerythritol tetranitrate, PETN, C5H8N4O12) and a magnesium oxide (MgO) surface. We found that the light absorption is defined by the band alignment between interface components and interfacial charge transfer coupled with electronic states in the band gap, generated by oxide surface defects. Hence the choice of an oxide substrate and its morphology makes the optical absorption tunable and governs both the energy accumulation and energy release at the interface. The obtained results offer a possible consistent interpretation of experiments on selective laser initiation of energetic materials, which reported that the presence of metal oxide additives triggered the photoinitiation by excitation energy much lower than the band gap. We suggest that PETN photodecomposition is catalyzed by oxygen vacancies (F0 centers) at the MgO surface. Our conclusions predict ways for a complete separation of thermo- and photo-stimulated interface chemistry of molecular materials, which is imperative for highly controllable fast decomposition and was not attainable before. The methodology described here can be applied to any type of molecular material/wide band gap dielectric interfaces. It provides a solid basis for novel design and targeted improvements of organic-inorganic interfaces with desired properties that promise to enable vastly new concepts of energy storage and conversion, photocatalysis, and molecular electronics.

A sub-millimeter resolution detector module for small-animal PET applications

NASA Astrophysics Data System (ADS)

Sacco, I.; Dohle, R.; Fischer, P.; Gola, A.; Piemonte, C.; Ritzert, M.

2017-01-01

We present a gamma detection module optimized for very high resolution PET applications, able to resolve arrays of scintillating crystals with sub-millimeter pitch. The detector is composed of a single ceramic substrate (LTCC): it hosts four flip-chip mounted PETA5 ASICs on the bottom side and an array of SiPM sensors on the top surface, fabricated in HD-RGB technology by FBK. Each chip has 36 channels, for a maximum of 144 readout channels on a sensitive area of about 32 mm × 32 mm. The module is MR-compatible. The thermal decoupling of the readout electronics from the photon sensors is obtained with an efficient internal liquid channel, integrated within the ceramic substrate. Two modules have been designed, based on different SiPM topologies: • Light spreader-based: an array of 12 × 12 SiPMs, with an overall pitch of 2.5 mm, is coupled with a scintillators array using a 1 mm thick glass plate. The light from one crystal is spread over a group of SiPMs, which are read out in parallel using PETA5 internal neighbor logic. • Interpolating SiPM-based: ISiPMs are intrinsic position-sensitive sensors. The photon diodes in the array are connected to one of the four available outputs so that the center of gravity of any bunch of detected photons can be reconstructed using a proper weight function of the read out amplitudes. An array of ISiPMs, each 7.5 mm× 5 mm sized, is directly coupled with the scintillating crystals. Both modules can clearly resolve LYSO arrays with a pitch of only 0.833 mm. The detector can be adjusted for clinical PET, where it has already shown ToF resolution of about 230 ps CRT at FWHM. The module designs, their features and results are described.

Mapping permafrost change hot-spots with Landsat time-series

NASA Astrophysics Data System (ADS)

Grosse, G.; Nitze, I.

2016-12-01

Recent and projected future climate warming strongly affects permafrost stability over large parts of the terrestrial Arctic with local, regional and global scale consequences. The monitoring and quantification of permafrost and associated land surface changes in these areas is crucial for the analysis of hydrological and biogeochemical cycles as well as vegetation and ecosystem dynamics. However, detailed knowledge of the spatial distribution and the temporal dynamics of these processes is scarce and likely key locations of permafrost landscape dynamics may remain unnoticed. As part of the ERC funded PETA-CARB and ESA GlobPermafrost projects, we developed an automated processing chain based on data from the entire Landsat archive (excluding MSS) for the detection of permafrost change related processes and hotspots. The automated method enables us to analyze thousands of Landsat scenes, which allows for a multi-scaled spatio-temporal analysis at 30 meter spatial resolution. All necessary processing steps are carried out automatically with minimal user interaction, including data extraction, masking, reprojection, subsetting, data stacking, and calculation of multi-spectral indices. These indices, e.g. Landsat Tasseled Cap and NDVI among others, are used as proxies for land surface conditions, such as vegetation status, moisture or albedo. Finally, a robust trend analysis is applied to each multi-spectral index and each pixel over the entire observation period of up to 30 years from 1985 to 2015, depending on data availability. Large transects of around 2 million km² across different permafrost types in Siberia and North America have been processed. Permafrost related or influencing landscape dynamics were detected within the trend analysis, including thermokarst lake dynamics, fires, thaw slumps, and coastal dynamics. The produced datasets will be distributed to the community as part of the ERC PETA-CARB and ESA GlobPermafrost projects. Users are encouraged to provide feedback and ground truth data for a continuous improvement of our methodology and datasets, which will lead to a better understanding of the spatial and temporal distribution of changes within the vulnerable permafrost zone.

Size and habit evolution of PETN crystals - a lattice Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zepeda-Ruiz, L A; Maiti, A; Gee, R

2006-02-28

Starting from an accurate inter-atomic potential we develop a simple scheme of generating an ''on-lattice'' molecular potential of short range, which is then incorporated into a lattice Monte Carlo code for simulating size and shape evolution of nanocrystallites. As a specific example, we test such a procedure on the morphological evolution of a molecular crystal of interest to us, e.g., Pentaerythritol Tetranitrate, or PETN, and obtain realistic facetted structures in excellent agreement with experimental morphologies. We investigate several interesting effects including, the evolution of the initial shape of a ''seed'' to an equilibrium configuration, and the variation of growth morphologymore » as a function of the rate of particle addition relative to diffusion.« less

Portable sensors for drug and explosive detection

NASA Astrophysics Data System (ADS)

Leginus, Joseph M.

1994-03-01

Westinghouse Electric is developing portable, hand-held sensors capable of detecting numerous drugs of abuse (cocaine, heroin, amphetamines) and explosives (trinitrotoluene, pentaerythritol tetranitrate, nitroglycerin). The easy-to-use system consists of a reusable electronics module and disposable probes. The sensor illuminates and detects light transmitted through optical cells of the probe during an antibody-based latex agglutination reaction. Each probe contains all the necessary reagents to carry out a test in a single step. The probe has the ability to lift minute quantities of samples from a variety of surfaces and deliver the sample to a reaction region within the device. The sensor yields a qualitative answer in 30 to 45 seconds and is able to detect illicit substances at nanogram levels.

A sensitive, handheld vapor sensor based on microcantilevers

NASA Astrophysics Data System (ADS)

Pinnaduwage, L. A.; Hedden, D. L.; Gehl, A.; Boiadjiev, V. I.; Hawk, J. E.; Farahi, R. H.; Thundat, T.; Houser, E. J.; Stepnowski, S.; McGill, R. A.; Deel, L.; Lareau, R. T.

2004-11-01

We report the development of a handheld sensor based on piezoresistive microcantilevers that does not depend on optical detection, yet has high detection sensitivity. The sensor is able to detect vapors from the plastic explosives pentaerythritol tetranitrate and hexahydro-1,3,5-triazine at levels below 10 parts per trillion within few seconds of exposure under ambient conditions. A differential measurement technique has yielded a rugged sensor that is unaffected by vibration and is able to function as a "sniffer." The microelectromechanical system sensor design allows for the incorporation of hundreds of microcantilevers with suitable coatings in order to achieve sufficient selectivity in the future, and thus could provide an inexpensive, unique platform for the detection of chemical, biological, and explosive materials.

Tailoring the sensitivity of initiating explosives

NASA Astrophysics Data System (ADS)

Manner, Virginia W.; Preston, Daniel N.; Snyder, Christopher J.; Dattelbaum, Dana M.; Tappan, Bryce C.

2017-01-01

Pentaerythritol tetranitrate (PETN) is a very common nitrate ester explosive that has been widely studied due to its use in military and commercial explosives. Recent experimental work and calculations have shown that substituting the central carbon atom of PETN with a silicon atom results in an extremely sensitive contact explosive. We have attempted to develop PETN derivatives which are less sensitive, by attaching hydrogen, amino, and methyl groups to the central carbon atom, and substituting the central carbon atom (and one -CH2ONO2 group) with phosphorous oxide. We relate the handling sensitivity properties of each PETN derivative to its structure, and discuss the role of the central atom, oxygen balance, thermal stability, and inter- and intramolecular hydrogen bonding on impact sensitivity.

Surface-and bulk-properties of EPDM rubber modified by electron beam irradiation

NASA Astrophysics Data System (ADS)

Majumder, Papiya Sen; Bhowmick, Anil K.

1999-01-01

Electron beam initiated grafting of trimethylol propane triacrylate (TMPTA) onto ethylene propylene diene monomer (EPDM) has been carried out over a wide range of irradiation doses (0-200 kGy) using a fixed concentration (10%) of TMPTA. The samples have been both surface and bulk modified. Infrared (IR) studies indicate increased peak absorbances at 1730, 1260, 1120 and 1019 cm -1 upto 50 kGy and hence increased CO and C-O-C concentrations. The results are further supported by X-ray photoelectron spectroscopy (XPS) studies. The surface energy of EPDM increases from 46.5 to 60.7 mJ/m 2 on irradiation of the surface modified samples to 50 kGy dose, due to increased contribution of γSAB and γS(-). The results have been explained with the help of IR and XPS data. The values of tensile strength of the surface modified samples have not changed very significantly, while the moduli values have increased at the cost of the elongation at break. DMTA studies have shown changes in Tg and tan δmax on modification of the surface. The surface morphology of the modified and irradiated samples reveals acrylate flow marks at high magnification.

Imaging standoff detection of explosives using widely tunable midinfrared quantum cascade lasers

NASA Astrophysics Data System (ADS)

Fuchs, Frank; Hugger, Stefan; Kinzer, Michel; Aidam, Rolf; Bronner, Wolfgang; Lösch, Rainer; Yang, Quankui; Degreif, Kai; Schnürer, Frank

2010-11-01

The use of a tunable midinfrared external cavity quantum cascade laser for the standoff detection of explosives at medium distances between 2 and 5 m is presented. For the collection of the diffusely backscattered light, a high-performance infrared imager was used. Illumination and wavelength tuning of the laser source was synchronized with the image acquisition, establishing a hyperspectral data cube. Sampling of the backscattered radiation from the test samples was performed in a noncooperative geometry at angles of incidence far away from specular reflection. We show sensitive detection of traces of trinitrotoluene and pentaerythritol tetranitrate on real-world materials, such as standard car paint, polyacrylics from backpacks, and jeans fabric. Concentrations corresponding to fingerprints were detected, while concepts for false alarm suppression due to cross-contaminations were presented.

Elasticity of crystalline molecular explosives

DOE PAGES

Hooks, Daniel E.; Ramos, Kyle J.; Bolme, C. A.; ...

2015-04-14

Crystalline molecular explosives are key components of engineered explosive formulations. In precision applications a high degree of consistency and predictability is desired under a range of conditions to a variety of stimuli. Prediction of behaviors from mechanical response and failure to detonation initiation and detonation performance of the material is linked to accurate knowledge of the material structure and first stage of deformation: elasticity. The elastic response of pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), and cyclotetramethylene tetranitramine (HMX), including aspects of material and measurement variability, and computational methods are described in detail. Experimental determinations of elastic tensors are compared, andmore » an evaluation of sources of error is presented. Furthermore, computed elastic constants are also compared for these materials and for triaminotrinitrobenzene (TATB), for which there are no measurements.« less

Development of a ten inch manipulators-based, flexible, broadband two-crystal spectrometer

NASA Astrophysics Data System (ADS)

Steel, A. B.; Dunn, J.; Emig, J.; Beiersdorfer, P.; Brown, G. V.; Shepherd, R.; Marley, E. V.; Hoarty, D. J.

2014-11-01

We have developed and implemented a broadband X-ray spectrometer with a variable energy range for use at the Atomic Weapons Establishment's Orion Laser. The spectrometer covers an energy bandwidth of ˜1-2 keV using two independently mounted, movable Bragg diffraction crystals. Using combinations of cesium hydrogen pthlate, ammonium dihydrogen phosphate, and pentaerythritol crystals, spectra covering the 1.4-2.5, 1.85-3.15, or 3.55-5.1 keV energy bands have been measured. Image plate is used for detection owing to its high dynamic range. Background signals caused by high energy X-rays and particles commonly produced in high energy laser experiments are reduced by a series of tantalum baffles and filters installed between the source and crystal and also between the crystals and detector.

Development of a ten inch manipulators-based, flexible, broadband two-crystal spectrometer.

PubMed

Steel, A B; Dunn, J; Emig, J; Beiersdorfer, P; Brown, G V; Shepherd, R; Marley, E V; Hoarty, D J

2014-11-01

We have developed and implemented a broadband X-ray spectrometer with a variable energy range for use at the Atomic Weapons Establishment's Orion Laser. The spectrometer covers an energy bandwidth of ∼1-2 keV using two independently mounted, movable Bragg diffraction crystals. Using combinations of cesium hydrogen pthlate, ammonium dihydrogen phosphate, and pentaerythritol crystals, spectra covering the 1.4-2.5, 1.85-3.15, or 3.55-5.1 keV energy bands have been measured. Image plate is used for detection owing to its high dynamic range. Background signals caused by high energy X-rays and particles commonly produced in high energy laser experiments are reduced by a series of tantalum baffles and filters installed between the source and crystal and also between the crystals and detector.

First-Principles Studies of Pentaerythritol Tetranitrate (PETN) Single Crystal Unit Cell Volumes and Vibrational Frequencies under Hydrostatic Pressure

NASA Astrophysics Data System (ADS)

Perger, Warren F.; Zhao, Jijun; Winey, J. M.; Gupta, Y. M.

2006-07-01

The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used. The pressure-induced shift of the vibrational frequencies is presented.

Pentaerythritol Tetranitrate (PETN) Surveillance by HPLC-MS: Instrumental Parameters Development

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harvey, C A; Meissner, R

Surveillance of PETN Homologs in the stockpile here at LLNL is currently carried out by high performance liquid chromatography (HPLC) with ultra violet (UV) detection. Identification of unknown chromatographic peaks with this detection scheme is severely limited. The design agency is aware of the limitations of this methodology and ordered this study to develop instrumental parameters for the use of a currently owned mass spectrometer (MS) as the detection system. The resulting procedure would be a ''drop-in'' replacement for the current surveillance method (ERD04-524). The addition of quadrupole mass spectrometry provides qualitative identification of PETN and its homologs (Petrin, DiPEHN,more » TriPEON, and TetraPEDN) using a LLNL generated database, while providing mass clues to the identity of unknown chromatographic peaks.« less

Detection of explosives by positive corona discharge ion mobility spectrometry.

PubMed

Tabrizchi, Mahmoud; Ilbeigi, Vahideh

2010-04-15

In this work, thermal decomposition has been used to detect explosives by IMS in positive polarity. Explosives including Pentaerythritol Tetranitrate (PETN), Cyclo-1,3,5-Trimethylene-2,4,6-Trinitramine (RDX), 2,4,6-Trinitrotoluene (TNT), 2,4-Dihydro-5-nitro-3H-1,2,4-triazol-3-one (NTO), 1,3,5,7-Tetranitro-1,3,5,7-tetrazocine (HMX), have been evaluated at temperatures between 150 and 250 degrees C in positive polarity in air. Explosives yield NO(x) which causes NO(+) peak to increase. Additional peaks may be used to identify the type of explosive. The limit of detection for RDX, HMX, PETN, NTO, and TNT were obtained to be 1, 10, 40, 1000, and 1000 ng, respectively. 2009 Elsevier B.V. All rights reserved.

Polyimides Derived from Novel Asymmetric Benzophenone Dianhydrides

NASA Technical Reports Server (NTRS)

Chuang, Chun-Hua (Inventor)

2015-01-01

This invention relates to the composition and processes for preparing thermoset polyimides derived from an asymmetric dianhydride, namely 2,3,3',4'-benzophenone dianhydride (a-BTDA) with at least one diamine, and a monofunctional terminal endcaps. The monofunctional terminating groups include 4-phenylethynylphthalic anhydride ester-acid derivatives, phenylethyl trimellitic anhydride (PETA) and its ester derivatives as well as 3-phenylethynylaniline. The process of polyimide composite comprises impregnating monomer reactants of dianhydride or its ester-acid derivatives, diamine and with monofunctional reactive endcaps into glass, carbon, quartz or synthetic fibers and fabrics, and then stack up into laminates and subsequently heated to between 150-375.degree. C. either at atmosphere or under pressure to promote the curing and crosslinking of the reactive endcaps to form a network of thermoset polyimides.

Ultrascalable petaflop parallel supercomputer

DOEpatents

Blumrich, Matthias A [Ridgefield, CT; Chen, Dong [Croton On Hudson, NY; Chiu, George [Cross River, NY; Cipolla, Thomas M [Katonah, NY; Coteus, Paul W [Yorktown Heights, NY; Gara, Alan G [Mount Kisco, NY; Giampapa, Mark E [Irvington, NY; Hall, Shawn [Pleasantville, NY; Haring, Rudolf A [Cortlandt Manor, NY; Heidelberger, Philip [Cortlandt Manor, NY; Kopcsay, Gerard V [Yorktown Heights, NY; Ohmacht, Martin [Yorktown Heights, NY; Salapura, Valentina [Chappaqua, NY; Sugavanam, Krishnan [Mahopac, NY; Takken, Todd [Brewster, NY

2010-07-20

A massively parallel supercomputer of petaOPS-scale includes node architectures based upon System-On-a-Chip technology, where each processing node comprises a single Application Specific Integrated Circuit (ASIC) having up to four processing elements. The ASIC nodes are interconnected by multiple independent networks that optimally maximize the throughput of packet communications between nodes with minimal latency. The multiple networks may include three high-speed networks for parallel algorithm message passing including a Torus, collective network, and a Global Asynchronous network that provides global barrier and notification functions. These multiple independent networks may be collaboratively or independently utilized according to the needs or phases of an algorithm for optimizing algorithm processing performance. The use of a DMA engine is provided to facilitate message passing among the nodes without the expenditure of processing resources at the node.

Measurement of the beam asymmetry Σ for π 0 and η photoproduction on the proton at E γ = 9 GeV

DOE PAGES

Al Ghoul, H.; Anassontzis, E. G.; Austregesilo, A.; ...

2017-04-24

In this paper, we report measurements of the photon beam asymmetrymore » $$\\Sigma$$ for the reactions $$\\vec{\\gamma}p\\to p\\pi^0$$ and $$\\vec{\\gamma}p\\to p\\eta $$ from the GLUEX experiment using a 9 GeV linearly polarized, tagged photon beam incident on a liquid hydrogen target in Jefferson Lab's Hall D. The asymmetries, measured as a function of the proton momentum transfer, possess greater precision than previous $$\\pi^0$$ measurements and are the first $$\\eta$$ measurements in this energy regime. Lastly, the results are compared with theoretical predictions based on $t$-channel, quasi-particle exchange and constrain the axial-vector component of the neutral meson production mechanism in these models.« less

Spatiotemporal temperature and density characterization of high-power atmospheric flashover discharges over inert poly(methyl methacrylate) and energetic pentaerythritol tetranitrate dielectric surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tang, V.; Grant, C. D.; McCarrick, J. F.

2012-03-01

A flashover arc source that delivered up to 200 mJ on the 100s-of-ns time-scale to the arc and a user-selected dielectric surface was characterized for studying high-explosive kinetics under plasma conditions. The flashover was driven over thin pentaerythritol tetranitrate (PETN) and poly(methyl methacrylate) (PMMA) dielectric films and the resultant plasma was characterized in detail. Time- and space-resolved temperatures and electron densities of the plasma were obtained using atomic emission spectroscopy. The hydrodynamics of the plasma was captured through fast, visible imaging. Fourier transform infrared spectroscopy (FTIR) was used to characterize the films pre- and post-shot for any chemical alterations. Time-resolvedmore » infrared spectroscopy (TRIR) provided PETN depletion data during the plasma discharge. For both types of films, temperatures of 1.6-1.7 eV and electron densities of {approx}7-8 x 10{sup 17}/cm{sup 3}{approx}570 ns after the start of the discharge were observed with temperatures of 0.6-0.7 eV persisting out to 15 {mu}s. At 1.2 {mu}s, spatial characterization showed flat temperature and density profiles of 1.1-1.3 eV and 2-2.8 x 10{sup 17}/cm{sup 3} for PETN and PMMA films, respectively. Images of the plasma showed an expanding hot kernel starting from radii of {approx}0.2 mm at {approx}50 ns and reaching {approx}1.1 mm at {approx}600 ns. The thin films ablated or reacted several hundred nm of material in response to the discharge. First TRIR data showing the in situ reaction or depletion of PETN in response to the flashover arc were successfully obtained, and a 2-{mu}s, 1/e decay constant was measured. Preliminary 1 D simulations compared reasonably well with the experimentally determined plasma radii and temperatures. These results complete the first steps to resolving arc-driven PETN reaction pathways and their associated kinetic rates using in situ spectroscopy techniques.« less

Surface-modified multifunctional MIP nanoparticles

NASA Astrophysics Data System (ADS)

Moczko, Ewa; Poma, Alessandro; Guerreiro, Antonio; Perez de Vargas Sansalvador, Isabel; Caygill, Sarah; Canfarotta, Francesco; Whitcombe, Michael J.; Piletsky, Sergey

2013-04-01

The synthesis of core-shell molecularly imprinted polymer nanoparticles (MIP NPs) has been performed using a novel solid-phase approach on immobilised templates. The same solid phase also acts as a protective functionality for high affinity binding sites during subsequent derivatisation/shell formation. This procedure allows for the rapid synthesis, controlled separation and purification of high-affinity materials, with each production cycle taking just 2 hours. The aim of this approach is to synthesise uniformly sized imprinted materials at the nanoscale which can be readily grafted with various polymers without affecting their affinity and specificity. For demonstration purposes we grafted anti-melamine MIP NPs with coatings which introduce the following surface characteristics: high polarity (PEG methacrylate); electro-activity (vinylferrocene); fluorescence (eosin acrylate); thiol groups (pentaerythritol tetrakis(3-mercaptopropionate)). The method has broad applicability and can be used to produce multifunctional imprinted nanoparticles with potential for further application in the biosensors, diagnostics and biomedical fields and as an alternative to natural receptors.The synthesis of core-shell molecularly imprinted polymer nanoparticles (MIP NPs) has been performed using a novel solid-phase approach on immobilised templates. The same solid phase also acts as a protective functionality for high affinity binding sites during subsequent derivatisation/shell formation. This procedure allows for the rapid synthesis, controlled separation and purification of high-affinity materials, with each production cycle taking just 2 hours. The aim of this approach is to synthesise uniformly sized imprinted materials at the nanoscale which can be readily grafted with various polymers without affecting their affinity and specificity. For demonstration purposes we grafted anti-melamine MIP NPs with coatings which introduce the following surface characteristics: high polarity (PEG methacrylate); electro-activity (vinylferrocene); fluorescence (eosin acrylate); thiol groups (pentaerythritol tetrakis(3-mercaptopropionate)). The method has broad applicability and can be used to produce multifunctional imprinted nanoparticles with potential for further application in the biosensors, diagnostics and biomedical fields and as an alternative to natural receptors. Electronic supplementary information (ESI) available: Details of the synthesis of eosin O-acrylate monomer and 1H-NMR spectrum of MIP NPs post-derivatised with PEG shell. See DOI: 10.1039/c3nr00354j

Synthesis and characterization of triglyceride based thermosetting polymers

NASA Astrophysics Data System (ADS)

Can, Erde

2005-07-01

Plant oils, which are found in abundance in all parts of the world and are easily replenished annually, have the potential to replace petroleum as a chemical feedstock for making polymers. Within the past few years, there has been growing interest to use triglycerides as the basic constituent of thermosetting polymers with the necessary rigidity, strength and glass transition temperatures required for engineering applications. Plant oils are not polymerizable in their natural form, however various functional groups that can polymerize can easily be attached to the triglyceride structure making them ideal cross-linking monomers for thermosetting liquid molding resins. Through this research project a number of thermosetting liquid molding resins based on soybean and castor oil, which is a specialty oil with hydroxyls on its fatty acids, have been developed. The triglyceride based monomers were prepared via the malination of the alcoholysis products of soybean and castor oil with various polyols, such as pentaerythritol, glycerol, and Bisphenol A propoxylate. The malinated glycerides were then cured in the presence of a reactive diluent, such as styrene, to form rigid glassy materials with a wide range of properties. In addition to maleate half-esters, methacrylates were also introduced to the glyceride structure via methacrylation of the soybean oil glycerolysis product with methacrylic anhydride. This product, which contains methacrylic acid as by-product, and its blends with styrene also gave rigid materials when cured. The triglyceride based monomers were characterized via conventional spectroscopic techniques. Time resolved FTIR analysis was used to determine the curing kinetics and the final conversions of polymerization of the malinated glyceride-styrene blends. Dynamic Mechanical Analysis (DMA) was used to determine the thermomechanical behavior of these polymers and other mechanical properties were determined via standard mechanical tests. The use of lignin, another renewable resource, as a filler and its effects on the mechanical properties of the polymers based on soybean oil pentaerythritol glyceride maleates and styrene (SOPERMA) was also explored. These novel soybean and castor oil based thermosetting resins show comparable properties to those of commercially successful unsaturated polyester resins and show promise as an alternative to replace these completely petroleum based materials.

The Role of Social Media in the Civic Co-Management of Urban Infrastructure Resilience

NASA Astrophysics Data System (ADS)

Turpin, E.; Holderness, T.; Wickramasuriya, R.

2014-12-01

As cities evolve to become increasingly complex systems of people and interconnected infrastructure the impacts of extreme events and long term climatological change are significantly heightened (Walsh et al. 2011). Understanding the resilience of urban systems and the impacts of infrastructure failure is therefore key to understanding the adaptability of cities to climate change (Rosenzweig 2011). Such information is particularly critical in developing nations which are predicted to bear the brunt of climate change (Douglas et al., 2008), but often lack the resources and data required to make informed decisions regarding infrastructure and societal resilience (e.g. Paar & Rekittke 2011). We propose that mobile social media in a people-as-sensors paradigm provides a means of monitoring the response of a city to cascading infrastructure failures induced by extreme weather events. Such an approach is welcomed in developing nations where crowd-sourced data are increasingly being used as an alternative to missing or incomplete formal data sources to help solve infrastructure challenges (Holderness 2014). In this paper we present PetaJakarta.org as a case study that harnesses the power of social media to gather, sort and display information about flooding for residents of Jakarta, Indonesia in real time, recuperating the failures of infrastructure and monitoring systems through a web of social media connections. Our GeoSocial Intelligence Framework enables the capture and comprehension of significant time-critical information to support decision-making, and as a means of transparent communication, while maintaining user privacy, to enable civic co-management processes to aid city-scale climate adaptation and resilience. PetaJakarta empowers community residents to collect and disseminate situational information about flooding, via the social media network Twitter, to provide city-scale decision support for Jakarta's Emergency Management Team, and a neighbourhood-scale public information service for individuals and communities to alert them of nearby flood events. Douglas I., et al. 2008 ENVIRONMENT & URBANIZATION Holderness T. 2014 IEEE TECHNOLOGY & SOCIETY MAGAZINE Paar P. & Rekittke J. 2011 FUTURE INTERNET Rosenzweig C. 2011 SCIENTIFIC AMERICAN Walsh C. L., et al. 2011 URBAN DESIGN & PLANNING

Unusual concentration-dependent microscopic dynamics of dendrimers in aqueous solution

NASA Astrophysics Data System (ADS)

Wong, Kaikin; Wu, Chin Ming; Lam, Hak Fai; Chathoth, Suresh M.

2016-05-01

Dendrimers are novel three-dimensional, hyperbranched globular nanopolymeric macromolecules. The nanoscopic size, narrow polydispersity index, excellent control over molecular structure, availability of multiple functional groups at the periphery, and cavities in the interior made them very attractive candidate for drug delivery. In this communication, we have studied the microscopic dynamics of tetra-acid and pentaerythritol glycidyl ether dendrimers dissolved in aqueous solution with different concentrations. The effects of concentration and temperature to their long-range diffusion process are investigated by dynamic light scattering. Experimental results show a huge variation in the translational diffusion coefficient for the two dendrimers samples. Besides, the dependence of diffusion coefficients on concentration is unusually different in these dendrimer samples. Although the diffusion process follows Arrhenius relation with the temperature in both systems, the activation energy for the diffusion process has a distinct concentration dependence.

Silicon X-ray line emission from solar flares and active regions

NASA Technical Reports Server (NTRS)

Parkinson, J. H.; Wolff, R. S.; Kestenbaum, H. L.; Ku, W. H.-M.; Lemen, J. R.; Long, K. S.; Novick, R.; Suozzo, R. J.; Weisskopf, M. C.

1978-01-01

New observations of solar flare and active region X-ray spectra obtained with the Columbia University instrument on OSO-8 are presented and discussed. The high sensitivity of the graphite crystal panel has allowed both line and continuum spectra to be served with moderate spectral resolution. Observations with higher spectral resolution have been made with a panel of pentaerythritol crystals. Twenty-nine lines between 1.5 and 7.0 A have been resolved and identified, including several dielectronic recombination satellite lines to Si XIV and Si XIII lines which have been observed for the first time. It has been found that thermal continuum models specified by single values of temperature and emission measure have fitted the data adequately, there being good agreement with the values of these parameters derived from line intensity ratios.

General Chemistry Division. Quarterly report, July--September 1978

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harrar, J.E.

1978-11-17

Status of the following studies is given: nonaqueous titrimetry; molar absorbance of 1,3,5,-triamine-2,4,6,-trinitrobenzene in dimethylsulfoxide, potentiometric microdetermination of pentaerythritol tetranitrate (PETN) in PETN-containing composites; potentiometric semimicrodetermination of some tetrazoles with silver nitrate; applications of a mode-locked krypton ion laser; time-resolved spectroscopy; photoelectrochemistry; evaluation of a prototype atomic emission source system; laser spectroscopy of neptunium; high-performance liquid chromatography of polyphenyl ether; acquisition of a portable, computerized mass spectrometer; improved inlet for quantitative mass spectrometry; a computer data system for the UTI gas analyzers; analysis of perfluorobutene-2; examination of iridium coatings; source of high-intensity, polarized x rays for fluorescence analysis; mass spectrometermore » for the coal gasification field test; materials protection measurement guides; the LOG system of sample file control; and methylation of platinum compounds by methylcobalamin. (LK)« less

Effect of five lubricants on life of AISI 9310 spur gears

NASA Technical Reports Server (NTRS)

Townsend, D. P.; Zaretsky, E. V.

1985-01-01

Spur-gear surface fatigue tests were conducted with five lubricants using a single lot of consumable-electrode vacuum melted (CVM) AISI 9310 spur gears. The lot of gears was divided into five groups, each of which was tested with a different lubricant. The test lubricants are classified as either a synthetic hydrocarbon, mineral oil, or ester-based lubricant. All five lubricants have imilar viscosity and pressure-viscosity coefficients. A pentaerythritol base stock without sufficient antiwear additives produced a surface fatigue life pproximately 22 percent that of the same base stock with chlorine and phosphorus type additives. The presence of sulfur type antiwear additives in the lubricant did not appear to affect the surface fatigue life of the gears tested. No statistical difference in the 10-percent surface fatigue life was produced with four of the five lubricants.

Processor-In-Memory (PIM) Based Architectures for PetaFlops Potential Massively Parallel Processing

NASA Technical Reports Server (NTRS)

Kogge, Peter M.

1996-01-01

The report summarizes the work performed at the University of Notre Dame under a NASA grant from July 15, 1995 through July 14, 1996. Researchers involved in the work included the PI, Dr. Peter M. Kogge, and three graduate students under his direction in the Computer Science and Engineering Department: Stephen Dartt, Costin Iancu, and Lakshmi Narayanaswany. The organization of this report is as follows. Section 2 is a summary of the problem addressed by this work. Section 3 is a summary of the project's objectives and approach. Section 4 summarizes PIM technology briefly. Section 5 overviews the main results of the work. Section 6 then discusses the importance of the results and future directions. Also attached to this report are copies of several technical reports and publications whose contents directly reflect results developed during this study.

Gamma-Ray Flares from the Crab Nebula

NASA Astrophysics Data System (ADS)

Abdo, A. A.; Ackermann, M.; Ajello, M.; Allafort, A.; Baldini, L.; Ballet, J.; Barbiellini, G.; Bastieri, D.; Bechtol, K.; Bellazzini, R.; Berenji, B.; Blandford, R. D.; Bloom, E. D.; Bonamente, E.; Borgland, A. W.; Bouvier, A.; Brandt, T. J.; Bregeon, J.; Brez, A.; Brigida, M.; Bruel, P.; Buehler, R.; Buson, S.; Caliandro, G. A.; Cameron, R. A.; Cannon, A.; Caraveo, P. A.; Casandjian, J. M.; Çelik, Ö.; Charles, E.; Chekhtman, A.; Cheung, C. C.; Chiang, J.; Ciprini, S.; Claus, R.; Cohen-Tanugi, J.; Costamante, L.; Cutini, S.; D'Ammando, F.; Dermer, C. D.; de Angelis, A.; de Luca, A.; de Palma, F.; Digel, S. W.; do Couto e Silva, E.; Drell, P. S.; Drlica-Wagner, A.; Dubois, R.; Dumora, D.; Favuzzi, C.; Fegan, S. J.; Ferrara, E. C.; Focke, W. B.; Fortin, P.; Frailis, M.; Fukazawa, Y.; Funk, S.; Fusco, P.; Gargano, F.; Gasparrini, D.; Gehrels, N.; Germani, S.; Giglietto, N.; Giordano, F.; Giroletti, M.; Glanzman, T.; Godfrey, G.; Grenier, I. A.; Grondin, M.-H.; Grove, J. E.; Guiriec, S.; Hadasch, D.; Hanabata, Y.; Harding, A. K.; Hayashi, K.; Hayashida, M.; Hays, E.; Horan, D.; Itoh, R.; Jóhannesson, G.; Johnson, A. S.; Johnson, T. J.; Khangulyan, D.; Kamae, T.; Katagiri, H.; Kataoka, J.; Kerr, M.; Knödlseder, J.; Kuss, M.; Lande, J.; Latronico, L.; Lee, S.-H.; Lemoine-Goumard, M.; Longo, F.; Loparco, F.; Lubrano, P.; Madejski, G. M.; Makeev, A.; Marelli, M.; Mazziotta, M. N.; McEnery, J. E.; Michelson, P. F.; Mitthumsiri, W.; Mizuno, T.; Moiseev, A. A.; Monte, C.; Monzani, M. E.; Morselli, A.; Moskalenko, I. V.; Murgia, S.; Nakamori, T.; Naumann-Godo, M.; Nolan, P. L.; Norris, J. P.; Nuss, E.; Ohsugi, T.; Okumura, A.; Omodei, N.; Ormes, J. F.; Ozaki, M.; Paneque, D.; Parent, D.; Pelassa, V.; Pepe, M.; Pesce-Rollins, M.; Pierbattista, M.; Piron, F.; Porter, T. A.; Rainò, S.; Rando, R.; Ray, P. S.; Razzano, M.; Reimer, A.; Reimer, O.; Reposeur, T.; Ritz, S.; Romani, R. W.; Sadrozinski, H. F.-W.; Sanchez, D.; Parkinson, P. M. Saz; Scargle, J. D.; Schalk, T. L.; Sgrò, C.; Siskind, E. J.; Smith, P. D.; Spandre, G.; Spinelli, P.; Strickman, M. S.; Suson, D. J.; Takahashi, H.; Takahashi, T.; Tanaka, T.; Thayer, J. B.; Thompson, D. J.; Tibaldo, L.; Torres, D. F.; Tosti, G.; Tramacere, A.; Troja, E.; Uchiyama, Y.; Vandenbroucke, J.; Vasileiou, V.; Vianello, G.; Vitale, V.; Wang, P.; Wood, K. S.; Yang, Z.; Ziegler, M.

2011-02-01

A young and energetic pulsar powers the well-known Crab Nebula. Here, we describe two separate gamma-ray (photon energy greater than 100 mega-electron volts) flares from this source detected by the Large Area Telescope on board the Fermi Gamma-ray Space Telescope. The first flare occurred in February 2009 and lasted approximately 16 days. The second flare was detected in September 2010 and lasted approximately 4 days. During these outbursts, the gamma-ray flux from the nebula increased by factors of four and six, respectively. The brevity of the flares implies that the gamma rays were emitted via synchrotron radiation from peta-electron-volt (1015 electron volts) electrons in a region smaller than 1.4 × 10-2 parsecs. These are the highest-energy particles that can be associated with a discrete astronomical source, and they pose challenges to particle acceleration theory.

Electroproduction of {eta} mesons in the S{sub 11}(1535) resonance region at high momentum transfer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dalton, M. M.; Adams, G. S.; Moziak, B.

2009-07-15

The differential cross section for the process p(e,e{sup '}p){eta} has been measured at Q{sup 2}{approx}5.7 and 7.0(GeV/c){sup 2} for center-of-mass energies from threshold to 1.8 GeV, encompassing the S{sub 11}(1535) resonance, which dominates the channel. This is the highest momentum-transfer measurement of this exclusive process to date. The helicity-conserving transition amplitude A{sub 1/2}, for the production of the S{sub 11}(1535) resonance, is extracted from the data. Within the limited Q{sup 2} now measured, this quantity appears to begin scaling as Q{sup -3}--a predicted, but not definitive, signal of the dominance of perturbative QCD at Q{sup 2}{approx}5 (GeV/c){sup 2}.

New strategy for design and fabrication of polymer hydrogel with tunable porosity as artificial corneal skirt.

PubMed

Cao, Danfeng; Zhang, Yingchao; Cui, Zhanchen; Du, Yuanyuan; Shi, Zuosen

2017-01-01

In order to obtain an ideal material using for artificial corneal skirt, a porous polymer hydrogel containing 2-hydroxyethyl methacrylate (HEMA), trimethylolpropane triacrylate (TMPTA) and butyl acrylate was prepared through one-step radical polymerization method and the usage of CaCO 3 whisker as porogen. The physical-chemical properties of the fabricated polymer hydrogel can be adjusted by CaCO 3 whisker content, such as pore size, porosity, water content of materials and surface topography. Then a series of cell biology experiments of human corneal fibroblasts (HCFs) were carried out to evaluate its properties as an artificial corneal skirt, such as the adhesion of cells on the materials with different pore size and porosity, the apoptosis on materials with different characteristics, the distribution of the cells on the material surface. The results revealed that high porosity not only could improve water content of hydrogel, but also strengthen the adhesion of HCFs on hydrogel. In addition, high porosity hydrogel with the whisker shape of pores showed much elongate spindle-like morphology than those low porosity hydrogels. MTT assay certified that the resulted polymer hydrogel material possessed excellent biocompatibility and was suitable for HCFs growing, making it promising for being developed as artificial corneal skirt. Copyright © 2016 Elsevier B.V. All rights reserved.

Proton conducting gel polyelectrolytes based on 2-acrylamido-2-methyl-1-propanesulfonic acid (AMPSA) copolymers with polyfunctional monomers. Part I. Anhydrous systems

NASA Astrophysics Data System (ADS)

Zygadło-Monikowska, Ewa; Florjańczyk, Zbigniew; Wielgus-Barry, Edyta; Paśniewski, Jarosław

The synthesis of crosslinked gel polyelectrolytes in polar aprotic solvents such as dimethylformamide (DMF) and a DMF and propylene carbonate (PC) mixture has been carried out in the copolymerization of 2-acrylamido-2-methyl-1-propanesulfonic acid (AMPSA) and polyfunctional monomers. N, N‧-Methylene-bis-acrylamide, trioxyethylene dimethacrylate (M n ∼ 330) and trimethylolpropane ethoxylate (14/3 EO/OH) triacrylate were used as crosslinking monomers. The reactions were initiated thermally or by UV irradiation in the presence of Irgacure 184 or methyl benzoin ether. The crosslinking monomer was used in an amount of 0.5-13 wt.%. The effect of the type and concentration of the polyfunctional comonomer and type of solvent on the optical (color, transparency) and mechanical properties as well as the ability to conduct electrical charges have been studied. The application of a DMF and PC mixture enables to obtain transparent systems of good mechanical properties and high ambient temperature ionic conductivity of the order of 10 -3 to 10 -4 S cm -1, slightly lowered as compared with that of gels comprising DMF alone. The conducting properties of crosslinked gels have been compared with that of the AMPSA homopolymer solutions in analogous solvents.

Alternate-strand triple-helix formation by the 3'-3'-linked oligodeoxynucleotides with the intercalators at the junction point.

PubMed

Ueno, Y; Mikawa, M; Hoshika, S; Takeba, M; Kitade, Y; Matsuda, A

2001-01-01

3'-3'-Linked oligodeoxynucleotides (ODNs) with the anthraquinonyl group at the junction point were synthesized on a DNA synthesizer using a controlled pore glass (CPG), which has pentaerythritol carrying the intercalator at one of the four hydroxymethyl groups. Stability of the triplexes with the target duplexes was studied by thermal denaturation. The 3'-3'-linked ODNs with the anthraquinonyl group enhanced the thermal stability of the triplexes when compared with those without the intercalator and the unmodified nonamer. The inhibitory activity of the 3'-3'-linked ODNs against the cleavage of the target DNA by the restriction enzyme Hind III was tested. It was found that the 3'-3'-linked ODN with the anthraquinonyl group at the junction point inhibited the cleavage by the enzyme more effectively than the nonamer and the 3'-3'-linked ODN without the intercalator.

Effect of impurities on optical properties of pentaerythritol tetranitrate

NASA Astrophysics Data System (ADS)

Tsyshevskiy, Roman; Sharia, Onise; Kuklja, Maija M.

2012-03-01

Despite numerous efforts, the electronic nature of initiation of high explosives to detonation in general and mechanisms of their sensitivity to laser initiation in particular are far from being completely understood. Recent experiments show that Nd:YAG laser irradiation (at 1064nm) causes resonance explosive decomposition of PETN samples. In an attempt to shed some light on electronic excitations and to develop a rigorous interpretation to these experiments, the electronic structure and optical properties of PETN and a series of common impurities were studied. Band gaps (S0→S1) and optical singlet-triplet (S0→T1) transitions in both an ideal material and PETN containing various defects were simulated by means of state-of-the-art quantum-chemical computational techniques. It was shown that the presence of impurities in the PETN crystal causes significant narrowing of the band gap. The structure and role of molecular excitons in PETN are discussed.

High-pressure/high-temperature polymorphs of energetic materials by first-principles simulations

NASA Astrophysics Data System (ADS)

Le, Nam; Schweigert, Igor

2017-06-01

Energetic molecular crystals exhibit complex phase diagrams that include solid-solid phase transitions, melting, and decomposition. Sorescu and Rice have recently demonstrated that first-principles molecular dynamics (MD) simulations based on dispersion-corrected density functional theory (DFT) can capture the α to γ phase transition in hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) on time scales of several picoseconds. Motivated by their work, we are using DFT-based MD to model the relative stability of solid phases in several molecular crystals. In this presentation, we report simulations of pentaerythritol tetranitrate (PETN) and 2,4,6-trinitrotoluene (TNT) under high pressures and temperatures and compare them with experimentally observed polymorphs. This work was supported by the U.S. Naval Research Laboratory via the National Research Council and by the Office of Naval Research through the U.S. Naval Research Laboratory.

Solid state phase change materials for thermal energy storage in passive solar heated buildings

NASA Astrophysics Data System (ADS)

Benson, D. K.; Christensen, C.

1983-11-01

A set of solid state phase change materials was evaluated for possible use in passive solar thermal energy storage systems. The most promising materials are organic solid solutions of pentaerythritol, pentaglycerine and neopentyl glycol. Solid solution mixtures of these compounds can be tailored so that they exhibit solid-to-solid phase transformations at any desired temperature within the range from less than 25 deg to 188 deg. Thermophysical properties such as thermal conductivity, density and volumetric expansion were measured. Computer simulations were used to predict the performance of various Trombe wall designs incorporating solid state phase change materials. Optimum performance was found to be sensitive to the choice of phase change temperatures and to the thermal conductivity of the phase change material. A molecular mechanism of the solid state phase transition is proposed and supported by infrared spectroscopic evidence.

Fireproofing and heat insulating performance improvement of EG/ATH modified intumescent flame retardant coating treated under Co-60 radiation

NASA Astrophysics Data System (ADS)

Zhang, Yuehong; Luan, Weiling; Jiang, Tao

2017-12-01

New intumescent flame retardant (IFR) coatings with different fire retardants were prepared in this paper. Expandable graphite (EG) and Aluminium hydroxide (ATH) were respectively added into the conventional IFR coating system, which included ammonium polyphosphate (APP) / pentaerythritol (PER) / melamine (MEL). The fireproofing time and heat insulating properties of the additives acted as fire retardants were investigated via thermogravimetry analysis (TGA) and fire resistance test of homemade big panel test. The morphology of the char layer structure was achieved by scanning electron microscopy (SEM). The highlight of the paper was that the coating samples were pretreated under Co-60 radiation. The influence of radiation on the fire resistance time and char layer height was investigated. The results showed that the prepared IFR coatings can be used in Co-60 radiation for more than 90 min when encountering fire. It would be a reference for radiation shielding in nuclear environment.

Microenergetic Shock Initiation Studies on Deposited Films of Petn

NASA Astrophysics Data System (ADS)

Tappan, Alexander S.; Wixom, Ryan R.; Trott, Wayne M.; Long, Gregory T.; Knepper, Robert; Brundage, Aaron L.; Jones, David A.

2009-12-01

Films of the high explosive PETN (pentaerythritol tetranitrate) up to 500-μm thick have been deposited through physical vapor deposition, with the intent of creating well-defined samples for shock-initiation studies. PETN films were characterized with microscopy, x-ray diffraction, and focused ion beam nanotomography. These high-density films were subjected to strong shocks in both the out-of-plane and in-plane orientations. Initiation behavior was monitored with high-speed framing and streak camera photography. Direct initiation with a donor explosive (either RDX with binder, or CL-20 with binder) was possible in both orientations, but with the addition of a thin aluminum buffer plate (in-plane configuration only), initiation proved to be difficult. Initiation was possible with an explosively-driven 0.13-mm thick Kapton flyer and direct observation of initiation behavior was examined using streak camera photography at different flyer velocities. Models of this configuration were created using the shock physics code CTH.

Unreacted equation of states of typical energetic materials under static compression: A review

NASA Astrophysics Data System (ADS)

Zhaoyang, Zheng; Jijun, Zhao

2016-07-01

The unreacted equation of state (EOS) of energetic materials is an important thermodynamic relationship to characterize their high pressure behaviors and has practical importance. The previous experimental and theoretical works on the equation of state of several energetic materials including nitromethane, 1,3,5-trinitrohexahydro-1,3,5-triazine (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX), hexanitrostilbene (HNS), hexanitrohexaazaisowurtzitane (HNIW or CL-20), pentaerythritol tetranitrate (PETN), 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105), triamino-trinitrobenzene (TATB), 1,1-diamino-2,2-dinitroethene (DADNE or FOX-7), and trinitrotoluene (TNT) are reviewed in this paper. The EOS determined from hydrostatic and non-hydrostatic compressions are discussed and compared. The theoretical results based on ab initio calculations are summarized and compared with the experimental data. Project supported by the National Natural Science Foundation of China (Grant Nos. 11174045 and 11404050).

Molecular recognition using receptor-free nanomechanical infrared spectroscopy based on a quantum cascade laser

PubMed Central

Kim, Seonghwan; Lee, Dongkyu; Liu, Xunchen; Van Neste, Charles; Jeon, Sangmin; Thundat, Thomas

2013-01-01

Speciation of complex mixtures of trace explosives presents a formidable challenge for sensors that rely on chemoselective interfaces due to the unspecific nature of weak intermolecular interactions. Nanomechanical infrared (IR) spectroscopy provides higher selectivity in molecular detection without using chemoselective interfaces by measuring the photothermal effect of adsorbed molecules on a thermally sensitive microcantilever. In addition, unlike conventional IR spectroscopy, the detection sensitivity is drastically enhanced by increasing the IR laser power, since the photothermal signal comes from the absorption of IR photons and nonradiative decay processes. By using a broadly tunable quantum cascade laser for the resonant excitation of molecules, we increased the detection sensitivity by one order of magnitude compared to the use of a conventional IR monochromator. Here, we demonstrate the successful speciation and quantification of picogram levels of ternary mixtures of similar explosives (trinitrotoluene (TNT), cyclotrimethylene trinitramine (RDX), and pentaerythritol tetranitrate (PETN)) using nanomechanical IR spectroscopy. PMID:23346368

Photochemistry of the α-Al 2O 3-PETN interface

DOE PAGES

Tsyshevsky, Roman V.; Zverev, Anton; Mitrofanov, Anatoly; ...

2016-02-29

Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al 2O 3-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C 5H 8N 4O 12) and a wide band gap aluminum oxide (α-Al 2O 3) substrate. The first principles modeling is used to deconstruct and interpret the α-Al 2O 3-PETN absorption spectrum that has distinct peaks attributed to surface F 0-centers and surfacePETN transitions. We predict the low energy α-Al 2O 3 F 0-centerPETN transition, producing the excited triplet state, and α-Al 2O 3 F- 0-centerPETN charge transfer, generating the PETN anion radical. This impliesmore » that irradiation by commonly used lasers can easily initiate photodecomposition of both excited and charged PETN at the interface. As a result, the feasible mechanism of the photodecomposition is proposed.« less

Crystallization and X-ray analysis of the salmon-egg lectin SEL24K.

PubMed

Murata, Kenji; Fisher, Andrew J; Hedrick, Jerry L

2007-05-01

The 24 kDa egg lectin of Chinook salmon (Oncorhynchus tshawytscha) is released from the egg during the cortical reaction. The lectin functions in blocking polyspermy during the fertilization process. The egg lectin was purified by affinity chromatography from salmon eggs and crystallized by the hanging-drop vapor-diffusion method using 15/4 EO/OH (pentaerythritol ethoxylate) as a precipitant. The crystal diffracted synchrotron-radiation X-rays to 1.63 A resolution. The crystal belongs to the monoclinic space group P2(1), with unit-cell parameters a = 93.0, b = 73.6, c = 113.6 A, alpha = 90, beta = 92.82, gamma = 90 degrees. The crystal is likely to contain eight molecules in the asymmetric unit (V(M) = 2.3 A3 Da(-1)), corresponding to a solvent content of 45.5%. A self-rotation function suggests an arrangement with 222 point symmetry within the asymmetric unit.

Computer-aided method for the determination of Hansen solubility parameters. Application to the miscibility of refrigerating lubricant and new refrigerant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Remigy, J.C.; Nakache, E.; Brechot, P.D.

This article presents a method which allows one to find the Hansen solubility parameters by means of data processing. In the first part, the authors present the thermodynamical principle of Hansen parameters, and then they explain the model used to find parameters from experimental data. They validate the method by studying the solubility parameters of CFC-12 (dichlorodifluoromethane), HFC-134a (1,1,1,2-tetrafluoroethane), neopentylglycol esters, trimethylolpropane esters, dipentaerythritol esters, and pentaerythritol esters. Then, the variation of Hansen parameters are studied as well as the relation between the miscibility temperature (the temperature at which a blend passes from the miscible state to the immiscible state)more » and the interaction distance. The authors establish the critical interaction distance of HFC-134a which determines the solubility limit and they study its variation with temperature.« less

Surface-modified multifunctional MIP nanoparticles.

PubMed

Moczko, Ewa; Poma, Alessandro; Guerreiro, Antonio; Perez de Vargas Sansalvador, Isabel; Caygill, Sarah; Canfarotta, Francesco; Whitcombe, Michael J; Piletsky, Sergey

2013-05-07

The synthesis of core-shell molecularly imprinted polymer nanoparticles (MIP NPs) has been performed using a novel solid-phase approach on immobilised templates. The same solid phase also acts as a protective functionality for high affinity binding sites during subsequent derivatisation/shell formation. This procedure allows for the rapid synthesis, controlled separation and purification of high-affinity materials, with each production cycle taking just 2 hours. The aim of this approach is to synthesise uniformly sized imprinted materials at the nanoscale which can be readily grafted with various polymers without affecting their affinity and specificity. For demonstration purposes we grafted anti-melamine MIP NPs with coatings which introduce the following surface characteristics: high polarity (PEG methacrylate); electro-activity (vinylferrocene); fluorescence (eosin acrylate); thiol groups (pentaerythritol tetrakis(3-mercaptopropionate)). The method has broad applicability and can be used to produce multifunctional imprinted nanoparticles with potential for further application in the biosensors, diagnostics and biomedical fields and as an alternative to natural receptors.

The future of meat: a qualitative analysis of cultured meat media coverage.

PubMed

Goodwin, J N; Shoulders, C W

2013-11-01

This study sought to explore the informational themes and information sources cited by the media to cover stories of cultured meat in both the United States and the European Union. The results indicated that cultured meat news articles in both the United States and the European Union commonly discuss cultured meat in terms of benefits, history, process, time, livestock production problems, and skepticism. Additionally, the information sources commonly cited in the articles included cultured meat researchers, sources from academia, People for the Ethical Treatment of Animals (PETA), New Harvest, Winston Churchill, restaurant owners/chefs, and sources from the opposing countries (e.g. US use some EU sources and vice versa). The implications of this study will allow meat scientists to understand how the media is influencing consumers' perceptions about the topic, and also allow them to strategize how to shape future communication about cultured meat. Published by Elsevier Ltd.

Two-Particle Dispersion in Isotropic Turbulent Flows

NASA Astrophysics Data System (ADS)

Salazar, Juan P. L. C.; Collins, Lance R.

2009-01-01

Two-particle dispersion is of central importance to a wide range of natural and industrial applications. It has been an active area of research since Richardson's (1926) seminal paper. This review emphasizes recent results from experiments, high-end direct numerical simulations, and modern theoretical discussions. Our approach is complementary to Sawford's (2001), whose review focused primarily on stochastic models of pair dispersion. We begin by reviewing the theoretical foundations of relative dispersion, followed by experimental and numerical findings for the dissipation subrange and inertial subrange. We discuss the findings in the context of the relevant theory for each regime. We conclude by providing a critical analysis of our current understanding and by suggesting paths toward further progress that take full advantage of exciting developments in modern experimental methods and peta-scale supercomputing.

Towards a Heterogeneous, Polystore-like Data Architecture for the US Department of Veteran Affairs (VA) Enterprise Analytics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Begoli, Edmon; Bates, Jack; Kistler, Derek E

The Polystore architecture revisits the federated approach to access and querying of the standalone, independent databases in the uniform and optimized fashion, but this time in the context of heterogeneous data and specialized analyses. In the light of this architectural philosophy, and in the light of the major data architecture development efforts at the US Department of Veterans Administration (VA), we discuss the need for the heterogeneous data store consisting of the large relational data warehouse, an image and text datastore, and a peta-scale genomic repository. The VA's heterogeneous datastore would, to a larger or smaller degree, follow the architecturalmore » blueprint proposed by the polystore architecture. To this end, we discuss the current state of the data architecture at VA, architectural alternatives for development of the heterogeneous datastore, the anticipated challenges, and the drawbacks and benefits of adopting the polystore architecture.« less

Gamma-ray flares from the Crab Nebula.

PubMed

Abdo, A A; Ackermann, M; Ajello, M; Allafort, A; Baldini, L; Ballet, J; Barbiellini, G; Bastieri, D; Bechtol, K; Bellazzini, R; Berenji, B; Blandford, R D; Bloom, E D; Bonamente, E; Borgland, A W; Bouvier, A; Brandt, T J; Bregeon, J; Brez, A; Brigida, M; Bruel, P; Buehler, R; Buson, S; Caliandro, G A; Cameron, R A; Cannon, A; Caraveo, P A; Casandjian, J M; Çelik, Ö; Charles, E; Chekhtman, A; Cheung, C C; Chiang, J; Ciprini, S; Claus, R; Cohen-Tanugi, J; Costamante, L; Cutini, S; D'Ammando, F; Dermer, C D; de Angelis, A; de Luca, A; de Palma, F; Digel, S W; do Couto e Silva, E; Drell, P S; Drlica-Wagner, A; Dubois, R; Dumora, D; Favuzzi, C; Fegan, S J; Ferrara, E C; Focke, W B; Fortin, P; Frailis, M; Fukazawa, Y; Funk, S; Fusco, P; Gargano, F; Gasparrini, D; Gehrels, N; Germani, S; Giglietto, N; Giordano, F; Giroletti, M; Glanzman, T; Godfrey, G; Grenier, I A; Grondin, M-H; Grove, J E; Guiriec, S; Hadasch, D; Hanabata, Y; Harding, A K; Hayashi, K; Hayashida, M; Hays, E; Horan, D; Itoh, R; Jóhannesson, G; Johnson, A S; Johnson, T J; Khangulyan, D; Kamae, T; Katagiri, H; Kataoka, J; Kerr, M; Knödlseder, J; Kuss, M; Lande, J; Latronico, L; Lee, S-H; Lemoine-Goumard, M; Longo, F; Loparco, F; Lubrano, P; Madejski, G M; Makeev, A; Marelli, M; Mazziotta, M N; McEnery, J E; Michelson, P F; Mitthumsiri, W; Mizuno, T; Moiseev, A A; Monte, C; Monzani, M E; Morselli, A; Moskalenko, I V; Murgia, S; Nakamori, T; Naumann-Godo, M; Nolan, P L; Norris, J P; Nuss, E; Ohsugi, T; Okumura, A; Omodei, N; Ormes, J F; Ozaki, M; Paneque, D; Parent, D; Pelassa, V; Pepe, M; Pesce-Rollins, M; Pierbattista, M; Piron, F; Porter, T A; Rainò, S; Rando, R; Ray, P S; Razzano, M; Reimer, A; Reimer, O; Reposeur, T; Ritz, S; Romani, R W; Sadrozinski, H F-W; Sanchez, D; Saz Parkinson, P M; Scargle, J D; Schalk, T L; Sgrò, C; Siskind, E J; Smith, P D; Spandre, G; Spinelli, P; Strickman, M S; Suson, D J; Takahashi, H; Takahashi, T; Tanaka, T; Thayer, J B; Thompson, D J; Tibaldo, L; Torres, D F; Tosti, G; Tramacere, A; Troja, E; Uchiyama, Y; Vandenbroucke, J; Vasileiou, V; Vianello, G; Vitale, V; Wang, P; Wood, K S; Yang, Z; Ziegler, M

2011-02-11

A young and energetic pulsar powers the well-known Crab Nebula. Here, we describe two separate gamma-ray (photon energy greater than 100 mega-electron volts) flares from this source detected by the Large Area Telescope on board the Fermi Gamma-ray Space Telescope. The first flare occurred in February 2009 and lasted approximately 16 days. The second flare was detected in September 2010 and lasted approximately 4 days. During these outbursts, the gamma-ray flux from the nebula increased by factors of four and six, respectively. The brevity of the flares implies that the gamma rays were emitted via synchrotron radiation from peta-electron-volt (10(15) electron volts) electrons in a region smaller than 1.4 × 10(-2) parsecs. These are the highest-energy particles that can be associated with a discrete astronomical source, and they pose challenges to particle acceleration theory.

SWIFT: SPH With Inter-dependent Fine-grained Tasking

NASA Astrophysics Data System (ADS)

Schaller, Matthieu; Gonnet, Pedro; Chalk, Aidan B. G.; Draper, Peter W.

2018-05-01

SWIFT runs cosmological simulations on peta-scale machines for solving gravity and SPH. It uses the Fast Multipole Method (FMM) to calculate gravitational forces between nearby particles, combining these with long-range forces provided by a mesh that captures both the periodic nature of the calculation and the expansion of the simulated universe. SWIFT currently uses a single fixed but time-variable softening length for all the particles. Many useful external potentials are also available, such as galaxy haloes or stratified boxes that are used in idealised problems. SWIFT implements a standard LCDM cosmology background expansion and solves the equations in a comoving frame; equations of state of dark-energy evolve with scale-factor. The structure of the code allows implementation for modified-gravity solvers or self-interacting dark matter schemes to be implemented. Many hydrodynamics schemes are implemented in SWIFT and the software allows users to add their own.

Method development and validation for measuring the particle size distribution of pentaerythritol tetranitrate (PETN) powders.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Young, Sharissa Gay

2005-09-01

Currently, the critical particle properties of pentaerythritol tetranitrate (PETN) that influence deflagration-to-detonation time in exploding bridge wire detonators (EBW) are not known in sufficient detail to allow development of a predictive failure model. The specific surface area (SSA) of many PETN powders has been measured using both permeametry and gas absorption methods and has been found to have a critical effect on EBW detonator performance. The permeametry measure of SSA is a function of particle shape, packed bed pore geometry, and particle size distribution (PSD). Yet there is a general lack of agreement in PSD measurements between laboratories, raising concernsmore » regarding collaboration and complicating efforts to understand changes in EBW performance related to powder properties. Benchmarking of data between laboratories that routinely perform detailed PSD characterization of powder samples and the determination of the most appropriate method to measure each PETN powder are necessary to discern correlations between performance and powder properties and to collaborate with partnering laboratories. To this end, a comparison was made of the PSD measured by three laboratories using their own standard procedures for light scattering instruments. Three PETN powder samples with different surface areas and particle morphologies were characterized. Differences in bulk PSD data generated by each laboratory were found to result from variations in sonication of the samples during preparation. The effect of this sonication was found to depend on particle morphology of the PETN samples, being deleterious to some PETN samples and advantageous for others in moderation. Discrepancies in the submicron-sized particle characterization data were related to an instrument-specific artifact particular to one laboratory. The type of carrier fluid used by each laboratory to suspend the PETN particles for the light scattering measurement had no consistent effect on the resulting PSD data. Finally, the SSA of the three powders was measured using both permeametry and gas absorption methods, enabling the PSD to be linked to the SSA for these PETN powders. Consistent characterization of other PETN powders can be performed using the appropriate sample-specific preparation method, so that future studies can accurately identify the effect of changes in the PSD on the SSA and ultimately model EBW performance.« less

Responses of Vascular Endothelial Cells to Photoembossed Topographies on Poly(Methyl Methacrylate) Films

PubMed Central

Qiu, Lin; Hughes-Brittain, Nanayaa F.; Bastiaansen, Cees W. M.; Peijs, Ton; Wang, Wen

2016-01-01

Failures of vascular grafts are normally caused by the lack of a durable and adherent endothelium covering the graft which leads to thrombus and neointima formation. A promising approach to overcome these issues is to create a functional, quiescent monolayer of endothelial cells on the surface of implants. The present study reports for the first time on the use of photoembossing as a technique to create polymer films with different topographical features for improved cell interaction in biomedical applications. For this, a photopolymer is created by mixing poly(methyl methacrylate) (PMMA) and trimethylolpropane ethoxylate triacrylate (TPETA) at a 1:1 ratio. This photopolymer demonstrated an improvement in biocompatibility over PMMA which is already known to be biocompatible and has been extensively used in the biomedical field. Additionally, photoembossed films showed significantly improved cell attachment and proliferation compared to their non-embossed counterparts. Surface texturing consisted of grooves of different pitches (6, 10, and 20 µm) and heights (1 µm and 2.5 µm). The 20 µm pitch photoembossed films significantly accelerated cell migration in a wound-healing assay, while films with a 6 µm pitch inhibited cells from detaching. Additionally, the relief structure obtained by photoembossing also changed the surface wettability of the substrates. Photoembossed PMMA-TPETA systems benefited from this change as it improved their water contact angle to around 70°, making it well suited for cell adhesion. PMID:27941669

Electron beam initiated modification of acrylic elastomer in presence of polyfunctional monomers

NASA Astrophysics Data System (ADS)

Vijayabaskar, V.; Bhattacharya, S.; Tikku, V. K.; Bhowmick, Anil K.

2004-12-01

The structural changes of an acrylic rubber (ACM) in presence and absence of polyfunctional monomers like trimethylolpropane triacrylate, tripropyleneglycol diacrylate, trimethylolmethane tetraacrylate and trimethylolpropane trimethacrylate at different doses of electron beam (EB) irradiations were investigated with the help of FTIR spectroscopy (in the attenuated total reflectance mode) and sol-gel analysis. As the radiation dose increases, the concentration of carbonyl group increases in the ACM rubber due to aerial oxidation. This is corroborated from the increase in the absorbance values at 1734 and 1160 cm -1, which are due to carbonyl and C-O-C stretching frequencies, respectively. The increase in crosslinking is revealed by the increase in percentage gel content with radiation dose. The lifetime of spurs formed and the critical dose, an important criterion for overlapping of spurs have been determined for both grafted and ungrafted ACM rubber using a mathematical model. The predominance of crosslinking by electronic stopping with energetic EB projectile and the increase in effective radius of crosslinking have also been verified by this model. The doses at which the synergistic occurrence of both dislinking and endlinking steps originate have been calculated using linear energy transfer of EB. The ratio of scissioning to crosslinking for ACM rubber has been determined by using Charlesby-Pinner equation. The mechanical properties have been studied for different modified and unmodified systems and the tensile strength is found to increase with grafting of polyfunctional monomers.

Microenergetic Shock Initiation Studies on Deposited Films of PETN

NASA Astrophysics Data System (ADS)

Tappan, Alexander S.; Wixom, Ryan R.; Trott, Wayne M.; Long, Gregory T.; Knepper, Robert; Brundage, Aaron L.; Jones, David A.

2009-06-01

Films of the high explosive PETN (pentaerythritol tetranitrate) up to 500-μm thick have been deposited through physical vapor deposition, with the intent of creating well-defined samples for shock-initiation studies. PETN films were characterized with surface profilometry, scanning electron microscopy, x-ray diffraction, and focused ion beam nanotomography. These high-density films were subjected to strong shocks in both the in-plane and out-of-plane orientations. Initiation behavior was monitored with high-speed framing and streak camera photography. Direct initiation with a donor explosive (either RDX with binder, or CL-20 with binder) was possible in both orientations, but with the addition of a thin aluminum buffer plate (in-plane configuration only), initiation proved to be difficult due to the attenuated shock and the high density of the PETN films. Mesoscale models of microenergetic samples were created using the shock physics code CTH and compared with experimental results. The results of these experiments will be discussed in the context of small sample geometry, deposited film morphology, and density.

Minimizing thermal degradation in gas chromatographic quantitation of pentaerythritol tetranitrate.

PubMed

Lubrano, Adam L; Field, Christopher R; Newsome, G Asher; Rogers, Duane A; Giordano, Braden C; Johnson, Kevin J

2015-05-15

An analytical method for establishing calibration curves for the quantitation of pentaerythriol tetranitrate (PETN) from sorbent-filled thermal desorption tubes by gas chromatography with electron capture detection (TDS-GC-ECD) was developed. As PETN has been demonstrated to thermally degrade under typical GC instrument conditions, peaks corresponding to both PETN degradants and molecular PETN are observed. The retention time corresponding to intact PETN was verified by high-resolution mass spectrometry with a flowing atmospheric pressure afterglow (FAPA) ionization source, which enabled soft ionization of intact PETN eluting the GC and subsequent accurate-mass identification. The GC separation parameters were transferred to a conventional GC-ECD instrument where analytical method-induced PETN degradation was further characterized and minimized. A method calibration curve was established by direct liquid deposition of PETN standard solutions onto the glass frit at the head of sorbent-filled thermal desorption tubes. Two local, linear relationships between detector response and PETN concentration were observed, with a total dynamic range of 0.25-25ng. Published by Elsevier B.V.

Effect of clays on the fire-retardant properties of a polyethylenic copolymer containing intumescent formulation

PubMed Central

Ribeiro, Simone P S; Estevão, Luciana R M; Nascimento, Regina S V

2008-01-01

Organophilic clay particles were added to a standard intumescent formulation and, since the role of clay expansion or intercalation is still a matter of much controversy, several clays with varying degrees of interlayer distances were evaluated. The composites were obtained by blending the nanostructured clay and the intumescent system with a polyethylenic copolymer. The flame-retardant properties of the materials were evaluated by the limiting oxygen index (LOI), the UL-94 rating and thermogravimetric analysis (TGA). The results showed that the addition of highly expanded clays to the ammonium polyphosphate and pentaerythritol formulation does not significantly increase the flame retardancy of the mixture, when measured by the LOI and UL-94. However, when clays with smaller basal distances were added to the intumescent formulation, a synergistic effect was observed. In contrast, the simple addition of clays to the copolymer, without the intumescent formulation, did not increase the fire retardance of the materials. PMID:27877975

DOE Office of Scientific and Technical Information (OSTI.GOV)

Myers, Thomas Winfield; Brown, Kathryn Elizabeth; Chavez, David E.

Here, the synthesis and characterization of new 1,2,4-triazolyl and 4-nitro-pyrazolyl substituted tetrazine ligands has been achieved. The strongly electron deficient 1,2,4-triazolyl substituted ligands did not coordinate Fe(II) metal centers, while the mildly electron deficient 4-nitro-pyrazolyl substituted ligands did coordinate Fe(II) metal centers in a 2:1 ratio of ligand to metal. The thermal stability and mechanical sensitivity characteristics of the complexes are similar to the conventional explosive pentaerythritol tetranitrate. The complexes had strong absorption in the visible region of the spectrum that extended into the near-infrared. In spite of having improved oxygen balances, increased mechanical sensitivity, and similar absorption of NIRmore » light to recently reported Fe(II) tetrazine complexes, these newly synthesized explosives were more difficult to initiate with Nd:YAG pulsed laser light. More specifically, the complexes required lower densities (0.9 g/cm 3) to initiate at the same threshold utilized to initiate previous materials at higher densities (1.05 g/cm 3).« less

An oxygen-insensitive degradable resist for fabricating metallic patterns on highly curved surfaces by UV-nanoimprint lithography.

PubMed

Hu, Xin; Huang, Shisong; Gu, Ronghua; Yuan, Changsheng; Ge, Haixiong; Chen, Yanfeng

2014-10-01

In this paper, an oxygen-insensitive degradable resist for UV-nanoimprint is designed, com-prising a polycyclic degradable acrylate monomer, 2,10-diacryloyloxymethyl-1,4,9,12-tetraoxa-spiro [4.2.4.2] tetradecane (DAMTT), and a multifunctional thiol monomer pentaerythritol tetra(3-mercaptopropionate) (PETMP). The resist can be quickly UV-cured in the air atmosphere and achieve a high monomer conversion of over 98%, which greatly reduce the adhesion force between the resist and the soft mold. High conversion, in company with an adequate Young's modulus (about 1 GPa) and an extremely low shrinkage (1.34%), promises high nanoimprint resolution of sub-50 nm. The cross-linked resist is able to break into linear molecules in a hot acid solvent. As a result, metallic patterns are fabricated on highly curved surfaces via the lift off process without the assistance of a thermoplastic polymer layer. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High explosive spot test analyses of samples from Operable Unit (OU) 1111

DOE Office of Scientific and Technical Information (OSTI.GOV)

McRae, D.; Haywood, W.; Powell, J.

1995-01-01

A preliminary evaluation has been completed of environmental contaminants at selected sites within the Group DX-10 (formally Group M-7) area. Soil samples taken from specific locations at this detonator facility were analyzed for harmful metals and screened for explosives. A sanitary outflow, a burn pit, a pentaerythritol tetranitrate (PETN) production outflow field, an active firing chamber, an inactive firing chamber, and a leach field were sampled. Energy dispersive x-ray fluorescence (EDXRF) was used to obtain semi-quantitative concentrations of metals in the soil. Two field spot-test kits for explosives were used to assess the presence of energetic materials in the soilmore » and in items found at the areas tested. PETN is the major explosive in detonators manufactured and destroyed at Los Alamos. No measurable amounts of PETN or other explosives were detected in the soil, but items taken from the burn area and a high-energy explosive (HE)/chemical sump were contaminated. The concentrations of lead, mercury, and uranium are given.« less

Trace explosives sensor testbed (TESTbed)

NASA Astrophysics Data System (ADS)

Collins, Greg E.; Malito, Michael P.; Tamanaha, Cy R.; Hammond, Mark H.; Giordano, Braden C.; Lubrano, Adam L.; Field, Christopher R.; Rogers, Duane A.; Jeffries, Russell A.; Colton, Richard J.; Rose-Pehrsson, Susan L.

2017-03-01

A novel vapor delivery testbed, referred to as the Trace Explosives Sensor Testbed, or TESTbed, is demonstrated that is amenable to both high- and low-volatility explosives vapors including nitromethane, nitroglycerine, ethylene glycol dinitrate, triacetone triperoxide, 2,4,6-trinitrotoluene, pentaerythritol tetranitrate, and hexahydro-1,3,5-trinitro-1,3,5-triazine. The TESTbed incorporates a six-port dual-line manifold system allowing for rapid actuation between a dedicated clean air source and a trace explosives vapor source. Explosives and explosives-related vapors can be sourced through a number of means including gas cylinders, permeation tube ovens, dynamic headspace chambers, and a Pneumatically Modulated Liquid Delivery System coupled to a perfluoroalkoxy total-consumption microflow nebulizer. Key features of the TESTbed include continuous and pulseless control of trace vapor concentrations with wide dynamic range of concentration generation, six sampling ports with reproducible vapor profile outputs, limited low-volatility explosives adsorption to the manifold surface, temperature and humidity control of the vapor stream, and a graphical user interface for system operation and testing protocol implementation.

Surface-modified multifunctional MIP nanoparticles

PubMed Central

Moczko, Ewa; Poma, Alessandro; Guerreiro, Antonio; de Vargas Sansalvador, Isabel Perez; Caygill, Sarah; Canfarotta, Francesco; Whitcombe, Michael J.; Piletsky, Sergey

2015-01-01

The synthesis of core-shell molecularly imprinted polymer nanoparticles (MIP NPs) has been performed using a novel solid-phase approach on immobilised templates. The same solid phase also acts as protective functionality for high affinity binding sites during subsequent derivatisation/shell formation. This procedure allows for the rapid synthesis, controlled separation and purification of high-affinity materials, with each production cycle taking just 2 hours. The aim of this approach is to synthesise uniformly-sized imprinted materials at the nanoscale which can be readily grafted with various polymers without affecting their affinity and specificity. For demonstration purposes we grafted anti-melamine MIP NPs with coatings which introduce the following surface characteristics: high polarity (PEG methacrylate); electro-activity (vinyl ferrocene); fluorescence (eosin acrylate); thiol groups (pentaerythritol tetrakis(3-mercaptopropionate)). The method has broad applicability and can be used to produce multifunctional imprinted nanoparticles with potential for further application in the biosensors, diagnostics and biomedical fields and as an alternative to natural receptors. PMID:23503559

Composition and biodegradation of a synthetic oil spilled on the perennial ice cover of Lake Fryxell, Antarctica.

PubMed

Jaraula, Caroline M B; Kenig, Fabien; Doran, Peter T; Priscu, John C; Welch, Kathleen A

2009-04-15

A helicopter crashed in January 2003 on the 5 m-thick perennial ice cover of Lake Fryxell, spilling synthetic turbine oil Aeroshell 500. Molecular compositions of the oils were analyzed by gas chromatography-mass spectrometry and compared to the composition of contaminants in ice, meltwater, and sediments collected a year after the accident. Aeroshell 500 is based on C20-C33 Pentaerythritol triesters (PET) with C5-C10 fatty acids susbstituents and contain a number of antioxidant additives, such as tricresyl phosphates. Biodegradation of this oil in the ice cover occurs when sediments are present PETs with short fatty acids substituents are preferentially degraded, whereas long chain fatty acids seem to hinder esters from hydrolysis by esterase derived from the microbial assemblage. It remains to be seen if the microbial ecosystem can degrade tricresyl phosphates. These more recalcitrant PET species and tricresyl phosphates are likely to persist and comprise the contaminants that may eventually cross the ice cover to reach the pristine lake water.

Modular reflector concept study

NASA Technical Reports Server (NTRS)

Vaughan, D. H.

1981-01-01

A study was conducted to evaluate the feasibility of space erecting a 100 meter paraboloidal radio frequency reflector by joining a number of individually deployed structural modules. Three module design concepts were considered: (1) the deployable cell module (DCM); (2) the modular paraboloidal erectable truss antenna (Mod-PETA); and (3) the modular erectable truss antenna (META). With the space shuttle (STS) as the launch system, the methodology of packaging and stowing in the orbiter, and of dispensing, deploying and joining, in orbit, were studied and the necessary support equipment identified. The structural performance of the completed reflectors was evaluated and their overall operational capability and feasibility were evaluated and compared. The potential of the three concepts to maintain stable shape in the space environment was determined. Their ability to operate at radio frequencies of 1 GHz and higher was assessed assuming the reflector surface to consist of a number of flat, hexagonal facets. A parametric study was performed to determine figure degradation as a function of reflector size, flat facet size, and f/D ratio.

James Clerk Maxwell Prize Address: High Intensity Laser Propagation and Interactions

NASA Astrophysics Data System (ADS)

Sprangle, Phillip

2013-10-01

High intensity laser radiation sources cover a wide range of parameters, e.g., peak powers from tera to peta watts, pulse lengths from pico to femto seconds, repetition rates ranging from kilo to mega hertz and average powers of many tens of watts. This talk will cover, among other things, some of the unique physical processes which result when high intensity laser radiation interacts with gases and plasmas. One of the interesting topics to be discussed is the propagation of these laser pulses in a turbulent atmosphere which results in a multitude of coupled linear and nonlinear processes including filamentation and scintillation. Phase conjugation techniques to reduce the effects of atmospheric turbulence (scintillation) will be described. This talk will also discuss a range of potential applications of these high intensity lasers, including: electron acceleration in spatially periodic and tapered plasma channels, detection of radioactive material using electromagnetic signatures, atmospheric lasing of N2 molecules, as well as incoherent and coherent x-ray generation mechanisms. Research supported by NRL, ONR and UMD.

Multi-petascale highly efficient parallel supercomputer

DOEpatents

Asaad, Sameh; Bellofatto, Ralph E.; Blocksome, Michael A.; Blumrich, Matthias A.; Boyle, Peter; Brunheroto, Jose R.; Chen, Dong; Cher, Chen -Yong; Chiu, George L.; Christ, Norman; Coteus, Paul W.; Davis, Kristan D.; Dozsa, Gabor J.; Eichenberger, Alexandre E.; Eisley, Noel A.; Ellavsky, Matthew R.; Evans, Kahn C.; Fleischer, Bruce M.; Fox, Thomas W.; Gara, Alan; Giampapa, Mark E.; Gooding, Thomas M.; Gschwind, Michael K.; Gunnels, John A.; Hall, Shawn A.; Haring, Rudolf A.; Heidelberger, Philip; Inglett, Todd A.; Knudson, Brant L.; Kopcsay, Gerard V.; Kumar, Sameer; Mamidala, Amith R.; Marcella, James A.; Megerian, Mark G.; Miller, Douglas R.; Miller, Samuel J.; Muff, Adam J.; Mundy, Michael B.; O'Brien, John K.; O'Brien, Kathryn M.; Ohmacht, Martin; Parker, Jeffrey J.; Poole, Ruth J.; Ratterman, Joseph D.; Salapura, Valentina; Satterfield, David L.; Senger, Robert M.; Smith, Brian; Steinmacher-Burow, Burkhard; Stockdell, William M.; Stunkel, Craig B.; Sugavanam, Krishnan; Sugawara, Yutaka; Takken, Todd E.; Trager, Barry M.; Van Oosten, James L.; Wait, Charles D.; Walkup, Robert E.; Watson, Alfred T.; Wisniewski, Robert W.; Wu, Peng

2015-07-14

A Multi-Petascale Highly Efficient Parallel Supercomputer of 100 petaOPS-scale computing, at decreased cost, power and footprint, and that allows for a maximum packaging density of processing nodes from an interconnect point of view. The Supercomputer exploits technological advances in VLSI that enables a computing model where many processors can be integrated into a single Application Specific Integrated Circuit (ASIC). Each ASIC computing node comprises a system-on-chip ASIC utilizing four or more processors integrated into one die, with each having full access to all system resources and enabling adaptive partitioning of the processors to functions such as compute or messaging I/O on an application by application basis, and preferably, enable adaptive partitioning of functions in accordance with various algorithmic phases within an application, or if I/O or other processors are underutilized, then can participate in computation or communication nodes are interconnected by a five dimensional torus network with DMA that optimally maximize the throughput of packet communications between nodes and minimize latency.

Modeling Cardiac Electrophysiology at the Organ Level in the Peta FLOPS Computing Age

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mitchell, Lawrence; Bishop, Martin; Hoetzl, Elena

2010-09-30

Despite a steep increase in available compute power, in-silico experimentation with highly detailed models of the heart remains to be challenging due to the high computational cost involved. It is hoped that next generation high performance computing (HPC) resources lead to significant reductions in execution times to leverage a new class of in-silico applications. However, performance gains with these new platforms can only be achieved by engaging a much larger number of compute cores, necessitating strongly scalable numerical techniques. So far strong scalability has been demonstrated only for a moderate number of cores, orders of magnitude below the range requiredmore » to achieve the desired performance boost.In this study, strong scalability of currently used techniques to solve the bidomain equations is investigated. Benchmark results suggest that scalability is limited to 512-4096 cores within the range of relevant problem sizes even when systems are carefully load-balanced and advanced IO strategies are employed.« less

Rational Design of a New Class of Toll-Like Receptor 4 (TLR4) Tryptamine Related Agonists by Means of the Structure- and Ligand-Based Virtual Screening for Vaccine Adjuvant Discovery.

PubMed

Honegr, Jan; Dolezal, Rafael; Malinak, David; Benkova, Marketa; Soukup, Ondrej; Almeida, Joyce S F D de; Franca, Tanos C C; Kuca, Kamil; Prymula, Roman

2018-01-04

In order to identify novel lead structures for human toll-like receptor 4 ( h TLR4) modulation virtual high throughput screening by a peta-flops-scale supercomputer has been performed. Based on the in silico studies, a series of 12 compounds related to tryptamine was rationally designed to retain suitable molecular geometry for interaction with the h TLR4 binding site as well as to satisfy general principles of drug-likeness. The proposed compounds were synthesized, and tested by in vitro and ex vivo experiments, which revealed that several of them are capable to stimulate h TLR4 in vitro up to 25% activity of Monophosphoryl lipid A. The specific affinity of the in vitro most potent substance was confirmed by surface plasmon resonance direct-binding experiments. Moreover, two compounds from the series show also significant ability to elicit production of interleukin 6.

Rational design of novel TLR4 ligands by in silico screening and their functional and structural characterization in vitro.

PubMed

Honegr, Jan; Malinak, David; Dolezal, Rafael; Soukup, Ondrej; Benkova, Marketa; Hroch, Lukas; Benek, Ondrej; Janockova, Jana; Kuca, Kamil; Prymula, Roman

2018-02-25

The purpose of this study was to identify new small molecules that possess activity on human toll-like receptor 4 associated with the myeloid differentiation protein 2 (hTLR4/MD2). Following current rational drug design principles, we firstly performed a ligand and structure based virtual screening of more than 130 000 compounds to discover until now unknown class of hTLR4/MD2 modulators that could be used as novel type of immunologic adjuvants. The core of the in silico study was molecular docking of flexible ligands in a partially flexible hTLR4/MD2 receptor model using a peta-flops-scale supercomputer. The most promising substances resulting from this study, related to anthracene-succimide hybrids, were synthesized and tested. The best prepared candidate exhibited 80% of Monophosphoryl Lipid A in vitro agonistic activity in cell lines expressing hTLR4/MD2. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

The use of social media and open data in promoting civic co-management: case of Jakarta

NASA Astrophysics Data System (ADS)

Widyanarko, Pritta A.

2018-05-01

Abstract. With the high number of population and high use of social media, residents willingly share information in the digital world. While cities are sometimes seen as data-scarce, this digital platform produces informal and scattered, but also valuable data. One way to prepare for co-management during disaster situations is to extend these informal networks to include a channel between residents and government agencies. The platform PetaBencana.id crowd-sources these actual and on-ground observations from residents on social media and instant messaging, integrates the informal and formal disaster-related-data, gives the residents access to the same tool used by the government, and provides an interface that answers to residents and government’s needs; thus making the information more useful in co-managing the city during disaster situation. More information-based decisions can be made by both the residents and government through improved situational knowledge, resulting in better disaster response and resilience of the city.

Phase diagram calculations and high pressure Raman spectroscopy studies of organic "plastic crystal" thermal energy storage materials

NASA Astrophysics Data System (ADS)

Chellappa, Raja S.

This dissertation presents the phase diagram calculations and high pressure Raman spectroscopy studies on organic "plastic crystal" thermal storage materials. The organic "plastic crystals" that were studied include pentaerythritol [PE:C(CH 2OH)4], neopentylglycol [NPG:(CH3)2C(CH 2OH)2], tris(hydroxymethyl)-aminomethane [TRIS:(NH2 )C(CH2OH)3], and 2-amino-2-methyl-1,3-propanediol [AMPL: (NH2)(CH3)C(CH2OH)2]. Thermodynamic optimization of the experimental data of AMPL-NPG and PE-AMPL binary system was performed and the calculated phase diagrams are presented. A preliminary calculated phase diagram of the TRIS-NPG binary system is also presented. A thorough reevaluation of the existing calorimetric and x-ray diffraction data of the PE-AMPL binary system is also presented. This analysis resulted in the correct interpretation of the phase boundaries and a revised phase diagram has been drawn. The results of high pressure Raman spectroscopy experiments on neopentylglycol and pentaerythritol presented. The phase transformation pressures were determined by analyzing the frequency shifts as a function of pressure as well as the changes in the internal modes of vibration for these compounds. A simplified assignment of the vibrational modes for NPG at ambient pressure is presented. The results indicate experiments were carried out using Diamond Anvil Cell (DAC) and the pressure induced transformations were studied by Raman spectroscopy. In NPG, a phase transition occurs at ˜3.6 GPa from Phase I (Monoclinic) to Phase II (unknown structure). In PE, the proposed phase transformation pressures are ˜4.8 GPa (Phase I to Phase II), ˜6.9 GPa (Phase II to Phase III), ˜9.5 GPa (Phase III to Phase IV), and ˜15 GPa (Phase IV to Amorphous). The results of a critical assessment of the vapor pressure data of solid metal carbonyls. The vapor pressure data of Chromium Carbonyl (Cr(CO)6), Tungsten Carbonyl (W(CO)6 ), Osmium Carbonyl (Os3(CO)12), Molybdenum Carbonyl (MO(CO)6). Rhenium Carbonyl (Re2(CO)10), and Manganese Carbonyl (Mn(CO)5) were assessed using the "Oonk Methodology". The sublimation properties using the assessed data (Delta subGo,DeltasubH o and Deltasub Cop,m ) of these compounds have been evaluated and a discussion on the mutual consistency of various data sets for each compound over a wide range of temperature is also presented.

Characterization of electron-beam-modified surface coated clay fillers and their influence on physical properties of rubbers

NASA Astrophysics Data System (ADS)

Ray, Sudip; Bhowmick, Anil K.; Sarma, K. S. S.; Majali, A. B.; Tikku, V. K.

2002-12-01

A novel process of surface modification of clay filler has been developed by coating this with an acrylate monomer, trimethylol propane triacrylate (TMPTA) or a silane coupling agent, triethoxy vinyl silane (TEVS) followed by electron beam irradiation. Characterization of these surface modified fillers has been carried out by Fourier-transform infrared analysis (FTIR), electron spectroscopy for chemical analysis (ESCA), wettability by dynamic wicking method measuring the rise of a liquid through a filler-packed capillary tube and water flotation test, scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), thermogravimetric analysis (TGA), and X-ray diffraction (XRD). Presence of the acrylate and the silane coupling agent on the modified fillers has been confirmed from FTIR, ESCA, and EDX studies, which has also been supported by TGA studies. The contact angle measurement by dynamic wicking method suggests improvement in hydrophobicity of the treated fillers, which is supported by water flotation test especially in the case of silanized clay. However, XRD studies demonstrate that the entire modification process does not affect the bulk properties of the fillers. Finally, both unmodified and modified clay fillers have been incorporated in styrene butadiene rubber (SBR) and nitrile rubber (NBR). Rheometric and mechanical properties reveal that there is a definite improvement using these modified fillers specially in the case of silanized clay compared to the control sample, probably due to successful enhancement in interaction between the treated clay and the base polymer.

Two decades of occupational (meth)acrylate patch test results and focus on isobornyl acrylate.

PubMed

Christoffers, Wietske A; Coenraads, Pieter-Jan; Schuttelaar, Marie-Louise A

2013-08-01

Acrylates constitute an important cause of occupational contact dermatitis. Isobornyl acrylate sensitization has been reported in only 2 cases. We encountered an industrial process operator with occupational contact dermatitis caused by isobornyl acrylate. (i) To investigate whether it is relevant to add isobornyl acrylate to the (meth)acrylate test series. (ii) To report patients with (meth)acrylate contact allergy at an occupational dermatology clinic. Our patch test database was screened for positive reactions to (meth)acrylates between 1993 and 2012. A selected group of 14 patients was tested with an isobornyl acrylate dilution series: 0.3%, 0.1%, 0.033%, and 0.01%. Readings were performed on D2, D3, and D7. One hundred and fifty-one patients were tested with our (meth)acrylate series; 24 had positive reactions. Most positive reactions were to 2-hydroxypropyl acrylate, 2-hydroxyethyl acrylate, 2-hydroxypropyl methacrylate, and diethyleneglycol diacrylate. Hypothetical screening with 2-hydroxypropyl acrylate, ethyleneglycol dimethacrylate, ethoxylated bisphenol A glycol dimethacrylate and trimethylolpropane triacrylate identified 91.7% of the 24 patients. No positive reactions were observed in 14 acrylate-positive patients tested with the isobornyl acrylate dilution series. The 0.3% isobornyl acrylate concentration induced irritant reactions in 3 patients. We report a rare case of allergic contact dermatitis caused by isobornyl acrylate. However, this study provides insufficient support for isobornyl acrylate to be added to a (meth)acrylate series. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Multidose Preservative Free Eyedrops by Selective Removal of Benzalkonium Chloride from Ocular Formulations.

PubMed

Hsu, Kuan-Hui; Gupta, Karishma; Nayaka, Harish; Donthi, Aashrit; Kaul, Siddarth; Chauhan, Anuj

2017-12-01

About 70% of eye drops contain benzalkonium chloride (BAK) to maintain sterility. BAK is an effective preservative but it can cause irritation and toxicity. We propose to mitigate ocular toxicity without compromising sterility by incorporating a filter into an eye drop bottle to selectively remove BAK during the process of drop instillation. The filter is a packed bed of particles made from poly(2-hydroxyethyl methacrylate) (pHEMA), which is a common ophthalmic material. We showed that pHEMA particle prepared by using ethoxylated trimethylolpropane triacrylate as crosslinker can be incorporated into a modified eyedrop bottle tip to selectively remove the preservative as the formulation is squeezed out of the bottle. Hydraulic permeability of the plug is measured to determine the resistance to eye drop squeezing, and % removal of BAK and drugs are determined. The modified tip has a hydraulic permeability of about 2 Darcy, which allows eyedrops formulations to flow through without excessive resistance. The tip is designed such that the patients can create an eyedrop of solution of 1-10 cP viscosity in 4 s with a nominal pressure. During this short contact time, the packed particles removed nearly 100% of benzalkonium chloride (BAK) from a 15 mL, 0.012% BAK solution but have only minimal impact on the concentration of contained active components. Our novel design can eliminate the preservative induced toxicity from eye drops thereby impacting hundreds of millions of patients with chronic ophthalmic diseases like glaucoma and dry eyes.

Superhydrophobic hybrid inorganic-organic thiol-ene surfaces fabricated via spray-deposition and photopolymerization.

PubMed

Sparks, Bradley J; Hoff, Ethan F T; Xiong, Li; Goetz, James T; Patton, Derek L

2013-03-13

We report a simple and versatile method for the fabrication of superhydrophobic inorganic-organic thiol-ene coatings via sequential spray-deposition and photopolymerization under ambient conditions. The coatings are obtained by spray-deposition of UV-curable hybrid inorganic-organic thiol-ene resins consisting of pentaerythritol tetra(3-mercaptopropionate) (PETMP), triallyl isocyanurate (TTT), 2,4,6,8-tetramethyl-2,4,6,8-tetravinylcyclotetrasiloxane (TMTVSi), and hydrophobic fumed silica nanoparticles. The spray-deposition process and nanoparticle agglomeration/dispersion provide surfaces with hierarchical morphologies exhibiting both micro- and nanoscale roughness. The wetting behavior, dependent on the concentration of TMTVSi and hydrophobic silica nanoparticles, can be varied over a broad range to ultimately provide coatings with high static water contact angles (>150°), low contact angle hysteresis, and low roll off angles (<5°). The cross-linked thiol-ene coatings are solvent resistant, stable at low and high pH, and maintain superhydrophobic wetting behavior after extended exposure to elevated temperatures. We demonstrate the versatility of the spray-deposition and UV-cure process on a variety of substrate surfaces including glass, paper, stone, and cotton fabric.

Electronic tongue for nitro and peroxide explosive sensing.

PubMed

González-Calabuig, Andreu; Cetó, Xavier; Del Valle, Manel

2016-06-01

This work reports the application of a voltammetric electronic tongue (ET) towards the simultaneous determination of both nitro-containing and peroxide-based explosive compounds, two families that represent the vast majority of compounds employed either in commercial mixtures or in improvised explosive devices. The multielectrode array was formed by graphite, gold and platinum electrodes, which exhibited marked mix-responses towards the compounds examined; namely, 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), pentaerythritol tetranitrate (PETN), 2,4,6-trinitrotoluene (TNT), N-methyl-N,2,4,6-tetranitroaniline (Tetryl) and triacetone triperoxide (TATP). Departure information was the set of voltammograms, which were first analyzed by means of principal component analysis (PCA) allowing the discrimination of the different individual compounds, while artificial neural networks (ANNs) were used for the resolution and individual quantification of some of their mixtures (total normalized root mean square error for the external test set of 0.108 and correlation of the obtained vs. expected concentrations comparison graphs r>0.929). Copyright © 2016 Elsevier B.V. All rights reserved.

New challenges and insights in the detection and spectral identification of organic explosives by laser induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

Lucena, P.; Doña, A.; Tobaria, L. M.; Laserna, J. J.

2011-01-01

With the objective of detection and identification of explosives, different organic compounds, including aromatic nitrocompounds, RDX, anthracene, 2,4-diaminotoluene (DAT), 4-methyl-3-nitroaniline (MNA) and pentaerythritol (PENT) have been analyzed by laser induced breakdown spectroscopy (LIBS). To avoid the secondary ionization and to discriminate between the spectral contribution due to air from that of the compound in the plasma generated in air, the emission signatures from atomic lines (C at 247.9 nm, H at 656.3 nm, N at 746.8 nm and O at 777.2 nm) and molecular bands (CN at 388.3 nm and C 2 at 516.5 nm) have been investigated in plasmas generated in air and in helium. The different possible pathways leading to the observation of molecular emissions have been studied, together with a discussion of the most useful tools for the explosives discrimination. Moreover, the effect of the laser fluence on the atomic and molecular emissions and their relationship with the oxygen balance of an organic explosive is presented.

Microwave-assisted synthesis and humidity sensing of nanostructured {alpha}-Fe{sub 2}O{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deshmukh, Rupali G.; Badadhe, Satish S.; Mulla, Imtiaz S.

2009-05-06

Nanocrystalline {alpha}-Fe{sub 2}O{sub 3} has been prepared on a large-scale by a facile microwave-assisted hydrothermal route from a solution of Fe(NO{sub 3}){sub 3}.9H{sub 2}O and pentaerythritol. A systematic study of the morphology, crystallinity and oxidation state of Fe using different characterization techniques, such as transmission electron microscopy, X-ray diffraction, and X-ray photoelectron spectroscopy was performed. It reveals that nanostructured {alpha}-Fe{sub 2}O{sub 3} comprises bundles of nanorods with a rhombohedral crystalline structure. The individual nanorod has 8-10 nm diameter and {approx}50 nm length. The as-prepared nanostructured {alpha}-Fe{sub 2}O{sub 3} (sensor) gives selective response towards humidity. The sensor shows high sensitivity, fastmore » linear response to change in the humidity with almost 100% reproducibility. The sensor works at room temperature and rejuvenates without heat treatment. The as-prepared nanostructured {alpha}-Fe{sub 2}O{sub 3} appears to be a promising humidity sensing material with the potential for commercialization.« less

Materials research for passive solar systems: Solid-state phase-change materials

NASA Astrophysics Data System (ADS)

Benson, D. K.; Webb, J. D.; Burrows, R. W.; McFadden, J. D. O.; Christensen, C.

1985-03-01

A set of solid-state phase-change materials is being evaluated for possible use in passive solar thermal energy storage systems. The most promising materials are organic solid solutions of pentaerythritol (C5H12O4), pentaglycerinve (C5H12O3), and neopentyl glycol (C5H12O2). Solid solution mixtures of these compounds can be tailored so that they exhibit solid-to-solid phase transformations at any desired temperature between 25 C and 188 C, and have latent heats of transformation etween 20 and 70 cal/g. Transformation temperatures, specific heats, and latent heats of transformation have been measured for a number of these materials. Limited cyclic experiments suggest that the solid solutions are stable. These phase-change materials exhibit large amounts of undercooling; however, the addition of certain nucleating agents as particulate dispersions in the solid phase-change material greatly reduces this effect. Computer simulations suggest that the use of an optimized solid-state phase-change material in a Trombe wall could provide better performance than a concrete Trombe wall four times thicker and nine times heavier.

Fire propagation performance of intumescent fire protective coatings using eggshells as a novel biofiller.

PubMed

Yew, M C; Ramli Sulong, N H; Yew, M K; Amalina, M A; Johan, M R

2014-01-01

This paper aims to synthesize and characterize an effective intumescent fire protective coating that incorporates eggshell powder as a novel biofiller. The performances of thermal stability, char formation, fire propagation, water resistance, and adhesion strength of coatings have been evaluated. A few intumescent flame-retardant coatings based on these three ecofriendly fire retardant additives ammonium polyphosphate phase II, pentaerythritol and melamine mixed together with flame-retardant fillers, and acrylic binder have been prepared and designed for steel. The fire performance of the coatings has conducted employing BS 476: Part 6-Fire propagation test. The foam structures of the intumescent coatings have been observed using field emission scanning electron microscopy. On exposure, the coated specimens' B, C, and D had been certified to be Class 0 due to the fact that their fire propagation indexes were less than 12. Incorporation of ecofriendly eggshell, biofiller into formulation D led to excellent performance in fire stopping (index value, (I) = 4.3) and antioxidation of intumescent coating. The coating is also found to be quite effective in water repellency, uniform foam structure, and adhesion strength.

Detonation corner turning in vapor-deposited explosives using the micromushroom test

NASA Astrophysics Data System (ADS)

Tappan, Alexander S.; Yarrington, Cole D.; Knepper, Robert

2017-06-01

Detonation corner turning describes the ability of a detonation wave to propagate into unreacted explosive that is not immediately in the path normal to the wave. The classic example of corner turning is cylindrical and involves a small diameter explosive propagating into a larger diameter explosive as described by Los Alamos' Mushroom test (e.g. (Hill, Seitz et al. 1998)), where corner turning is inferred from optical breakout of the detonation wave. We present a complimentary method to study corner turning in millimeter-scale explosives through the use of vapor deposition to prepare the slab (quasi-2D) analog of the axisymmetric mushroom test. Because the samples are in a slab configuration, optical access to the explosive is excellent and direct imaging of the detonation wave and ``dead zone'' that results during corner turning is possible. Results are compared for explosives that demonstrate a range of behaviors, from pentaerythritol tetranitrate (PETN), which has corner turning properties that are nearly ideal; to HNAB (hexanitroazobenzene), which has corner turning properties that reveal a substantial dead zone. Results are discussed in the context of microstructure and detonation failure thickness.

Synthesis of Cu/SiO2 Core-Shell Particles Using Hyperbranched Polyester as Template and Dispersant

NASA Astrophysics Data System (ADS)

Han, Wensong

2017-07-01

Third-generation hyperbranched polyester (HBPE3) was synthesized by stepwise polymerization with N, N-diethylol-3-amine methylpropionate as AB2 monomer and pentaerythritol as core molecule. Then, Cu particles were prepared by reduction of copper nitrate with ascorbic acid in aqueous solution using HBPE3 as template. Finally, Cu/SiO2 particles were prepared by coating silica on the surface of Cu particles. The structure and morphology of the samples were characterized by Fourier-transform infrared (FT-IR) spectrometry, x-ray diffraction (XRD) analysis, transmission electron microscopy (TEM), scanning electron microscopy (SEM), and thermogravimetric analysis (TGA). The results confirmed the formation of the silica coating on the surface of Cu and that the Cu/SiO2 particles had spherical shape with particle size in the range of 0.8 μm to 2 μm. Compared with pure Cu, the synthesized Cu/SiO2 core-shell particles exhibited better oxidation resistance at high temperature. Moreover, the oxidation resistance of the Cu/SiO2 particles increased significantly with increasing tetraethyl orthosilicate (TEOS) concentration.

Explosive detection using a novel dielectric barrier discharge ionisation source for mass spectrometry.

PubMed

Fletcher, Carl; Sleeman, Richard; Luke, John; Luke, Peter; Bradley, James W

2018-03-01

The detection of explosives is of great importance, as is the need for sensitive, reliable techniques that require little or no sample preparation and short run times for high throughput analysis. In this work, a novel ionisation source is presented based on a dielectric barrier discharge (DBD). This not only affects desorption and ionisation but also forms an ionic wind, providing mass transportation of ions towards the mass spectrometer. Furthermore, the design incorporates 2 asymmetric alumina sheets, each containing 3 DBDs, so that a large surface area can be analysed. The DBD operates in ambient air, overcoming the limitation of other plasma-based techniques which typically analyse smaller surface areas and require solvents or gases. A range of explosives across 4 different functional groups was analysed using the DBD with low limits of detection for cyclotrimethylene trinitramine (RDX) (100 pg), pentaerythritol trinitrate (PETN) (100 pg), hexamethylene triperoxide diamide (HMTD) (1 ng), and trinitrotoluene (TNT) (5 ng). Detection was achieved without any sample preparation or the addition of reagents to facilitate adduct formation. Copyright © 2017 John Wiley & Sons, Ltd.

Ultraviolet Raman Wide-Field Hyperspectral Imaging Spectrometer for Standoff Trace Explosive Detection.

PubMed

Hufziger, Kyle T; Bykov, Sergei V; Asher, Sanford A

2017-02-01

We constructed the first deep ultraviolet (UV) Raman standoff wide-field imaging spectrometer. Our novel deep UV imaging spectrometer utilizes a photonic crystal to select Raman spectral regions for detection. The photonic crystal is composed of highly charged, monodisperse 35.5 ± 2.9 nm silica nanoparticles that self-assemble in solution to produce a face centered cubic crystalline colloidal array that Bragg diffracts a narrow ∼1.0 nm full width at half-maximum (FWHM) UV spectral region. We utilize this photonic crystal to select and image two different spectral regions containing resonance Raman bands of pentaerythritol tetranitrate (PETN) and NH 4 NO 3 (AN). These two deep UV Raman spectral regions diffracted were selected by angle tuning the photonic crystal. We utilized this imaging spectrometer to measure 229 nm excited UV Raman images containing ∼10-1000 µg/cm 2 samples of solid PETN and AN on aluminum surfaces at 2.3 m standoff distances. We estimate detection limits of ∼1 µg/cm 2 for PETN and AN films under these experimental conditions.

A technique for measuring the quality of an elliptically bent pentaerythritol [PET(002)] crystal

DOE PAGES

Haugh, M. J.; Jacoby, K. D.; Barrios, M. A.; ...

2016-08-23

Here, we present a technique for determining the X-ray spectral quality from each region of an elliptically curved PET(002) crystal. The investigative technique utilizes the shape of the crystal rocking curve which changes significantly as the radius of curvature changes. This unique quality information enables the spectroscopist to verify where in the spectral range that the spectrometer performance is satisfactory and where there are regions that would show spectral distortion. A collection of rocking curve measurements for elliptically curved PET(002) has been built up in our X-ray laboratory. The multi-lamellar model from the XOP software has been used as amore » guide and corrections were applied to the model based upon measurements. But, the measurement of RI at small radius of curvature shows an anomalous behavior; the multi-lamellar model fails to show this behavior. The effect of this anomalous RI behavior on an X-ray spectrometer calibration is calculated. It is compared to the multi-lamellar model calculation which is completely inadequate for predicting RI for this range of curvature and spectral energies.« less

Shock initiation of explosives: High temperature hot spots explained

NASA Astrophysics Data System (ADS)

Bassett, Will P.; Johnson, Belinda P.; Neelakantan, Nitin K.; Suslick, Kenneth S.; Dlott, Dana D.

2017-08-01

We investigated the shock initiation of energetic materials with a tabletop apparatus that uses km s-1 laser-driven flyer plates to initiate tiny explosive charges and obtains complete temperature histories with a high dynamic range. By comparing various microstructured formulations, including a pentaerythritol tetranitrate (PETN) based plastic explosive (PBX) denoted XTX-8003, we determined that micron-scale pores were needed to create high hot spot temperatures. In charges where micropores (i.e., micron-sized pores) were present, a hot spot temperature of 6000 K was observed; when the micropores were pre-compressed to nm scale, however, the hot spot temperature dropped to ˜4000 K. By comparing XTX-8003 with an analog that replaced PETN by nonvolatile silica, we showed that the high temperatures require gas in the pores, that the high temperatures were created by adiabatic gas compression, and that the temperatures observed can be controlled by the choice of ambient gases. The hot spots persist in shock-compressed PBXs even in vacuum because the initially empty pores became filled with gas created in-situ by shock-induced chemical decomposition.

Investigation of Lysine-Functionalized Dendrimers as Dichlorvos Detoxification Agents.

PubMed

Durán-Lara, Esteban F; Marple, Jennifer L; Giesen, Joseph A; Fang, Yunlan; Jordan, Jacobs H; Godbey, W Terrence; Marican, Adolfo; Santos, Leonardo S; Grayson, Scott M

2015-11-09

Lysine-containing polymers have seen broad application due to their amines' inherent ability to bind to a range of biologically relevant molecules. The synthesis of multiple generations of polyester dendrimers bearing lysine groups on their periphery is described in this report. Their hydrolytic stabilities with respect to pH and time, their toxicity to a range of cell lines, and their possible application as nano-detoxification agents of organophosphate compounds are all investigated. These zeroth-, first-, and second-generation water-soluble dendrimers have been designed to bear exactly 4, 8, and 16 lysine groups, respectively, on their dendritic periphery. Such monodisperse bioactive polymers show potential for a range of applications including drug delivery, gene delivery, heavy metal binding, and the sequestration of organic toxins. These monodisperse bioactive dendrimers were synthesized using an aliphatic ester dendritic core (prepared from pentaerythritol) and protected amino acid moieties. This library of lysine-conjugated dendrimers showed the ability to efficiently capture the pesticide dichlorvos, confirming the potential of dendrimer-based antidotes to maintain acetylcholinesterase activity in response to poisoning events.

Synthesis and Biological Evaluation of Non-Hydrolizable 1,2,3-Triazole Linked Sialic Acid Derivatives as Neuraminidase Inhibitors

PubMed Central

Weïwer, Michel; Chen, Chi-Chang; Kemp, Melissa M.; Linhardt, Robert J.

2013-01-01

α-Sialic acid azide 1 has been used as a substrate for the efficient preparation of 1,2,3-triazole derivatives of sialic acid using the copper-catalyzed azide-alkyne Huisgen cycloaddition (“click chemistry”). Our approach is to generate non-natural N-glycosides of sialic acid that are resistant to neuraminidase catalyzed hydrolysis as opposed to the natural O-glycosides. These N-glycosides would act as neuraminidase inhibitors to prevent the release of new virions. As a preliminary study, a small library of 1,2,3-triazole-linked sialic acid derivatives has been synthesized in 71-89% yield. A disaccharide mimic of sialic acid has also been prepared using the α-sialic acid azide 1 and a C-8 propargyl sialic acid acceptor in 68% yield. A model sialic acid coated dendrimer was also synthesized from a per-propargylated pentaerythritol acceptor. These novel sialic acid derivatives were then evaluated as potential neuraminidase inhibitors using a 96-well plate fluorescence assay; micromolar IC50 values were observed, comparable to the known sialidase inhibitor Neu5Ac2en. PMID:24223493

The synthesis of weak acidic type hybrid monolith via thiol-ene click chemistry and its application in hydrophilic interaction chromatography.

PubMed

Zeng, Jiao; Liu, Shengquan; Wang, Menglin; Yao, Shouzhuo; Chen, Yingzhuang

2017-05-01

In this work, a porous structure and good permeability monolithic column was polymerized in UV transparent fused-silica capillaries via photo-initiated thiol-ene click polymerization of 2,4,6,8-tetravinyl-2,4,6,8-tetramethylcyclotetrasiloxane (TMTVS), pentaerythritol tetra(3-mercaptopropionate)(PETMP), itaconic acid, respectively, in the presence of porogenic solvents (tetrahydrofuranand methanol) and an initiator (2,2-dimethoxy-2-phenylacetophenone) (DMPA) within 30 min. The physical properties of this monolith were characterized by scanning electron microscopy (SEM), Fourier transform infrared (FT-IR) spectroscopy and nitrogen adsorption/desorption measurements. For an overall evaluation of the monolith in chromatographic application, separations of polycyclic aromatic hydrocarbons (PAHs), phenols, amides and bases were carried out. The column efficiency of this monolith could be as high as 112 560 N/m. It also possesses a potential application in fabrication of monoliths with high efficiency for c-LC. In addition, the resulting monolithic column demonstrated the potential use in analysis of environment waters. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A Novel Methodology for the Synthesis of Acyloxy Castor Polyol Esters: Low Pour Point Lubricant Base Stocks.

PubMed

Kamalakar, Kotte; Mahesh, Goli; Prasad, Rachapudi B N; Karuna, Mallampalli S L

2015-01-01

Castor oil, a non-edible oil containing hydroxyl fatty acid, ricinoleic acid (89.3 %) was chemically modified employing a two step procedure. The first step involved acylation (C(2)-C(6) alkanoic anhydrides) of -OH functionality employing a green catalyst, Kieselguhr-G and solvent free medium. The catalyst after reaction was filtered and reused several times without loss in activity. The second step is esterification of acylated castor fatty acids with branched mono alcohol, 2-ethylhexanol and polyols namely neopentyl glycol (NPG), trimethylolpropane (TMP) and pentaerythritol (PE) to obtain 16 novel base stocks. The base stocks when evaluated for different lubricant properties have shown very low pour points (-30 to -45°C) and broad viscosity ranges 20.27 cSt to 370.73 cSt, higher viscosity indices (144-171), good thermal and oxidative stabilities, and high weld load capacities suitable for multi-range industrial applications such as hydraulic fluids, metal working fluids, gear oil, forging and aviation applications. The study revealed that acylated branched mono- and polyol esters rich in monounsaturation is desirable for developing low pour point base stocks.

Fire Propagation Performance of Intumescent Fire Protective Coatings Using Eggshells as a Novel Biofiller

PubMed Central

Yew, M. C.; Ramli Sulong, N. H.; Yew, M. K.; Amalina, M. A.; Johan, M. R.

2014-01-01

This paper aims to synthesize and characterize an effective intumescent fire protective coating that incorporates eggshell powder as a novel biofiller. The performances of thermal stability, char formation, fire propagation, water resistance, and adhesion strength of coatings have been evaluated. A few intumescent flame-retardant coatings based on these three ecofriendly fire retardant additives ammonium polyphosphate phase II, pentaerythritol and melamine mixed together with flame-retardant fillers, and acrylic binder have been prepared and designed for steel. The fire performance of the coatings has conducted employing BS 476: Part 6-Fire propagation test. The foam structures of the intumescent coatings have been observed using field emission scanning electron microscopy. On exposure, the coated specimens' B, C, and D had been certified to be Class 0 due to the fact that their fire propagation indexes were less than 12. Incorporation of ecofriendly eggshell, biofiller into formulation D led to excellent performance in fire stopping (index value, (I) = 4.3) and antioxidation of intumescent coating. The coating is also found to be quite effective in water repellency, uniform foam structure, and adhesion strength. PMID:25136687

The Effect of Sliding Speed on Film Thickness and Pressure Supporting Ability of a Point Contact Under Zero Entrainment Velocity Conditions

NASA Technical Reports Server (NTRS)

Thompson, Peter M.; Jones, William R., Jr.; Jansen, Mark J.; Prahl, Joseph M.

2000-01-01

A unique tribometer is used to study film forming and pressure supporting abilities of point contacts at zero entrainment velocity (ZEV). Film thickness is determined using a capacitance technique, verified through comparisons of experimental results and theoretical elastohydrodynamic lubrication (EHL) predictions for rolling contacts. Experiments are conducted using through hardened AISI 52 100 steel balls, Polyalphaolefin (PAO) 182 and Pentaerythritol Tetraheptanoate (PT) lubricants, and sliding speeds between 2.0 to 12.0 m/s. PAO 182 and PT are found to support pressures up to 1. 1 GPa and 0.67 GPa respectively. Protective lubricant films ranging in thickness between 90 to 2 10 nm for PAO 182 and 220 to 340 nm for PT are formed. Lubricants experience shear stresses between 14 to 22 MPa for PAO 182 and 7 to 16 MPa for PT at shear rates of 10(exp 7)/sec. The lubricant's pressure supporting ability most likely results from the combination of immobile films and its transition to a glassy solid at high pressures.

A technique for measuring the quality of an elliptically bent pentaerythritol [PET(002)] crystal

NASA Astrophysics Data System (ADS)

Haugh, M. J.; Jacoby, K. D.; Barrios, M. A.; Thorn, D.; Emig, J. A.; Schneider, M. B.

2016-11-01

We present a technique for determining the X-ray spectral quality from each region of an elliptically curved PET(002) crystal. The investigative technique utilizes the shape of the crystal rocking curve which changes significantly as the radius of curvature changes. This unique quality information enables the spectroscopist to verify where in the spectral range that the spectrometer performance is satisfactory and where there are regions that would show spectral distortion. A collection of rocking curve measurements for elliptically curved PET(002) has been built up in our X-ray laboratory. The multi-lamellar model from the XOP software has been used as a guide and corrections were applied to the model based upon measurements. But, the measurement of RI at small radius of curvature shows an anomalous behavior; the multi-lamellar model fails to show this behavior. The effect of this anomalous RI behavior on an X-ray spectrometer calibration is calculated. It is compared to the multi-lamellar model calculation which is completely inadequate for predicting RI for this range of curvature and spectral energies.

Laser initiation of Fe(II) complexes of 4-nitro-pyrazolyl substituted tetrazine ligands

DOE PAGES

Myers, Thomas Winfield; Brown, Kathryn Elizabeth; Chavez, David E.; ...

2017-02-01

Here, the synthesis and characterization of new 1,2,4-triazolyl and 4-nitro-pyrazolyl substituted tetrazine ligands has been achieved. The strongly electron deficient 1,2,4-triazolyl substituted ligands did not coordinate Fe(II) metal centers, while the mildly electron deficient 4-nitro-pyrazolyl substituted ligands did coordinate Fe(II) metal centers in a 2:1 ratio of ligand to metal. The thermal stability and mechanical sensitivity characteristics of the complexes are similar to the conventional explosive pentaerythritol tetranitrate. The complexes had strong absorption in the visible region of the spectrum that extended into the near-infrared. In spite of having improved oxygen balances, increased mechanical sensitivity, and similar absorption of NIRmore » light to recently reported Fe(II) tetrazine complexes, these newly synthesized explosives were more difficult to initiate with Nd:YAG pulsed laser light. More specifically, the complexes required lower densities (0.9 g/cm 3) to initiate at the same threshold utilized to initiate previous materials at higher densities (1.05 g/cm 3).« less

Rapid Quantitative Analysis of Multiple Explosive Compound Classes on a Single Instrument via Flow-Injection Analysis Tandem Mass Spectrometry.

PubMed

Ostrinskaya, Alla; Kunz, Roderick R; Clark, Michelle; Kingsborough, Richard P; Ong, Ta-Hsuan; Deneault, Sandra

2018-05-24

A flow-injection analysis tandem mass spectrometry (FIA MSMS) method was developed for rapid quantitative analysis of 10 different inorganic and organic explosives. Performance is optimized by tailoring the ionization method (APCI/ESI), de-clustering potentials, and collision energies for each specific analyte. In doing so, a single instrument can be used to detect urea nitrate, potassium chlorate, 2,4,6-trinitrotoluene, 2,4,6-trinitrophenylmethylnitramine, triacetone triperoxide, hexamethylene triperoxide diamine, pentaerythritol tetranitrate, 1,3,5-trinitroperhydro-1,3,5-triazine, nitroglycerin, and octohy-dro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine with sensitivities all in the picogram per milliliter range. In conclusion, FIA APCI/ESI MSMS is a fast (<1 min/sample), sensitive (~pg/mL LOQ), and precise (intraday RSD < 10%) method for trace explosive detection that can play an important role in criminal and attributional forensics, counterterrorism, and environmental protection areas, and has the potential to augment or replace several of the existing explosive detection methods. © 2018 American Academy of Forensic Sciences.

Bio-Based Nano Composites from Plant Oil and Nano Clay

NASA Astrophysics Data System (ADS)

Lu, Jue; Hong, Chang K.; Wool, Richard P.

2003-03-01

We explored the combination of nanoclay with new chemically functionalized, amphiphilic, plant oil resins to form bio-based nanocomposites with improved physical and mechanical properties. These can be used in many new applications, including the development of self-healing nanocomposites through controlled reversible exfoliation/intercalation, and self-assembled nano-structures. Several chemically modified triglyceride monomers of varying polarity, combined with styrene (ca 30include acrylated epoxidized soybean oil (AESO), maleated acrylated epoxidized soybean oil (MAESO) and soybean oil pentaerythritol glyceride maleates (SOPERMA), containing either hydroxyl group or acid functionality or both. The clay used is a natural montmorillonite modified with methyl tallow bis-2-hydroxyethyl quaternary ammonium chloride, which has hydroxyl groups. Both XRD and TEM showed a completely exfoliated structure at 3 wtwhen the clay content is above 5 wtconsidered a mix of intercalated and partially exfoliated structure. The controlled polarity of the monomer has a major effect on the reversible dispersion of clay in the polymer matrix. The bio-based nanocomposites showed a significant increase in flexural modulus and strength. Supported by EPA and DoE

Enabling a high throughput real time data pipeline for a large radio telescope array with GPUs

NASA Astrophysics Data System (ADS)

Edgar, R. G.; Clark, M. A.; Dale, K.; Mitchell, D. A.; Ord, S. M.; Wayth, R. B.; Pfister, H.; Greenhill, L. J.

2010-10-01

The Murchison Widefield Array (MWA) is a next-generation radio telescope currently under construction in the remote Western Australia Outback. Raw data will be generated continuously at 5 GiB s-1, grouped into 8 s cadences. This high throughput motivates the development of on-site, real time processing and reduction in preference to archiving, transport and off-line processing. Each batch of 8 s data must be completely reduced before the next batch arrives. Maintaining real time operation will require a sustained performance of around 2.5 TFLOP s-1 (including convolutions, FFTs, interpolations and matrix multiplications). We describe a scalable heterogeneous computing pipeline implementation, exploiting both the high computing density and FLOP-per-Watt ratio of modern GPUs. The architecture is highly parallel within and across nodes, with all major processing elements performed by GPUs. Necessary scatter-gather operations along the pipeline are loosely synchronized between the nodes hosting the GPUs. The MWA will be a frontier scientific instrument and a pathfinder for planned peta- and exa-scale facilities.

Integration of High-Performance Computing into Cloud Computing Services

NASA Astrophysics Data System (ADS)

Vouk, Mladen A.; Sills, Eric; Dreher, Patrick

High-Performance Computing (HPC) projects span a spectrum of computer hardware implementations ranging from peta-flop supercomputers, high-end tera-flop facilities running a variety of operating systems and applications, to mid-range and smaller computational clusters used for HPC application development, pilot runs and prototype staging clusters. What they all have in common is that they operate as a stand-alone system rather than a scalable and shared user re-configurable resource. The advent of cloud computing has changed the traditional HPC implementation. In this article, we will discuss a very successful production-level architecture and policy framework for supporting HPC services within a more general cloud computing infrastructure. This integrated environment, called Virtual Computing Lab (VCL), has been operating at NC State since fall 2004. Nearly 8,500,000 HPC CPU-Hrs were delivered by this environment to NC State faculty and students during 2009. In addition, we present and discuss operational data that show that integration of HPC and non-HPC (or general VCL) services in a cloud can substantially reduce the cost of delivering cloud services (down to cents per CPU hour).

Terascale Computing in Accelerator Science and Technology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ko, Kwok

2002-08-21

We have entered the age of ''terascale'' scientific computing. Processors and system architecture both continue to evolve; hundred-teraFLOP computers are expected in the next few years, and petaFLOP computers toward the end of this decade are conceivable. This ever-increasing power to solve previously intractable numerical problems benefits almost every field of science and engineering and is revolutionizing some of them, notably including accelerator physics and technology. At existing accelerators, it will help us optimize performance, expand operational parameter envelopes, and increase reliability. Design decisions for next-generation machines will be informed by unprecedented comprehensive and accurate modeling, as well as computer-aidedmore » engineering; all this will increase the likelihood that even their most advanced subsystems can be commissioned on time, within budget, and up to specifications. Advanced computing is also vital to developing new means of acceleration and exploring the behavior of beams under extreme conditions. With continued progress it will someday become reasonable to speak of a complete numerical model of all phenomena important to a particular accelerator.« less

Ethnomedical Knowledge of Plants Used for the Treatment of Tuberculosis in Johor, Malaysia

PubMed Central

Sabran, Siti Fatimah; Mohamed, Maryati; Abu Bakar, Mohd Fadzelly

2016-01-01

This study documented ethnomedical knowledge of plants used for the treatment of tuberculosis (TB) and its related symptoms as practiced by the Jakun community of Kampung Peta, situated in Endau Rompin Johor National Park, Johor, Malaysia. Eight key informants were selected by snowball sampling technique and data about medicinal plants were collected by semistructured interviews, participatory observations, and focus group. Qualitative analysis was undertaken using thematic analysis. There were 23 species of plants (22 genera, 20 families) documented and herbarium specimens were deposited at the UTHM Herbarium. Dipterocarpus sublamellatus was recorded for the first time with ethnomedical uses while other species were previously reported. The qualitative approach employed in this study demonstrates the emic perspective in terms of perceptions on traditional herbal medicine, transfer of knowledge, significant taboos related with medicinal plants, and their conservation efforts. Local and biomedical terminology in treatment of TB showed substantial correspondence. The outcomes obtained in the study are worth being further investigated for conservation strategies and are worthy of verifying their ethnomedical claims scientifically. PMID:26881002

Petaminer: Using ROOT for efficient data storage in MySQL database

NASA Astrophysics Data System (ADS)

Cranshaw, J.; Malon, D.; Vaniachine, A.; Fine, V.; Lauret, J.; Hamill, P.

2010-04-01

High Energy and Nuclear Physics (HENP) experiments store Petabytes of event data and Terabytes of calibration data in ROOT files. The Petaminer project is developing a custom MySQL storage engine to enable the MySQL query processor to directly access experimental data stored in ROOT files. Our project is addressing the problem of efficient navigation to PetaBytes of HENP experimental data described with event-level TAG metadata, which is required by data intensive physics communities such as the LHC and RHIC experiments. Physicists need to be able to compose a metadata query and rapidly retrieve the set of matching events, where improved efficiency will facilitate the discovery process by permitting rapid iterations of data evaluation and retrieval. Our custom MySQL storage engine enables the MySQL query processor to directly access TAG data stored in ROOT TTrees. As ROOT TTrees are column-oriented, reading them directly provides improved performance over traditional row-oriented TAG databases. Leveraging the flexible and powerful SQL query language to access data stored in ROOT TTrees, the Petaminer approach enables rich MySQL index-building capabilities for further performance optimization.

Challenging data and workload management in CMS Computing with network-aware systems

NASA Astrophysics Data System (ADS)

D, Bonacorsi; T, Wildish

2014-06-01

After a successful first run at the LHC, and during the Long Shutdown (LS1) of the accelerator, the workload and data management sectors of the CMS Computing Model are entering into an operational review phase in order to concretely assess area of possible improvements and paths to exploit new promising technology trends. In particular, since the preparation activities for the LHC start, the Networks have constantly been of paramount importance for the execution of CMS workflows, exceeding the original expectations - as from the MONARC model - in terms of performance, stability and reliability. The low-latency transfers of PetaBytes of CMS data among dozens of WLCG Tiers worldwide using the PhEDEx dataset replication system is an example of the importance of reliable Networks. Another example is the exploitation of WAN data access over data federations in CMS. A new emerging area of work is the exploitation of Intelligent Network Services, including also bandwidth on demand concepts. In this paper, we will review the work done in CMS on this, and the next steps.

Development of an automated processing system for potential fishing zone forecast

NASA Astrophysics Data System (ADS)

Ardianto, R.; Setiawan, A.; Hidayat, J. J.; Zaky, A. R.

2017-01-01

The Institute for Marine Research and Observation (IMRO) - Ministry of Marine Affairs and Fisheries Republic of Indonesia (MMAF) has developed a potential fishing zone (PFZ) forecast using satellite data, called Peta Prakiraan Daerah Penangkapan Ikan (PPDPI). Since 2005, IMRO disseminates everyday PPDPI maps for fisheries marine ports and 3 days average for national areas. The accuracy in determining the PFZ and processing time of maps depend much on the experience of the operators creating them. This paper presents our research in developing an automated processing system for PPDPI in order to increase the accuracy and shorten processing time. PFZ are identified by combining MODIS sea surface temperature (SST) and chlorophyll-a (CHL) data in order to detect the presence of upwelling, thermal fronts and biological productivity enhancement, where the integration of these phenomena generally representing the PFZ. The whole process involves data download, map geo-process as well as layout that are carried out automatically by Python and ArcPy. The results showed that the automated processing system could be used to reduce the operator’s dependence on determining PFZ and speed up processing time.

Superstrong field science

NASA Astrophysics Data System (ADS)

Tajima, T.; Mourou, G.

2002-04-01

Over the past fifteen years we have seen a surge in our ability to produce high intensities, five to six orders of magnitude higher than was possible before. At these intensities, particles, electrons and protons, acquire kinetic energy in the mega-electron-volt range through interaction with intense laser fields. This opens a new age for the laser, the age of nonlinear relativistic optics coupling even with nuclear physics. We suggest a path to reach an extremely high-intensity level 1026-28 W/cm2 in the coming decade, much beyond the current and near future intensity regime 1023 W/cm2, taking advantage of the megajoule laser facilities. Such a laser at extreme high intensity could accelerate particles to frontiers of high energy, tera-electron-volt and peta-electron-volt, and would become a tool of fundamental physics encompassing particle physics, gravitational physics, nonlinear field theory, ultrahigh-pressure physics, astrophysics, and cosmology. Such a laser intensity may also be very beneficial to an alternative, more direct approach of fast ignition in laser fusion. We suggest a new possibility to explore this. .

Applicability of samarium(III) complexes for the role of luminescent molecular sensors for monitoring progress of photopolymerization processes and control of the thickness of polymer coatings

NASA Astrophysics Data System (ADS)

Topa, Monika; Ortyl, Joanna; Chachaj-Brekiesz, Anna; Kamińska-Borek, Iwona; Pilch, Maciej; Popielarz, Roman

2018-06-01

Applicability of 15 trivalent samarium complexes as novel luminescent probes for monitoring progress of photopolymerization processes or thickness of polymer coatings by the Fluorescence Probe Technique (FPT) was studied. Three groups of samarium(III) complexes were evaluated in cationic photopolymerization of triethylene glycol divinyl ether monomer (TEGDVE) and free-radical photopolymerization of trimethylolpropane triacrylate (TMPTA). The complexes were the derivatives of tris(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionate)samarium(III), tris(4,4,4-trifluoro-1-phenyl-1,3-butanedionate)samarium(III) and tris(4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedionate)samarium(III), which were further coordinated with auxiliary ligands, such as 1,10-phenanthroline, triphenylphosphine oxide, tributylphosphine oxide and trioctylphosphine oxide. It has been found that most of the complexes studied are sensitive enough to be used as luminescent probes for monitoring progress of cationic photopolymerization of vinyl ether monomers over entire range of monomer conversions. In the case of free-radical polymerization processes, the samarium(III) complexes are not sensitive enough to changes of microviscosity and/or micropolarity of the medium, so they cannot be used to monitor progress of the polymerization. However, high stability of luminescence intensity of some of these complexes under free-radical polymerization conditions makes them good candidates for application as thickness sensors for polymer coatings prepared by free-radical photopolymerization. A quantitative relationship between a coating thickness and the luminescence intensity of the samarium(III) probes has been derived and verified experimentally within a broad range of the thicknesses.

Reactive Burn Model Calibration for PETN Using Ultra-High-Speed Phase Contrast Imaging

NASA Astrophysics Data System (ADS)

Johnson, Carl; Ramos, Kyle; Bolme, Cindy; Sanchez, Nathaniel; Barber, John; Montgomery, David

2017-06-01

A 1D reactive burn model (RBM) calibration for a plastic bonded high explosive (HE) requires run-to-detonation data. In PETN (pentaerythritol tetranitrate, 1.65 g/cc) the shock to detonation transition (SDT) is on the order of a few millimeters. This rapid SDT imposes experimental length scales that preclude application of traditional calibration methods such as embedded electromagnetic gauge methods (EEGM) which are very effective when used to study 10 - 20 mm thick HE specimens. In recent work at Argonne National Laboratory's Advanced Photon Source we have obtained run-to-detonation data in PETN using ultra-high-speed dynamic phase contrast imaging (PCI). A reactive burn model calibration valid for 1D shock waves is obtained using density profiles spanning the transition to detonation as opposed to particle velocity profiles from EEGM. Particle swarm optimization (PSO) methods were used to operate the LANL hydrocode FLAG iteratively to refine SURF RBM parameters until a suitable parameter set attained. These methods will be presented along with model validation simulations. The novel method described is generally applicable to `sensitive' energetic materials particularly those with areal densities amenable to radiography.

PEGDA hydrogels as a replacement for animal tissues in mucoadhesion testing.

PubMed

Eshel-Green, Tal; Eliyahu, Shaked; Avidan-Shlomovich, Shlomit; Bianco-Peled, Havazelet

2016-06-15

Utilization of animal parts in ex-vivo mucoadhesion assays is a common approach that presents many difficulties due to animal rights issues and large variance between animals. This study examines the suitability of two PEGDA (poly(ethylene glycol) diacrylate) based hydrogels to serve as tissue mimetics for mucoadhesion evaluation. One hydrogel, termed PEGDA-QT, was composed of pentaerythritol tetrakis (3-mercaptopropionate) and PEG and contained free thiol groups mimicking those found in natural mucosa. The other hydrogel was formed by UV (ultraviolet) curing of PEGDA and mimicked the mechanical property of mucosa but not its chemical constitute. When ranking different first generation mucoadhesive polymers using a tensile assay, both hydrogels showed good agreement with the ranking achieved for porcine small intestine. However, only PEGDA-QT and porcine small intestine shared a similar displacement curve. The same ranking for PEGDA-QT and porcine small intestine was also observed when comparing a second-generation mucoadhesive polymer, thiolated alginate, to native alginate. Our findings suggest that PEGDA-QT could serve as a replacement for porcine small intestine in both mucoadhesion evaluations using a tensile machine and the flow-through method for first and second-generation mucoadhesive polymers. Copyright © 2016 Elsevier B.V. All rights reserved.

Morphological study of polymethyl methacrylate microcapsules filled with self-healing agents

NASA Astrophysics Data System (ADS)

Ahangaran, Fatemeh; Hayaty, Mehran; Navarchian, Amir H.

2017-03-01

Polymethyl methacrylate (PMMA) microcapsules filled with epoxy prepolymer, 3-aminomethyl-3,5,5-trimethylcyclohexylamine, and pentaerythritol tetrakis (3-mercaptopropionate) as healing agents have been prepared separately through internal phase separation method for self-healing purposes. PMMA with two different molecular weights (M bar1 = 36,000 g/mol and M bar2 = 550,000 g/mol) were used with two types of different emulsifiers (ionic and polymeric) to prepare microcapsules. The morphology of healing agent microcapsules was investigated using field emission scanning electron microscopy (FESEM). It was found that PMMA microcapsules separately filled with epoxy and amine had core-shell morphologies with smooth surfaces. The mercaptan/PMMA particles exhibited core-shell and acorn-shape morphologies. The surface morphology of mercaptan microcapsules changed from holed to plain in different emulsion systems. The spreading coefficient (S) of phases in the prepared emulsion systems were calculated from interfacial tension (σ) and contact angle (θ) measurements. The theoretical equilibrium morphology of PMMA microcapsules was predicted according to spreading coefficient values of phases in emulsion systems. It was also found that the surface morphology of PMMA microcapsules depended strongly on the nature of the core, molecular weight of PMMA, type and concentration of emulsifier.

Fate dynamics of environmentally exposed explosive traces.

PubMed

Kunz, Roderick R; Gregory, Kerin E; Aernecke, Matthew J; Clark, Michelle L; Ostrinskaya, Alla; Fountain, Augustus W

2012-04-12

The chemical and physical fates of trace amounts (<50 μg) of explosives containing 2,4,6-trinitrotoluene (TNT), hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), and pentaerythritol tetranitrate (PETN) were determined for the purpose of informing the capabilities of tactical trace explosive detection systems. From these measurements, it was found that the mass decreases and the chemical composition changes on a time scale of hours, with the loss mechanism due to a combination of sublimation and photodegradation. The rates for these processes were dependent on the explosive composition, as well as on both the ambient temperature and the size distribution of the explosive particulates. From these results, a persistence model was developed and applied to model the time dependence of both the mass and areal coverage of the fingerprints, resulting in a predictive capability for determining fingerprint fate. Chemical analysis confirmed that sublimation rates for TNT were depressed by UV (330-400 nm) exposure due to photochemically driven increases in the molecular weight, whereas the opposite was observed for RDX. No changes were observed for PETN upon exposure to UV radiation, and this was attributed to its low UV absorbance.

Optimization of esterification of oleic acid and trimethylolpropane (TMP) and pentaerythritol (PE)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahmud, Hamizah Ammarah; Salimon, Jumat

Vegetable oil (VO) is the most potential alternative to replace mineral oil for lubricant due to better lubricating properties and great physicochemical properties. Chemical modification has to be done to overcome low temperature performance and low oxidation instability due to the presence of β-hydrogen atoms of glycerol molecule. The optimization of esterification of oleic acid and polyhydric alcohol with sulfuric acid catalyst was carried out to find the optimum conditions with the highest yield. Reeaction variables such as; molar ratio, temperature, duration and catalyst concentration. Two types of polyhydric alcohol have been used; TMP and PE. The optimum results showedmore » oleic acid successfully converted 91.2% ester TMP and 92.7% ester PE at duration: 5 hours (Ester TMP), 6 hours (Ester PE); temperature: 150°C (ester TMP), 180°C (Ester PE); catalyst concentration: 1.5% (w/w); and mol ratio: 3.9:1 (ester TMP), 4.9:1 (ester PE). From the data obtained, mole ratio showed most influenced factors to the increasing yields of ester conversions.. The TMP/PE ester was confirmed using gas chromatography (GC-FID), Fourier Transform Infrared Spectroscopy (FTIR) and Nuclear Magnetic Resonance (NMR)« less

Shock Desensitization Effect in the STANAG 4363 Confined Explosive Component Water Gap Test

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lefrancois, A S; Lee, R S; Tarver, C M

2006-06-07

The Explosive Component Water Gap Test (ECWGT) in the Stanag 4363 has been recently investigated to assess the shock sensitivity of lead and booster components having a diameter less than 5 mm. For that purpose, Pentaerythritol Tetranitrate (PETN) based pellets having a height and diameter of 3 mm have been confined by a steel annulus of wall thickness 1-3.5 mm and with the same height as the pellet. 1-mm wall thickness makes the component more sensitive (larger gap). As the wall thickness is increased to 2-mm, the gap increases a lesser amount, but when the wall thickness is increased tomore » 3.5-mm a decrease in sensitivity is observed (smaller gap). This decrease of the water gap has been reproduced experimentally by many nations. Numerical simulations using Ignition and Growth model have been performed in this paper and have reproduced the experimental results for the steel confinement up to 2 mm thick and aluminum confinement. A stronger re-shock following the first input shock from the water is focusing on the axis due to the confinement. The double shock configuration is well-known to lead in some cases to shock desensitization.« less

Quantifying the stability of trace explosives under different environmental conditions using electrospray ionization mass spectrometry.

PubMed

Sisco, Edward; Najarro, Marcela; Samarov, Daniel; Lawrence, Jeffrey

2017-04-01

This work investigates the stability of trace (tens of nanograms) deposits of six explosives: erythritol tetranitrate (ETN), pentaerythritol tetranitrate (PETN), cyclotrimethylenetrinitramine (RDX), cyclotetramethylenetetranitramine (HMX), 2,4,6-trinitrotoluene (TNT), and 2,4,6-trinitrophenylmethylnitramine (tetryl) to determine environmental stabilities and lifetimes of trace level materials. Explosives were inkjet printed directly onto substrates and exposed to one of seven environmental conditions (Laboratory, -4°C, 30°C, 47°C, 90% relative humidity, UV light, and ozone) up to 42 days. Throughout the study, samples were extracted and quantified using electrospray ionization mass spectrometry (ESI-MS) to determine the stability of the explosive as a function of time and environmental exposure. Statistical models were then fit to the data and used for pairwise comparisons of the environments. Stability was found to be exposure and compound dependent with minimal sample losses observed for HMX, RDX, and PETN while substantial and rapid losses were observed in all conditions except -4°C for ETN and TNT and in all conditions for tetryl. The results of this work highlight the potential fate of explosive traces when exposed to various environments. Published by Elsevier B.V.

Biocatalysis with thermostable enzymes: structure and properties of a thermophilic 'ene'-reductase related to old yellow enzyme.

PubMed

Adalbjörnsson, Björn V; Toogood, Helen S; Fryszkowska, Anna; Pudney, Christopher R; Jowitt, Thomas A; Leys, David; Scrutton, Nigel S

2010-01-25

We report the crystal structure of a thermophilic "ene" reductase (TOYE) isolated from Thermoanaerobacter pseudethanolicus E39. The crystal structure reveals a tetrameric enzyme and an active site that is relatively large compared to most other structurally determined and related Old Yellow Enzymes. The enzyme adopts higher order oligomeric states (octamers and dodecamers) in solution, as revealed by sedimentation velocity and multiangle laser light scattering. Bead modelling indicates that the solution structure is consistent with the basic tetrameric structure observed in crystallographic studies and electron microscopy. TOYE is stable at high temperatures (T(m)>70 degrees C) and shows increased resistance to denaturation in water-miscible organic solvents compared to the mesophilic Old Yellow Enzyme family member, pentaerythritol tetranitrate reductase. TOYE has typical ene-reductase properties of the Old Yellow Enzyme family. There is currently major interest in using Old Yellow Enzyme family members in the preparative biocatalysis of a number of activated alkenes. The increased stability of TOYE in organic solvents is advantageous for biotransformations in which water-miscible organic solvents and biphasic reaction conditions are required to both deliver novel substrates and minimize product racemisation.

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive

NASA Astrophysics Data System (ADS)

Shan, Tzu-Ray; Wixom, Ryan R.; Thompson, Aidan P.

2016-08-01

In both continuum hydrodynamics simulations and also multimillion atom reactive molecular dynamics simulations of shockwave propagation in single crystal pentaerythritol tetranitrate (PETN) containing a cylindrical void, we observed the formation of an initial radially symmetric hot spot. By extending the simulation time to the nanosecond scale, however, we observed the transformation of the small symmetric hot spot into a longitudinally asymmetric hot region extending over a much larger volume. Performing reactive molecular dynamics shock simulations using the reactive force field (ReaxFF) as implemented in the LAMMPS molecular dynamics package, we showed that the longitudinally asymmetric hot region was formed by coalescence of the primary radially symmetric hot spot with a secondary triangular hot zone. We showed that the triangular hot zone coincided with a double-shocked region where the primary planar shockwave was overtaken by a secondary cylindrical shockwave. The secondary cylindrical shockwave originated in void collapse after the primary planar shockwave had passed over the void. A similar phenomenon was observed in continuum hydrodynamics shock simulations using the CTH hydrodynamics package. The formation and growth of extended asymmetric hot regions on nanosecond timescales has important implications for shock initiation thresholds in energetic materials.

Self-assembling, cystine-derived, fused nanotubes based on spirane architecture: design, synthesis, and crystal structure of cystinospiranes.

PubMed

Ranganathan, D; Samant, M P; Karle, I L

2001-06-20

A novel family of cystine-based spirobicyclic peptides (cystinospiranes) has been synthesized by a single-step procedure involving condensation of pentaerythritol-derived tetrachloride with either the simple L-cystine dimethyl ester or its C,C'-extended bispeptides leading to a variety of 19-membered spirobicyclic peptides or its N,N'-extended bispeptides affording the ring-expanded 25-membered cystinospiranes. The design is flexible with respect to the ring size that can be adjusted depending upon the length of the N,N'-extended cystine bispeptide, and the choice of an amino acid, as illustrated here with the preparation of a large number of cystinospiranes containing a wide variety of amino acids. X-ray crystal structure of the parent spirane (5a) revealed nanotube formation by vertical stacking of relatively flat spirobicyclic molecules through contiguous NH- - -O==C hydrogen bonding. The fused pair of parallel nanotubes is open-ended, hollow, and extends to infinity. Crystallographic parameters are the following: C(33)H(52)N(4)O(16)S(4), space group C2, a = 42.181(3) A, b = 5.1165(7) A, c = 11.8687(9) A, beta = 106.23(1) degrees.

Frictional properties of single crystals HMX, RDX and PETN explosives.

PubMed

Wu, Y Q; Huang, F L

2010-11-15

The frictional properties of single crystals of cyclotetramethylene tetranitramine (HMX), cyclotrimethylene trinitramine (RDX) and pentaerythritol tetranitrate (PETN) secondary explosives are examined using a sensitive friction machine. The explosive crystals used for the measurements are at least 3.5 mm wide. The friction coefficients between crystals of the same explosive (i.e., HMX on HMX, etc.), crystals of different explosives (i.e., HMX on RDX, etc.), and each explosive and a well-polished gauge steel surface are determined. The frictional surfaces are also studied under an environmental scanning electron microscope (ESEM) to analyze surface microstructural changes under increasing loading forces. The friction coefficients vary considerably with increasing normal loading forces and are particularly sensitive to slider shapes, crystal roughness and the mechanical properties of both the slider and the sample. With increasing loading forces, most friction experiments show surface damage, consisting of grooves, debris, and nano-particles, on both the slider and sample. In some cases, a strong evidence of a localized molten state is found in the central region of the friction track. Possible mechanisms that affect the friction coefficient are discussed based on microscopic observations. Copyright © 2010 Elsevier B.V. All rights reserved.

Quantifying the Stability of Trace Explosives under Different Environmental Conditions using Electrospray Ionization Mass Spectrometry

PubMed Central

Sisco, Edward; Najarro, Marcela; Samarov, Daniel; Lawrence, Jeffrey

2017-01-01

This work investigates the stability of trace (tens of nanograms) deposits of six explosives: erythritol tetranitrate (ETN), pentaerythritol tetranitrate (PETN), cyclotrimethylenetrinitramine (RDX), cyclotetramethylenetetranitramine (HMX), 2,4,6-trinitrotoluene (TNT), and 2,4,6-trinitrophenylmethylnitramine (tetryl) to determine environmental stabilities and lifetimes of trace level materials. Explosives were inkjet printed directly onto substrates and exposed to one of seven environmental conditions (Laboratory, −4 °C, 30 °C, 47 °C, 90 % relative humidity, UV light, and ozone) up to 42 days. Throughout the study, samples were extracted and quantified using electrospray ionization mass spectrometry (ESI-MS) to determine the stability of the explosive as a function of time and environmental exposure. Statistical models were then fit to the data and used for pairwise comparisons of the environments. Stability was found to be exposure and compound dependent with minimal sample losses observed for HMX, RDX, and PETN while substantial and rapid losses were observed in all conditions except −4 °C for ETN and TNT and in all conditions for tetryl. The results of this work highlight the potential fate of explosive traces when exposed to various environments. PMID:28153227

Dual-Functional Hydrazide-Reactive and Anhydride-Containing Oligomeric Hydrogel Building Blocks.

PubMed

Kascholke, Christian; Loth, Tina; Kohn-Polster, Caroline; Möller, Stephanie; Bellstedt, Peter; Schulz-Siegmund, Michaela; Schnabelrauch, Matthias; Hacker, Michael C

2017-03-13

Biomimetic hydrogels are advanced biomaterials that have been developed following different synthetic routes. Covalent postfabrication functionalization is a promising strategy to achieve efficient matrix modification decoupled of general material properties. To this end, dual-functional macromers were synthesized by free radical polymerization of maleic anhydride with diacetone acrylamide (N-(1,1-dimethyl-3-oxobutyl)acrylamide) and pentaerythritol diacrylate monostearate. Amphiphilic oligomers (M n < 7.5 kDa) with anhydride contents of 7-20% offered cross-linking reactivity to yield rigid hydrogels with gelatinous peptides (E = 4-13 kPa) and good cell adhesion properties. Mildly reactive methyl ketones as second functionality remained intact during hydrogel formation and potential of covalent matrix modification was shown using hydrazide and hydrazine model compounds. Successful secondary dihydrazide cross-linking was demonstrated by an increase of hydrogel stiffness (>40%). Efficient hydrazide/hydrazine immobilization depending on solution pH, hydrogel ketone content as well as ligand concentration for bioconjugation was shown and reversibility of hydrazone formation was indicated by physiologically relevant hydrazide release over 7 days. Proof-of-concept experiments with hydrazido-functionalized hyaluronan demonstrated potential for covalent aECM immobilization. The presented dual-functional macromers have perspective as reactive hydrogel building blocks for various biomedical applications.

Rupture mechanism of liquid crystal thin films realized by large-scale molecular simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Trung D; Carrillo, Jan-Michael Y; Brown, W Michael

2014-01-01

The ability of liquid crystal (LC) molecules to respond to changes in their environment makes them an interesting candidate for thin film applications, particularly in bio-sensing, bio-mimicking devices, and optics. Yet the understanding of the (in)stability of this family of thin films has been limited by the inherent challenges encountered by experiment and continuum models. Using unprecedented largescale molecular dynamics (MD) simulations, we address the rupture origin of LC thin films wetting a solid substrate at length scales similar to those in experiment. Our simulations show the key signatures of spinodal instability in isotropic and nematic films on top ofmore » thermal nucleation, and importantly, for the first time, evidence of a common rupture mechanism independent of initial thickness and LC orientational ordering. We further demonstrate that the primary driving force for rupture is closely related to the tendency of the LC mesogens to recover their local environment in the bulk state. Our study not only provides new insights into the rupture mechanism of liquid crystal films, but also sets the stage for future investigations of thin film systems using peta-scale molecular dynamics simulations.« less

Achieving production-level use of HEP software at the Argonne Leadership Computing Facility

NASA Astrophysics Data System (ADS)

Uram, T. D.; Childers, J. T.; LeCompte, T. J.; Papka, M. E.; Benjamin, D.

2015-12-01

HEP's demand for computing resources has grown beyond the capacity of the Grid, and these demands will accelerate with the higher energy and luminosity planned for Run II. Mira, the ten petaFLOPs supercomputer at the Argonne Leadership Computing Facility, is a potentially significant compute resource for HEP research. Through an award of fifty million hours on Mira, we have delivered millions of events to LHC experiments by establishing the means of marshaling jobs through serial stages on local clusters, and parallel stages on Mira. We are running several HEP applications, including Alpgen, Pythia, Sherpa, and Geant4. Event generators, such as Sherpa, typically have a split workload: a small scale integration phase, and a second, more scalable, event-generation phase. To accommodate this workload on Mira we have developed two Python-based Django applications, Balsam and ARGO. Balsam is a generalized scheduler interface which uses a plugin system for interacting with scheduler software such as HTCondor, Cobalt, and TORQUE. ARGO is a workflow manager that submits jobs to instances of Balsam. Through these mechanisms, the serial and parallel tasks within jobs are executed on the appropriate resources. This approach and its integration with the PanDA production system will be discussed.

Sustaining and Extending the Open Science Grid: Science Innovation on a PetaScale Nationwide Facility (DE-FC02-06ER41436) SciDAC-2 Closeout Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Livny, Miron; Shank, James; Ernst, Michael

Under this SciDAC-2 grant the project’s goal w a s t o stimulate new discoveries by providing scientists with effective and dependable access to an unprecedented national distributed computational facility: the Open Science Grid (OSG). We proposed to achieve this through the work of the Open Science Grid Consortium: a unique hands-on multi-disciplinary collaboration of scientists, software developers and providers of computing resources. Together the stakeholders in this consortium sustain and use a shared distributed computing environment that transforms simulation and experimental science in the US. The OSG consortium is an open collaboration that actively engages new research communities. Wemore » operate an open facility that brings together a broad spectrum of compute, storage, and networking resources and interfaces to other cyberinfrastructures, including the US XSEDE (previously TeraGrid), the European Grids for ESciencE (EGEE), as well as campus and regional grids. We leverage middleware provided by computer science groups, facility IT support organizations, and computing programs of application communities for the benefit of consortium members and the US national CI.« less

Analytics-Driven Lossless Data Compression for Rapid In-situ Indexing, Storing, and Querying

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jenkins, John; Arkatkar, Isha; Lakshminarasimhan, Sriram

2013-01-01

The analysis of scientific simulations is highly data-intensive and is becoming an increasingly important challenge. Peta-scale data sets require the use of light-weight query-driven analysis methods, as opposed to heavy-weight schemes that optimize for speed at the expense of size. This paper is an attempt in the direction of query processing over losslessly compressed scientific data. We propose a co-designed double-precision compression and indexing methodology for range queries by performing unique-value-based binning on the most significant bytes of double precision data (sign, exponent, and most significant mantissa bits), and inverting the resulting metadata to produce an inverted index over amore » reduced data representation. Without the inverted index, our method matches or improves compression ratios over both general-purpose and floating-point compression utilities. The inverted index is light-weight, and the overall storage requirement for both reduced column and index is less than 135%, whereas existing DBMS technologies can require 200-400%. As a proof-of-concept, we evaluate univariate range queries that additionally return column values, a critical component of data analytics, against state-of-the-art bitmap indexing technology, showing multi-fold query performance improvements.« less

Data Mining and Machine Learning in Astronomy

NASA Astrophysics Data System (ADS)

Ball, Nicholas M.; Brunner, Robert J.

We review the current state of data mining and machine learning in astronomy. Data Mining can have a somewhat mixed connotation from the point of view of a researcher in this field. If used correctly, it can be a powerful approach, holding the potential to fully exploit the exponentially increasing amount of available data, promising great scientific advance. However, if misused, it can be little more than the black box application of complex computing algorithms that may give little physical insight, and provide questionable results. Here, we give an overview of the entire data mining process, from data collection through to the interpretation of results. We cover common machine learning algorithms, such as artificial neural networks and support vector machines, applications from a broad range of astronomy, emphasizing those in which data mining techniques directly contributed to improving science, and important current and future directions, including probability density functions, parallel algorithms, Peta-Scale computing, and the time domain. We conclude that, so long as one carefully selects an appropriate algorithm and is guided by the astronomical problem at hand, data mining can be very much the powerful tool, and not the questionable black box.

Codigestion of manure and organic wastes in centralized biogas plants: status and future trends.

PubMed

Angelidaki, I; Ellegaard, L

2003-01-01

Centralized biogas plants in Denmark codigest mainly manure, together with other organic waste such as industrial organic waste, source sorted household waste, and sewage sludge. Today 22 large-scale centralized biogas plants are in operation in Denmark, and in 2001 they treated approx 1.2 million tons of manure as well as approx 300,000 of organic industrial waste. Besides the centralized biogas plants there are a large number of smaller farm-scale plants. The long-term energy plan objective is a 10-fold increase of the 1998 level of biogas production by the year 2020. This will help to achieve a target of 12-14% of the national energy consumption being provided by renewable energy by the year 2005 and 33% by the year 2030. A major part of this increase is expected to come from new centralized biogas plants. The annual potential for biogas production from biomass resources available in Denmark is estimated to be approx 30 Peta Joule (PJ). Manure comprises about 80% of this potential. Special emphasis has been paid to establishing good sanitation and pathogen reduction of the digested material, to avoid risk of spreading pathogens when applying the digested manure as fertilizer to agricultural soils.

A Geospatial Data Recommender System based on Metadata and User Behaviour

NASA Astrophysics Data System (ADS)

Li, Y.; Jiang, Y.; Yang, C. P.; Armstrong, E. M.; Huang, T.; Moroni, D. F.; Finch, C. J.; McGibbney, L. J.

2017-12-01

Earth observations are produced in a fast velocity through real time sensors, reaching tera- to peta- bytes of geospatial data daily. Discovering and accessing the right data from the massive geospatial data is like finding needle in the haystack. To help researchers find the right data for study and decision support, quite a lot of research focusing on improving search performance have been proposed including recommendation algorithm. However, few papers have discussed the way to implement a recommendation algorithm in geospatial data retrieval system. In order to address this problem, we propose a recommendation engine to improve discovering relevant geospatial data by mining and utilizing metadata and user behavior data: 1) metadata based recommendation considers the correlation of each attribute (i.e., spatiotemporal, categorical, and ordinal) to data to be found. In particular, phrase extraction method is used to improve the accuracy of the description similarity; 2) user behavior data are utilized to predict the interest of a user through collaborative filtering; 3) an integration method is designed to combine the results of the above two methods to achieve better recommendation Experiments show that in the hybrid recommendation list, the all the precisions are larger than 0.8 from position 1 to 10.

The LSST: A System of Systems

NASA Astrophysics Data System (ADS)

Claver, Chuck F.; Dubois-Felsmann, G. P.; Delgado, F.; Hascall, P.; Horn, D.; Marshall, S.; Nordby, M.; Schalk, T. L.; Schumacher, G.; Sebag, J.; LSST Project Team

2010-01-01

The LSST is a complete observing system that acquires and archives images, processes and analyzes them, and publishes reduced images and catalogs of sources and objects. The LSST will operate over a ten year period producing a survey of 20,000 square degrees over the entire southern sky in 6 filters (ugrizy) with each field having been visited several hundred times enabling a wide spectrum of science from fast transients to exploration of dark matter and dark energy. The LSST itself is a complex system of systems consisting of the 8.4m three mirror telescope, a 3.2 billion pixel camera, and a peta-scale data management system. The LSST project uses a Model Based Systems Engineering (MBSE) methodology to ensure an integrated approach to system design and rigorous definition of system interfaces and specifications. The MBSE methodology is applied through modeling of the LSST's systems with the System Modeling Language (SysML). The SysML modeling recursively establishes the threefold relationship between requirements, logical & physical functional decomposition and definition, and system and component behavior at successively deeper levels of abstraction and detail. The MBSE approach is applied throughout all stages of the project from design, to validation and verification, though to commissioning.

Printable Solid-State Lithium-Ion Batteries: A New Route toward Shape-Conformable Power Sources with Aesthetic Versatility for Flexible Electronics.

PubMed

Kim, Se-Hee; Choi, Keun-Ho; Cho, Sung-Ju; Choi, Sinho; Park, Soojin; Lee, Sang-Young

2015-08-12

Forthcoming flexible/wearable electronic devices with shape diversity and mobile usability garner a great deal of attention as an innovative technology to bring unprecedented changes in our daily lives. From the power source point of view, conventional rechargeable batteries (one representative example is a lithium-ion battery) with fixed shapes and sizes have intrinsic limitations in fulfilling design/performance requirements for the flexible/wearable electronics. Here, as a facile and efficient strategy to address this formidable challenge, we demonstrate a new class of printable solid-state batteries (referred to as "PRISS batteries"). Through simple stencil printing process (followed by ultraviolet (UV) cross-linking), solid-state composite electrolyte (SCE) layer and SCE matrix-embedded electrodes are consecutively printed on arbitrary objects of complex geometries, eventually leading to fully integrated, multilayer-structured PRISS batteries with various form factors far beyond those achievable by conventional battery technologies. Tuning rheological properties of SCE paste and electrode slurry toward thixotropic fluid characteristics, along with well-tailored core elements including UV-cured triacrylate polymer and high boiling point electrolyte, is a key-enabling technology for the realization of PRISS batteries. This process/material uniqueness allows us to remove extra processing steps (related to solvent drying and liquid-electrolyte injection) and also conventional microporous separator membranes, thereupon enabling the seamless integration of shape-conformable PRISS batteries (including letters-shaped ones) into complex-shaped objects. Electrochemical behavior of PRISS batteries is elucidated via an in-depth analysis of cell impedance, which provides a theoretical basis to enable sustainable improvement of cell performance. We envision that PRISS batteries hold great promise as a reliable and scalable platform technology to open a new concept of cell architecture and fabrication route toward flexible power sources with exceptional shape conformability and aesthetic versatility.

Analyzing CRISM hyperspectral imagery using PlanetServer.

NASA Astrophysics Data System (ADS)

Figuera, Ramiro Marco; Pham Huu, Bang; Minin, Mikhail; Flahaut, Jessica; Halder, Anik; Rossi, Angelo Pio

2017-04-01

Mineral characterization of planetary surfaces bears great importance for space exploration. In order to perform it, orbital hyperspectral imagery is widely used. In our research we use Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) [1] TRDR L observations with a spectral range of 1 to 4 µm. PlanetServer comprises a server, a web client and a Python client/API. The server side uses the Array DataBase Management System (DBMS) Raster Data Manager (Rasdaman) Community Edition [2]. OGC standards such as the Web Coverage Processing Service (WCPS) [3], an SQL-like language capable to query information along the image cube, are implemented in the PetaScope component [4]. The client side uses NASA's Web World Wind [5] allowing the user to access the data in an intuitive way. The client consists of a globe where all cubes are deployed, a main menu where projections, base maps and RGB combinations are provided, and a plot dock where the spectral information is shown. The RGB combinator tool allows to do band combination such as the CRISM products [6] using WCPS. The spectral information is retrieved using WCPS and shown in the plot dock/widget. The USGS splib06a library [7] is available to compare CRISM vs. laboratory spectra. The Python API provides an environment to create RGB combinations that can be embedded into existing pipelines. All employed libraries and tools are open source and can be easily adapted to other datasets. PlanetServer stands as a promising tool for spectral analysis on planetary bodies. M3/Moon and OMEGA datasets will be soon available. [1] S. Murchie et al., "Compact Connaissance Imaging Spectrometer for Mars (CRISM) on Mars Reconnaissance Orbiter (MRO)," J. Geophys. Res. E Planets,2007. [2] P. Baumann, A. Dehmel, P. Furtado, R. Ritsch, and N. Widmann, "The multidimensional database system RasDaMan," ACM SIGMOD Rec., vol. 27, no. 2, pp. 575-577, Jun. 1998. [3] P. Baumann, "The OGC web coverage processing service (WCPS) standard," Geoinformatica, vol. 14, no. 4, Jul. 2010. [4] A. Aiordǎchioaie and P. Baumann, "PetaScope: An open-source implementation of the OGC WCS Geo service standards suite," Lect. Notes Comput. Sci. (including Subser. Lect. Notes Artif. Intell. Lect. Notes Bioinformatics), vol. 6187 LNCS, pp. 160-168, Jun. 2010. [5] P. Hogan, C. Maxwell, R. Kim, and T. Gaskins, "World Wind 3D Earth Viewing," Apr. 2007. [6] C. E. Viviano-Beck et al., "Revised CRISM spectral parameters and summary products based on the currently detected mineral diversity on Mars," J. Geophys. Res. E Planets, vol. 119, no. 6, pp. 1403-1431, Jun. 2014. [7] R. N. Clark et al., "USGS digital spectral library splib06a: U.S. Geological Survey, Digital Data Series 231," 2007. [Online]. Available: http://speclab.cr.usgs.gov/spectral.lib06.

Synthesis of branched cores by poly-O-alkylation reaction under phase transfer conditions. A systematic study

NASA Astrophysics Data System (ADS)

Landeros, José M.; Silvestre, Hugo A.; Guadarrama, Patricia

2013-04-01

In the present paper is described a systematic study of poly-O-alkylation reactions of pentaerythritol (PE) and 1,1,1-tris(hydroxymethyl)ethane (TME) by 1,4 Michael addition, under phase transfer catalysis (PTC), considering the effect of: (1) the organophilicity of PTC (three different catalysts were tested), (2) PTC concentration (from catalytic to equimolar conditions), and (3) the regime of addition of reactants coexisting in the aqueous phase of the heterogeneous reaction system. The less organophilic transfer agent showed the best performance on these reactions. In our case, benzyltriethylammonium chloride (TEBAC) gathers the best features. The presence of NaOH as base, promotes the interfacial mechanism and not the bulk one. Out of the optimal range of concentration of NaOH (35-40%), competition between nucleophiles can occur, due to the saturation of the medium. Regarding the regime of addition of reactants, the scenario where NaOH and TEBAC are less time in contact, favors the formation of the desired products. Finally, the deprotection of tert-butyl groups of the poly-O-alkylated compounds is described, to get branched cores with terminal carboxylic acid groups in good yields (90-94%). Spectroscopic properties, such as IR, 1H and 13C NMR, of the synthesized compounds are also described.

Structure-activity relationship studies on a Trp dendrimer with dual activities against HIV and enterovirus A71. Modifications on the amino acid.

PubMed

Martínez-Gualda, Belén; Sun, Liang; Rivero-Buceta, Eva; Flores, Aida; Quesada, Ernesto; Balzarini, Jan; Noppen, Sam; Liekens, Sandra; Schols, Dominique; Neyts, Johan; Leyssen, Pieter; Mirabelli, Carmen; Camarasa, María-José; San-Félix, Ana

2017-03-01

We have recently described a new class of dendrimers with tryptophan (Trp) on the surface that show dual antiviral activities against HIV and EV71 enterovirus. The prototype compound of this family is a pentaerythritol derivative with 12 Trps on the periphery. Here we complete the structure-activity relationship studies of this family to identify key features that might be significant for the antiviral activity. With this aim, novel dendrimers containing different amino acids (aromatic and non-aromatic), tryptamine (a "decarboxylated" analogue of Trp) and N-methyl Trp on the periphery have been prepared. Dendrimer with N-Methyl Trp was the most active against HIV-1 and HIV-2 while dendrimer with tyrosine was endowed with the most potent antiviral activity against EV71. This tyrosine dendrimer proved to inhibit a large panel of EV71 clinical isolates (belonging to different clusters) in the low nanomolar/high picomolar range. In addition, a new synthetic procedure (convergent approach) has been developed for the synthesis of the prototype and some other dendrimers. This convergent approach proved more efficient (higher yields, easier purification) than the divergent approach previously reported. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Excited state dynamics can be used to probe donor-acceptor distances for H-tunneling reactions catalyzed by flavoproteins.

PubMed

Hardman, Samantha J O; Pudney, Christopher R; Hay, Sam; Scrutton, Nigel S

2013-12-03

In enzyme systems where fast motions are thought to contribute to H-transfer efficiency, the distance between hydrogen donor and acceptor is a very important factor. Sub-ångstrom changes in donor-acceptor distance can have a large effect on the rate of reaction, so a sensitive probe of these changes is a vital tool in our understanding of enzyme function. In this study we use ultrafast transient absorption spectroscopy to investigate the photoinduced electron transfer rates, which are also very sensitive to small changes in distance, between coenzyme analog, NAD(P)H4, and the isoalloxazine center in the model flavoenzymes morphinone reductase (wild-type and selected variants) and pentaerythritol tetranitrate reductase (wild-type). It is shown that upon addition of coenzyme to the protein the rate of photoinduced electron transfer is increased. By comparing the magnitude of this increase with existing values for NAD(P)H4-FMN distances, based on charge-transfer complex absorbance and experimental kinetic isotope effect reaction data, we show that this method can be used as a sensitive probe of donor-acceptor distance in a range of enzyme systems. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive

DOE PAGES

Shan, Tzu -Ray; Wixom, Ryan R.; Thompson, Aidan P.

2016-08-01

In both continuum hydrodynamics simulations and also multimillion atom reactive molecular dynamics simulations of shockwave propagation in single crystal pentaerythritol tetranitrate (PETN) containing a cylindrical void, we observed the formation of an initial radially symmetric hot spot. By extending the simulation time to the nanosecond scale, however, we observed the transformation of the small symmetric hot spot into a longitudinally asymmetric hot region extending over a much larger volume. Performing reactive molecular dynamics shock simulations using the reactive force field (ReaxFF) as implemented in the LAMMPS molecular dynamics package, we showed that the longitudinally asymmetric hot region was formed bymore » coalescence of the primary radially symmetric hot spot with a secondary triangular hot zone. We showed that the triangular hot zone coincided with a double-shocked region where the primary planar shockwave was overtaken by a secondary cylindrical shockwave. The secondary cylindrical shockwave originated in void collapse after the primary planar shockwave had passed over the void. A similar phenomenon was observed in continuum hydrodynamics shock simulations using the CTH hydrodynamics package. Furthermore, the formation and growth of extended asymmetric hot regions on nanosecond timescales has important implications for shock initiation thresholds in energetic materials.« less

Analysis of explosives using corona discharge ionization combined with ion mobility spectrometry-mass spectrometry.

PubMed

Lee, Jihyeon; Park, Sehwan; Cho, Soo Gyeong; Goh, Eun Mee; Lee, Sungman; Koh, Sung-Suk; Kim, Jeongkwon

2014-03-01

Corona discharge ionization combined with ion mobility spectrometry-mass spectrometry (IMS-MS) was utilized to investigate five common explosives: cyclonite (RDX), trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), cyclotetramethylenetetranitramine (HMX), and 2,4-dinitrotoluene (DNT). The MS scan and the selected ion IMS analyses confirmed the identities of the existing ion species and their drift times. The ions observed were RDX·NO3(-), TNT(-), PETN·NO3(-), HMX·NO3(-), and DNT(-), with average drift times of 6.93 ms, 10.20 ms, 9.15 ms, 12.24 ms, 11.30 ms, and 8.89 ms, respectively. The reduced ion mobility values, determined from a standard curve calculated by linear regression of (normalized drift times)(-1) versus literature K0 values, were 2.09, 1.38, 1.55, 1.15, 1.25, and 1.60 cm(2) V(-1) s(-1), respectively. The detection limits were found to be 0.1 ng for RDX, 10 ng for TNT, 0.5 ng for PETN, 5.0 ng for HMX, and 10 ng for DNT. Simplified chromatograms were observed when nitrogen, as opposed to air, was used as the drift gas, but the detection limits were approximately 10 times worse (i.e., less sensitivity of detection). © 2013 Elsevier B.V. All rights reserved.

Molecular dynamics simulations of flame propagation along a monopropellant PETN coupled with multi-walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Jain, S.; Mo, G.; Qiao, L.

2017-02-01

Reactive molecular dynamics simulations were conducted to study the flame speed enhancement phenomenon of a solid mono-propellant, Pentaerythritol Tetranitrate (PETN), when coupled to highly conductive multi-walled carbon nanotubes (MWCNTs). The simulations were based on the first-principles derived reactive force field, ReaxFF, which includes both the physical changes such as thermal transport and the chemical changes such as bond breaking and forming. An annular deposition of a PETN layer around the MWCNTs was considered. The thickness of the PETN layer and the diameter of the MWCNT were varied to understand the effect of the MWCNT loading ratio on the flame propagation. Flame speed enhancements up to 3 times the bulk value were observed. An optimal MWCNT loading ratio was determined. The enhancement was attributed to the layering of the PETN molecules around the MWCNT, which increased the heat transport among the PETN molecules near the MWCNT surface, thus causing the flame to travel faster. Furthermore, a stronger ignition source was required for the MWCNT-PETN complex because of the higher thermal transport among the PETN molecules along the MWCNT, which makes the ignition energy dissipate more quickly. Lastly, the MWCNT remained unburned during the PETN combustion process.

Atomic-Scale Theoretical Studies of Fundamental Properties and Processes in CHNO Plastic-Bonded Explosive Constituent Materials under Static and Dynamic Compression

NASA Astrophysics Data System (ADS)

Sewell, Thomas

2013-06-01

The results of recent theoretical atomic-scale studies of CHNO plastic-bonded explosive constituent materials will be presented, emphasizing the effects of static and dynamic compression on structure, vibrational spectroscopy, energy redistribution, and dynamic deformation processes. Among the chemical compounds to be discussed are pentaerythritol tetranitrate (PETN), hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX), nitromethane, and hydroxyl-terminated polybutadiene (HTPB). Specific topics to be discussed include pressure-dependent terahertz IR absorption spectra in crystalline PETN and RDX, microscopic material flow characteristics and energy localization during and after pore collapse in shocked (100)-oriented RDX, establishment of local thermodynamic temperature and the approach to thermal equilibrium in shocked (100)-oriented nitromethane, and structural changes and relaxation phenomena that occur in shocked amorphous cis-HTPB. In the case of shocked HTPB, comparisons will be made between results obtained using fully-atomic and coarse-grained (united atom) molecular dynamics force field models. Rather than attempting to discuss any given topic in extended detail, 3-4 vignettes will be presented that highlight outstanding scientific questions and the predictive methods and tools we are developing to answer them. The U.S. Defense Threat Reduction Agency and Office of Naval Research supported this research.

Selective detection of trace nitroaromatic, nitramine, and nitrate ester explosive residues using a three-step fluorimetric sensing process: a tandem turn-off, turn-on sensor.

PubMed

Sanchez, Jason C; Toal, Sarah J; Wang, Zheng; Dugan, Regina E; Trogler, William C

2007-11-01

Detection of trace quantities of explosive residues plays a key role in military, civilian, and counter-terrorism applications. To advance explosives sensor technology, current methods will need to become cheaper and portable while maintaining sensitivity and selectivity. The detection of common explosives including trinitrotoluene (TNT), cyclotrimethylenetrinitramine, cyclotetramethylene-tetranitramine, pentaerythritol tetranitrate, 2,4,6-trinitrophenyl-N-methylnitramine, and trinitroglycerin may be carried out using a three-step process combining "turn-off" and "turn-on" fluorimetric sensing. This process first detects nitroaromatic explosives by their quenching of green luminescence of polymetalloles (lambda em approximately 400-510 nm). The second step places down a thin film of 2,3-diaminonaphthalene (DAN) while "erasing" the polymetallole luminescence. The final step completes the reaction of the nitramines and/or nitrate esters with DAN resulting in the formation of a blue luminescent traizole complex (lambda(em) = 450 nm) providing a "turn-on" response for nitramine and nitrate ester-based explosives. Detection limits as low as 2 ng are observed. Solid-state detection of production line explosives demonstrates the applicability of this method to real world situations. This method offers a sensitive and selective detection process for a diverse group of the most common high explosives used in military and terrorist applications today.

Characterization of red mud-epoxy intumescent char using surface imaging and micro analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arogundade, A. I., E-mail: ajiunolorioba@gmail.com; Megat-Yusoff, P. S. M., E-mail: puteris@petronas.com.my; Faiz, A.

In this study, red mud (RM), an oxide waste was proposed as reinforcing, synergistic filler for the traditional epoxy intumescent coating (IC). 5.5 wt% of acid-modified and unmodified red mud were introduced into the basic intumescent formulation of ammonium polyphosphate (APP), pentaerythritol (PER) and melamine (MEL). In order to predict effect of modification on its suitability, Field emission electron scanning microscopy and Fourier transform infra red were used to obtain detailed characteristics such as the cell size, pore distribution, homogeneity and chemical composition of the red mud-epoxy carbonaceous char. Both acid-modified and unmodified RM-filled ICs produced chars with smaller andmore » more closely packed cells compared to chars from the unfilled coating. Both coating types had hard carbonaceous metal phosphate coverings that could act as heat barriers. The unmodified red mud was found to be antagonistic to the intumescent action with an expansion of only 2 times the initial thickness. The leached, low iron-red mud produced an expansion of 15 times the initial thickness, but possessed a hollow interior. From these findings, it may be deduced that while acid leaching of red mud may improve intumescent expansion, it would be necessary to optimize the percent filler loading to improve residual mass.« less

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shan, Tzu -Ray; Wixom, Ryan R.; Thompson, Aidan P.

In both continuum hydrodynamics simulations and also multimillion atom reactive molecular dynamics simulations of shockwave propagation in single crystal pentaerythritol tetranitrate (PETN) containing a cylindrical void, we observed the formation of an initial radially symmetric hot spot. By extending the simulation time to the nanosecond scale, however, we observed the transformation of the small symmetric hot spot into a longitudinally asymmetric hot region extending over a much larger volume. Performing reactive molecular dynamics shock simulations using the reactive force field (ReaxFF) as implemented in the LAMMPS molecular dynamics package, we showed that the longitudinally asymmetric hot region was formed bymore » coalescence of the primary radially symmetric hot spot with a secondary triangular hot zone. We showed that the triangular hot zone coincided with a double-shocked region where the primary planar shockwave was overtaken by a secondary cylindrical shockwave. The secondary cylindrical shockwave originated in void collapse after the primary planar shockwave had passed over the void. A similar phenomenon was observed in continuum hydrodynamics shock simulations using the CTH hydrodynamics package. Furthermore, the formation and growth of extended asymmetric hot regions on nanosecond timescales has important implications for shock initiation thresholds in energetic materials.« less

Allergic contact dermatitis caused by acrylic-based medical dressings and adhesives.

PubMed

Mestach, Lien; Huygens, Sara; Goossens, An; Gilissen, Liesbeth

2018-06-11

Acrylates and methacrylates are acrylic resin monomers that are known to induce skin sensitization as a result of their presence in different materials, such as nail cosmetics, dental materials, printing inks, and adhesives. Allergic contact dermatitis resulting from the use of modern wound dressings containing them has only rarely been reported. To describe 2 patients who developed allergic contact dermatitis caused by acrylic-based modern medical dressings and/or adhesives. The medical charts of patients observed since 1990 were retrospectively reviewed for (meth)acrylate allergy resulting from contact with such materials, and their demographic characteristics and patch test results were analysed. Two patients were observed in 2014 and 2016 who had presented with positive patch test reactions to several acrylic-based dressings and/or adhesive materials, and to several (meth)acrylates, that is, hydroxyethyl acrylate, hydroxyethyl methacrylate, ethyleneglycol dimethacrylate, bisphenol A-glycidyl methacrylate/epoxy-acrylate, urethane diacrylate, and/or penta-erythritol acrylate. Allergic contact dermatitis needs to be considered in patients with eczematous reactions or delayed healing following the use of acrylic-based modern dressings or adhesives. However, identification of the culprit allergen is hampered by poor cooperation from the producers, so adequate labelling of medical devices is an urgent necessity. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Long-term use of short- and long-acting nitrates in stable angina pectoris.

PubMed

Kosmicki, Marek Antoni

2009-05-01

Long-acting nitrates are effective antianginal drugs during initial treatment. However, their therapeutic value is compromised by the rapid development of tolerance during sustained therapy, which means that their clinical efficacy is decreased during long-term use. Sublingual nitroglycerin (NTG), a short-acting nitrate, is suitable for the immediate relief of angina. In patients with stable angina treated with oral long-acting nitrates, NTG maintains its full anti-ischemic effect both after initial oral ingestion and after intermittent long-term oral administration. However, NTG attenuates this effect during continuous treatment, when tolerance to oral nitrates occurs, and this is called cross-tolerance. In stable angina long-acting nitrates are considered third-line therapy because a nitrate-free interval is required to avoid the development of tolerance. Nitrates vary in their potential to induce the development of tolerance. During long-lasting nitrate therapy, except pentaerythritol tetranitrate (PETN), one can observe the development of reactive oxygen species (ROS) inside the muscular cell of a vessel wall, and these bind with nitric oxide (NO). This leads to decreased NO activity, thus, nitrate tolerance. PETN has no tendency to form ROS, and therefore during long-term PETN therapy, there is probably no tolerance or cross-tolerance, as during treatment with other nitrates.

Manipulating explosive sensitivity through structural modifications in a nitrate ester system

NASA Astrophysics Data System (ADS)

Manner, Virginia

2017-06-01

Understanding how condensed phase effects influence sensitivity is essential for developing next generation insensitive high explosives. However, the ability to predictably manipulate explosive sensitivity remains an elusive goal. Explosive sensitivity has been suggested to be governed by multiple factors, from intramolecular effects such as bond dissociation energy, oxygen balance, and the electrostatic potential of reactive functional groups, to larger scale effects, such as crystal structure and hot spot formation. We have developed derivatives of the explosive pentaerythritol tetranitrate (PETN) and examined them experimentally and theoretically, in order to better understand which properties influence sensitivity. With this molecular framework, we can evaluate how small changes to the structure of the molecule influence qualities such as oxygen balance, heat of formation, heat capacity, compressibility, crystal packing, and hydrogen bonding, through techniques such as differential scanning calorimetry, x-ray crystallography, and atomistic simulation. We have also used small-scale sensitivity testing as an initial tool to screen for large and consistent differences in handling sensitivity. We will discuss the many factors that contribute to sensitivity in this series of systematically-modified molecules as well as in existing well-studied explosive systems, such as triaminotrinitrobenzene (TATB) and nitroglycerin (NG). In collaboration with: Thomas Myers, Marc Cawkwell, Edward Kober, Bryce Tappan, Geoffrey Brown, Mary Sandstrom, LOS ALAMOS NATL LAB.

Micron-scale Reactive Atomistic Simulation of Void Collapse and Hotspot Growth in PETN

NASA Astrophysics Data System (ADS)

Thompson, Aidan; Shan, Tzu-Ray; Wixom, Ryan

2015-06-01

Material defects and other heterogeneities such as dislocations, micro-porosity, and grain boundaries play key roles in the shock-induced initiation of detonation in energetic materials. We performed non-equilibrium molecular dynamics simulations to explore the effect of nanoscale voids on hotspot growth and initiation in micron-scale pentaerythritol tetranitrate (PETN) crystals under weak shock loading (Up = 1.25 km/s; Us = 4.5 km/s). We used the ReaxFF potential implemented in LAMMPS. We built a pseudo-2D PETN crystal with dimensions 0.3 μm × 0.22 μm × 1.3 nm containing a 20 nm cylindrical void. Once the initial shockwave traversed the entire sample, the shock-front absorbing boundary condition was applied, allowing the simulation to continue beyond 1 nanosecond. Results show an exponentially increasing hotspot growth rate. The hotspot morphology is initially symmetric about the void axis, but strong asymmetry develops at later times, due to strong coupling between exothermic chemistry, temperature, and divergent secondary shockwaves emanating from the collapsing void. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Laser-induced damage threshold tests of ultrafast multilayer dielectric coatings in various environmental conditions relevant for operation of ELI beamlines laser systems

NASA Astrophysics Data System (ADS)

Ďurák, Michal; Velpula, Praveen Kumar; Kramer, Daniel; Cupal, Josef; Medřík, Tomáš; Hřebíček, Jan; Golasowski, Jiří; Peceli, Davorin; Kozlová, Michaela; Rus, Bedřich

2017-01-01

Increasing the laser-induced damage resistance of optical components is one of the major challenges in the development of Peta-watt (PW) class laser systems. The extreme light infrastructure (ELI) beamlines project will provide ultrafast laser systems with peak powers up to 10 PW available every minute and PW class beams at 10 Hz complemented by a 5-TW, 1-kHz beamline. Sustainable performance of PW class laser systems relies on the durability of the employed optical components. As part of an effort to evaluate the damage resistance of components utilized in ELI beamlines systems, damage thresholds of several optical multilayer dielectric coatings were measured with different laser parameters and in different environments. Three coatings were tested with 10 Hz and 1 kHz pulse repetition rates, and the effect of a cleaning treatment on their damage resistance was examined. To explore the damage threshold behavior at different vacuum levels, one coating was subject to tests at various residual gas pressures. No change of damage threshold in a high vacuum with respect to ambient pressure was recorded. The effect of the cleaning treatment was found to be inconsistent, suggesting that development of the optimal cleaning treatment for a given coating requires consideration of its specific properties.

Design of the protoDUNE raw data management infrastructure

DOE PAGES

Fuess, S.; Illingworth, R.; Mengel, M.; ...

2017-10-01

The Deep Underground Neutrino Experiment (DUNE) will employ a set of Liquid Argon Time Projection Chambers (LArTPC) with a total mass of 40 kt as the main components of its Far Detector. In order to validate this technology and characterize the detector performance at full scale, an ambitious experimental program (called “protoDUNE”) has been initiated which includes a test of the large-scale prototypes for the single-phase and dual-phase LArTPC technologies, which will run in a beam at CERN. The total raw data volume that is slated to be collected during the scheduled 3-month beam run is estimated to be inmore » excess of 2.5 PB for each detector. This data volume will require that the protoDUNE experiment carefully design the DAQ, data handling and data quality monitoring systems to be capable of dealing with challenges inherent with peta-scale data management while simultaneously fulfilling the requirements of disseminating the data to a worldwide collaboration and DUNE associated computing sites. Here in this paper, we present our approach to solving these problems by leveraging the design, expertise and components created for the LHC and Intensity Frontier experiments into a unified architecture that is capable of meeting the needs of protoDUNE.« less

Expert consensus on an in vitro approach to assess ...

EPA Pesticide Factsheets

Report from an international workshop with the goal of reviewing the state-of-the-science and determine the technical needs to develop an in vitro system that will reduce and eventually replace the use of animals for evaluating the potential inhalation toxicity of nanomaterials (NMs) in a regulatory setting. Workshop was co-organized in February 2015 by the PETA International Science Consortium Ltd. with the National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods an international workshop that was attended by representatives from industry, government, academia, and non-governmental organizations with expertise in in vivo and in vitro lung systems, respiratory toxicology, inhalation particle dosimetry, nanotoxicology, and hazard and human health risk analysis. This report provides an overview of the presentations, discussions, and recommendations of the participants on the design of an in vitro system for the prediction of pulmonary fibrosis. The workshop participants identified multi-walled carbon nanotubes (MWCNTs), which have been shown to induce fibrosis in animal experiments and represent an important commercial nanomaterial class, as representative pro-fibrogenic NMs to use for the development of an in vitro test system. Recommendations were made for designing a system using lung relevant cells co-cultured at the air-liquid interface to assess the pro-fibrogenic potential of aerosolized MWCNTs, while consider

Design of the protoDUNE raw data management infrastructure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fuess, S.; Illingworth, R.; Mengel, M.

The Deep Underground Neutrino Experiment (DUNE) will employ a set of Liquid Argon Time Projection Chambers (LArTPC) with a total mass of 40 kt as the main components of its Far Detector. In order to validate this technology and characterize the detector performance at full scale, an ambitious experimental program (called “protoDUNE”) has been initiated which includes a test of the large-scale prototypes for the single-phase and dual-phase LArTPC technologies, which will run in a beam at CERN. The total raw data volume that is slated to be collected during the scheduled 3-month beam run is estimated to be inmore » excess of 2.5 PB for each detector. This data volume will require that the protoDUNE experiment carefully design the DAQ, data handling and data quality monitoring systems to be capable of dealing with challenges inherent with peta-scale data management while simultaneously fulfilling the requirements of disseminating the data to a worldwide collaboration and DUNE associated computing sites. Here in this paper, we present our approach to solving these problems by leveraging the design, expertise and components created for the LHC and Intensity Frontier experiments into a unified architecture that is capable of meeting the needs of protoDUNE.« less

Development of massive multilevel molecular dynamics simulation program, Platypus (PLATform for dYnamic Protein Unified Simulation), for the elucidation of protein functions.

PubMed

Takano, Yu; Nakata, Kazuto; Yonezawa, Yasushige; Nakamura, Haruki

2016-05-05

A massively parallel program for quantum mechanical-molecular mechanical (QM/MM) molecular dynamics simulation, called Platypus (PLATform for dYnamic Protein Unified Simulation), was developed to elucidate protein functions. The speedup and the parallelization ratio of Platypus in the QM and QM/MM calculations were assessed for a bacteriochlorophyll dimer in the photosynthetic reaction center (DIMER) on the K computer, a massively parallel computer achieving 10 PetaFLOPs with 705,024 cores. Platypus exhibited the increase in speedup up to 20,000 core processors at the HF/cc-pVDZ and B3LYP/cc-pVDZ, and up to 10,000 core processors by the CASCI(16,16)/6-31G** calculations. We also performed excited QM/MM-MD simulations on the chromophore of Sirius (SIRIUS) in water. Sirius is a pH-insensitive and photo-stable ultramarine fluorescent protein. Platypus accelerated on-the-fly excited-state QM/MM-MD simulations for SIRIUS in water, using over 4000 core processors. In addition, it also succeeded in 50-ps (200,000-step) on-the-fly excited-state QM/MM-MD simulations for the SIRIUS in water. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

Proton acceleration to above 5.5 MeV by interaction of 1017 W/cm2 laser pulse with H2O nano-wire targets

NASA Astrophysics Data System (ADS)

Schleifer, E.; Bruner, N.; Eisenmann, S.; Botton, M.; Pikuz, S. A., Jr.; Faenov, A. Y.; Gordon, D.; Zigler, A.

2011-05-01

Compact sources of high energy protons (50-500MeV) are expected to be key technology in a wide range of scientific applications 1-8. Particularly promising is the target normal sheah acceleration (TNSA) scheme 9,10, holding record level of 67MeV protons generated by a peta-Watt laser 11. In general, laser intensity exceeding 1018 W/cm2 is required to produce MeV level protons. Enhancing the energy of generated protons using compact laser sources is very attractive task nowadays. Recently, nano-scale targets were used to accelerate ions 12,13. Here we report on the first generation of 5.5-7.5MeV protons by modest laser intensities (4.5 × 1017 W/cm2) interacting with H2O nano-wires (snow) deposited on a Sapphire substrate. In this setup, the plasma near the tip of the nano-wire is subject to locally enhanced laser intensity with high spatial gradients, and confined charge separation is obtained. Electrostatic fields of extremely high intensities are produced, and protons are accelerated to MeV-level energies. Nano-wire engineered targets will relax the demand of peak energy from laser based sources.

Examining the Chemical and Structural Properties that Influence the Sensitivity of Energetic Nitrate Esters

DOE PAGES

Manner, Virginia W.; Cawkwell, Marc; Kober, Edward M.; ...

2018-03-09

The sensitivity of explosives is controlled by factors that span from intrinsic chemical reactivity and chemical intramolecular effects to mesoscale structure and defects, and has been a topic of extensive study for over 50 years. Due to these complex competing chemical and physical elements, a unifying relationship between molecular framework, crystal structure, and sensitivity has yet to be developed. In order to move towards this goal, ideally experimental studies should be performed on systems with small, systematic structural modifications, with modeling utilized to interpret experimental results. Pentaerythritol tetranitrate (PETN) is a common nitrate ester explosive that has been widely studiedmore » due to its use in military and commercial explosives. We have synthesized PETN derivatives with modified sensitivity characteristics by substituting the CCH 2ONO 2 moiety with other substituents, including CH, CNH 2, CNH3X, CCH 3, and PO. We relate the handling sensitivity properties of each PETN derivative to its structural properties, and discuss the potential roles of thermodynamic properties such as heat capacity and heat of formation, thermal stability, crystal structure, compressibility, and inter- and intramolecular hydrogen bonding on impact sensitivity. Reactive molecular dynamics (MD) simulations of the C/H/N/O-based PETN-derivatives have been performed under cook-off conditions that mimic those accessed in impact tests. These simulations infer how changes in chemistry affect the subsequent decomposition pathways.« less

Analysis of nitrogen-based explosives with desorption atmospheric pressure photoionization mass spectrometry.

PubMed

Kauppila, T J; Flink, A; Pukkila, J; Ketola, R A

2016-02-28

Fast methods that allow the in situ analysis of explosives from a variety of surfaces are needed in crime scene investigations and home-land security. Here, the feasibility of the ambient mass spectrometry technique desorption atmospheric pressure photoionization (DAPPI) in the analysis of the most common nitrogen-based explosives is studied. DAPPI and desorption electrospray ionization (DESI) were compared in the direct analysis of trinitrotoluene (TNT), trinitrophenol (picric acid), octogen (HMX), cyclonite (RDX), pentaerythritol tetranitrate (PETN), and nitroglycerin (NG). The effect of different additives in DAPPI dopant and in DESI spray solvent on the ionization efficiency was tested, as well as the suitability of DAPPI to detect explosives from a variety of surfaces. The analytes showed ions only in negative ion mode. With negative DAPPI, TNT and picric acid formed deprotonated molecules with all dopant systems, while RDX, HMX, PETN and NG were ionized by adduct formation. The formation of adducts was enhanced by addition of chloroform, formic acid, acetic acid or nitric acid to the DAPPI dopant. DAPPI was more sensitive than DESI for TNT, while DESI was more sensitive for HMX and picric acid. DAPPI could become an important method for the direct analysis of nitroaromatics from a variety of surfaces. For compounds that are thermally labile, or that have very low vapor pressure, however, DESI is better suited. Copyright © 2016 John Wiley & Sons, Ltd.

Low-pressure barrier discharge ion source using air as a carrier gas and its application to the analysis of drugs and explosives.

PubMed

Usmanov, Dilshadbek T; Yu, Zhan; Chen, Lee Chuin; Hiraoka, Kenzo; Yamabe, Shinichi

2016-02-01

In this work, a low-pressure air dielectric-barrier discharge (DBD) ion source using a capillary with the inner diameter of 0.115 and 12 mm long applicable to miniaturized mass spectrometers was developed. The analytes, trinitrotoluene (TNT), 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), 1,3,5,7-tetranitroperhydro-1,3,5,7-tetrazocine (HMX), pentaerythritol tetranitrate (PETN), nitroglycerine (NG), hexamethylene triperoxide diamine (HMTD), caffeine, cocaine and morphine, introduced through the capillary, were ionized by a low-pressure air DBD. The ion source pressures were changed by using various sizes of the ion sampling orifice. The signal intensities of those analytes showed marked pressure dependence. TNT was detected with higher sensitivity at lower pressure but vice versa for other analytes. For all analytes, a marked signal enhancement was observed when a grounded cylindrical mesh electrode was installed in the DBD ion source. Among nine analytes, RDX, HMX, NG and PETN could be detected as cluster ions [analyte + NO3 ](-) even at low pressure and high temperature up to 180 °C. The detection indicates that these cluster ions are stable enough to survive under present experimental conditions. The unexpectedly high stabilities of these cluster ions were verified by density functional theory calculation. Copyright © 2016 John Wiley & Sons, Ltd.

Examining the Chemical and Structural Properties that Influence the Sensitivity of Energetic Nitrate Esters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manner, Virginia W.; Cawkwell, Marc; Kober, Edward M.

The sensitivity of explosives is controlled by factors that span from intrinsic chemical reactivity and chemical intramolecular effects to mesoscale structure and defects, and has been a topic of extensive study for over 50 years. Due to these complex competing chemical and physical elements, a unifying relationship between molecular framework, crystal structure, and sensitivity has yet to be developed. In order to move towards this goal, ideally experimental studies should be performed on systems with small, systematic structural modifications, with modeling utilized to interpret experimental results. Pentaerythritol tetranitrate (PETN) is a common nitrate ester explosive that has been widely studiedmore » due to its use in military and commercial explosives. We have synthesized PETN derivatives with modified sensitivity characteristics by substituting the CCH 2ONO 2 moiety with other substituents, including CH, CNH 2, CNH3X, CCH 3, and PO. We relate the handling sensitivity properties of each PETN derivative to its structural properties, and discuss the potential roles of thermodynamic properties such as heat capacity and heat of formation, thermal stability, crystal structure, compressibility, and inter- and intramolecular hydrogen bonding on impact sensitivity. Reactive molecular dynamics (MD) simulations of the C/H/N/O-based PETN-derivatives have been performed under cook-off conditions that mimic those accessed in impact tests. These simulations infer how changes in chemistry affect the subsequent decomposition pathways.« less

Study of the biodegradation and in vivo biocompatibility of novel biomaterials.

PubMed

Fulzele, S V; Satturwar, P M; Dorle, A K

2003-09-01

The degradation of two rosin-based biomaterials, the glycerol ester of maleic rosin (GMR) and the pentaerythritol ester of maleic rosin (PMR), was examined in vitro in phosphate-buffered saline at pH 7.4 and in vivo in a subcutaneous rat model. Free films of the two biomaterials with mean thickness 0.4+/-0.02 mm were used for the study. The initial biocompatibility was followed by microscopic examination of the inflammatory tissue response to the implanted films. Sample weight loss and molecular weight decline of the free films was used to monitor the degradation quantitatively, while surface morphological changes were analysed for qualitative estimation. Biocompatibility response was followed on post-operative days 7, 14, 21 and 28 and compared with those of poly(DL-lactic-co-glycolic acid) (PLGA) (50:50) films. Both biomaterials showed slow in vitro degradation when compared with the in vivo rate. The mechanism followed was, however, bulk degradation of the films. The penta-esterified form of maleic rosin was observed to degrade more rapidly than glycerol esterified maleic rosin. The acute and subacute inflammatory reactions were characterized by fibrosis at the end of 28 days. The biomaterials showed reasonable tissue tolerance to the extent evaluated. There was a total absence of tissue necrosis or abscess formation for all implanted films. The response, although not identical to that of PLGA, is reasonable, promising new drug delivery applications for rosin biomaterials.

Direct Analysis in Real Time Mass Spectrometry of Potential By-Products from Homemade Nitrate Ester Explosive Synthesis

PubMed Central

Sisco, Edward; Forbes, Thomas P.

2016-01-01

This work demonstrates the coupling of direct analysis in real time (DART) ionization with time-of-flight mass spectrometry (MS) in an off-axis configuration for the trace detection and analysis of potential partially nitrated and dimerized by-products of homemade nitrate ester explosive synthesis. Five compounds relating to the synthesis of nitroglycerin (NG) and pentaerythritol tetranitrate (PETN) were examined. Deprotonated ions and adducts with molecular oxygen, nitrite, and nitrate were observed in the mass spectral responses of these compounds. A global optimum temperature of 350 °C for the by-products investigated here, enabled single nanogram to sub nanogram trace detection. Matrix effects were examined through a series of mixtures containing one or more compounds (sugar alcohol precursors, by-products, and/or explosives) across a range of mass loadings. The explosives MS responses experienced competitive ionization in the presence of all by-products. The magnitude of this influence corresponded to both the degree of by-product nitration and the relative mass loading of the by-product to the explosive. This work provides a characterization of potential by-products from homemade nitrate ester synthesis, including matrix effects and potential challenges that might arise from the trace detection of homemade explosives (HMEs) containing impurities. Detection and understanding of HME impurities and complex mixtures may provide valuable information for the screening and sourcing of homemade nitrate ester explosives. PMID:26838397

Determining the effects of routine fingermark detection techniques on the subsequent recovery and analysis of explosive residues on various substrates.

PubMed

King, Sam; Benson, Sarah; Kelly, Tamsin; Lennard, Chris

2013-12-10

An offender who has recently handled bulk explosives would be expected to deposit latent fingermarks that are contaminated with explosive residues. However, fingermark detection techniques need to be applied in order for these fingermarks to be detected and recorded. Little information is available in terms of how routine fingermark detection methods impact on the subsequent recovery and analysis of any explosive residues that may be present. If an identifiable fingermark is obtained and that fingermark is found to be contaminated with a particular explosive then that may be crucial evidence in a criminal investigation (including acts of terrorism involving improvised explosive devices). The principal aims of this project were to investigate: (i) the typical quantities of explosive material deposited in fingermarks by someone who has recently handled bulk explosives; and (ii) the effects of routine fingermark detection methods on the subsequent recovery and analysis of explosive residues in such fingermarks. Four common substrates were studied: paper, glass, plastic (polyethylene plastic bags), and metal (aluminium foil). The target explosive compounds were 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), as well as chlorate and nitrate ions. Recommendations are provided in terms of the application of fingermark detection methods on surfaces that may contain explosive residues. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Spectroscopic detection of exogenous materials in latent fingerprints treated with powders and lifted off with adhesive tapes.

PubMed

Banas, A; Banas, K; Breese, M B H; Loke, J; Lim, S K

2014-07-01

Fingerprint evidence offers great value to criminal investigations since it is an internationally recognized and established means of human identification. With recent advances in modern technology, scientists have started analyzing not only the ridge patterns of fingerprints but also substances which can be found within them. The aim of this work was to determine whether Fourier transform infrared (FTIR) spectromicroscopy could be used to detect contamination in a fingerprint which was dusted with powder (a technique already recognized as an effective and reliable method for developing latent fingerprints) and subsequently lifted off with adhesive tape. Explosive materials (pentaerythritol tetranitrate, C-4, TNT) and noncontrolled substances (sugar, aspirin) were used to prepare contaminated fingerprints on various substrates. Freshly deposited fingermarks with powders which were lifted off with adhesive tapes (provided by Singapore Police Force) were analyzed using a Bruker Hyperion 2000 microscope at the ISMI beamline (Singapore Synchrotron Light Source) with an attenuated total reflection objective. FTIR spectroscopy is a nondestructive technique which requires almost no sample preparation. Further, the fingerprint under analysis remains in pristine condition, allowing subsequent analysis if necessary. All analyzed substances were successfully distinguished using their FTIR spectra in powdered and lifted fingerprints. This method has the potential to significantly impact forensic science by greatly enhancing the information that can be obtained from the study of fingerprints.

Toxicological and pharmacological concerns on oxidative stress and related diseases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saeidnia, Soodabeh; College of Pharmacy and Nutrition, University of Saskatchewan, Saskatoon; Abdollahi, Mohammad, E-mail: Mohammad@TUMS.Ac.Ir

2013-12-15

Although reactive oxygen species (ROS) such as superoxide, hydrogen peroxide and hydroxyl radical are generated as the natural byproduct of normal oxygen metabolism, they can create oxidative damage via interaction with bio-molecules. The role of oxidative stress as a remarkable upstream part is frequently reported in the signaling cascade of inflammation as well as chemo attractant production. Even though hydrogen peroxide can control cell signaling and stimulate cell proliferation at low levels, in higher concentrations it can initiate apoptosis and in very high levels may create necrosis. So far, the role of ROS in cellular damage and death is wellmore » documented with implicating in a broad range of degenerative alterations e.g. carcinogenesis, aging and other oxidative stress related diseases (OSRDs). Reversely, it is cleared that antioxidants are potentially able to suppress (at least in part) the immune system and to enhance the normal cellular protective responses to tissue damage. In this review, we aimed to provide insights on diverse OSRDs, which are correlated with the concept of oxidative stress as well as its cellular effects that can be inhibited by antioxidants. Resveratrol, angiotensin converting enzyme inhibitors, angiotensin receptor blockers, statins, nebivolol and carvedilol, pentaerythritol tetranitrate, mitochondria-targeted antioxidants, and plant-derived drugs (alone or combined) are the potential medicines that can be used to control OSRD.« less

Ablation properties of inorganic filler modified benzoxazine composite coating irradiated by high-intensity continuous laser

NASA Astrophysics Data System (ADS)

Xu, Feng; Ma, Zhuang; Li, Hezhang; Gao, Lihong; Wang, Fuchi

2017-05-01

Benzoxazine resin with good heat resistance, low combustion heat release and high char yield is a promising thermosetting resin. Meanwhile, research shows that the inorganic filler can effectively improve the thermodynamic property of the resin. It makes that the inorganic filler modified benzoxazine may have a potential application in laser ablation. The benzoxazine coating with and without inorganic filler ammonium polyphosphate, melamine and pentaerythritol (P-BOZ and BOZ) were prepared by brush and thermal curing method. The ablation properties of these coatings irradiated by high-intensity laser were investigated. The scanning electron microscope, Raman spectroscopy and thermal gravimetric analysis were used to characterize the micrographs, carbon layer structure and thermodynamic property of the sample. Results show that the composite coating has excellent thermal protective properties. The back temperature of 20 wt% P-BOZ coating under different parameter laser power (1000W/cm2, 5s; 1000W/cm2, 10s) are 40% lower than these of the BOZ coating and the 20 wt% P-BOZ has higher mass ablation rate. In the surface layer of the irradiated area, dense carbon layer is produced which reduces the absorb of the laser energy of the interior. In the interior of the sample, a large number of closed bell shaped holes are generated which are beneficial to obstruct the heat conduction.

Persistence of pentolite (PETN and TNT) in soil microcosms and microbial enrichment cultures.

PubMed

Arbeli, Ziv; Garcia-Bonilla, Erika; Pardo, Cindy; Hidalgo, Kelly; Velásquez, Trigal; Peña, Luis; C, Eliana Ramos; Avila-Arias, Helena; Molano-Gonzalez, Nicolás; Brandão, Pedro F B; Roldan, Fabio

2016-05-01

Pentolite is a mixture (1:1) of 2,4,6-trinitrotoluene (TNT) and pentaerythritol tetranitrate (PETN), and little is known about its fate in the environment. This study was aimed to determine the dissipation of pentolite in soils under laboratory conditions. Microcosm experiments conducted with two soils demonstrated that dissipation rate of PETN was significantly slower than that of TNT. Interestingly, the dissipation of PETN was enhanced by the presence of TNT, while PETN did not enhanced the dissipation of TNT. Pentolite dissipation rate was significantly faster under biostimulation treatment (addition of carbon source) in soil from the artificial wetland, while no such stimulation was observed in soil from detonation field. In addition, the dissipation rate of TNT and PETN in soil from artificial wetland under biostimulation was significantly faster than the equivalent abiotic control, although it seems that non-biological processes might also be important for the dissipation of TNT and PETN. Transformation of PETN was also slower during establishment of enrichment culture using pentolite as the sole nitrogen source. In addition, transformation of these explosives was gradually reduced and practically stopped after the forth cultures transfer (80 days). DGGE analysis of bacterial communities from these cultures indicates that all consortia were dominated by bacteria from the order Burkholderiales and Rhodanobacter. In conclusion, our results suggest that PETN might be more persistent than TNT.

Novel uses of detonator diagnostics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gibson, John R.; Wilde, Zakary Robert; Tasker, Douglas George

A novel combination of diagnostics is being used to research the physics of detonator initiation. The explosive PETN (Pentaerythritol tetranitrate) commonly used in detonators, is also a piezo-electric material that, when sufficiently shocked, emits an electromagnetic field in the radio frequency (RF) range, along crystal fracture planes. In an effort to capture this RF signal, a new diagnostic was created. A copper foil, used as an RF antenna, was wrapped around a foam fixture encompassing a PETN pellet. Rogowski coils were used to obtain the change in current with respect to time (di/dt) the detonator circuit, in and polyvinylidene difluoridemore » (PVDF) stress sensors were used to capture shockwave arrival time. The goal of these experiments is to use these diagnostics to study the reaction response of a PETN pellet of known particle size to shock loading with various diagnostics including an antenna to capture RF emissions. Our hypothesis is that RF feedback may signify the rate of deflagration to detonation transition (DDT) or lack thereof. The new diagnostics and methods will be used to determine the timing of start of current, bridge burst, detonator breakout timing and RF generated from detonation. These data will be compared to those of currently used diagnostics in order to validate the accuracy of these new methods. Future experiments will incorporate other methods of validation including dynamic radiography, optical initiation and use of magnetic field sensors.« less

Trace Detection of RDX, HMX and PETN Explosives Using a Fluorescence Spot Sensor

PubMed Central

Wang, Chen; Huang, Helin; Bunes, Benjamin R.; Wu, Na; Xu, Miao; Yang, Xiaomei; Yu, Li; Zang, Ling

2016-01-01

1,3,5-trinitroperhydro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and pentaerythritol tetranitrate (PETN), the major components in plastic explosives, pose a significant threat to public safety. A quick, sensitive, and low-cost detection method for these non-volatile explosives is eagerly demanded. Here we present a fluo-spot approach, which can be employed for in situ detection of trace amount of explosives. The sensor molecule is a charge-transfer fluorophore, DCM, which is strongly fluorescent in its pristine state, but non-fluorescent after the quick reaction with NO2· (or NO2+) generated from the UV photolysis of RDX, HMX (or PETN). When fabricated within silica gel TLC plate, the fluo-spot sensor features high sensitivity owing to the large surface area and porous structure of the substrate. The sensor reaction mechanism was verified by various experimental characterizations, including chromatography, UV-Vis absorption and fluorescence spectroscopy, MS and 1H NMR spectrometry. The fluo-spot also demonstrated high selectivity towards RDX, HMX and PETN, as no significant fluorescence quenching was observed for other chemical compounds including common nitro-aromatic explosives and inorganic oxidative compounds. The DCM sensor can also be used as an economical spray kit to directly spot the explosives by naked eyes, implying great potential for quick, low-cost trace explosives detection. PMID:27146290

Trace Detection of RDX, HMX and PETN Explosives Using a Fluorescence Spot Sensor.

PubMed

Wang, Chen; Huang, Helin; Bunes, Benjamin R; Wu, Na; Xu, Miao; Yang, Xiaomei; Yu, Li; Zang, Ling

2016-05-05

1,3,5-trinitroperhydro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and pentaerythritol tetranitrate (PETN), the major components in plastic explosives, pose a significant threat to public safety. A quick, sensitive, and low-cost detection method for these non-volatile explosives is eagerly demanded. Here we present a fluo-spot approach, which can be employed for in situ detection of trace amount of explosives. The sensor molecule is a charge-transfer fluorophore, DCM, which is strongly fluorescent in its pristine state, but non-fluorescent after the quick reaction with NO2· (or NO2(+)) generated from the UV photolysis of RDX, HMX (or PETN). When fabricated within silica gel TLC plate, the fluo-spot sensor features high sensitivity owing to the large surface area and porous structure of the substrate. The sensor reaction mechanism was verified by various experimental characterizations, including chromatography, UV-Vis absorption and fluorescence spectroscopy, MS and (1)H NMR spectrometry. The fluo-spot also demonstrated high selectivity towards RDX, HMX and PETN, as no significant fluorescence quenching was observed for other chemical compounds including common nitro-aromatic explosives and inorganic oxidative compounds. The DCM sensor can also be used as an economical spray kit to directly spot the explosives by naked eyes, implying great potential for quick, low-cost trace explosives detection.

Toward 10-km mesh global climate simulations

NASA Astrophysics Data System (ADS)

Ohfuchi, W.; Enomoto, T.; Takaya, K.; Yoshioka, M. K.

2002-12-01

An atmospheric general circulation model (AGCM) that runs very efficiently on the Earth Simulator (ES) was developed. The ES is a gigantic vector-parallel computer with the peak performance of 40 Tflops. The AGCM, named AFES (AGCM for ES), was based on the version 5.4.02 of an AGCM developed jointly by the Center for Climate System Research, the University of Tokyo and the Japanese National Institute for Environmental Sciences. The AFES was, however, totally rewritten in FORTRAN90 and MPI while the original AGCM was written in FORTRAN77 and not capable of parallel computing. The AFES achieved 26 Tflops (about 65 % of the peak performance of the ES) at resolution of T1279L96 (10-km horizontal resolution and 500-m vertical resolution in middle troposphere to lower stratosphere). Some results of 10- to 20-day global simulations will be presented. At this moment, only short-term simulations are possible due to data storage limitation. As ten tera flops computing is achieved, peta byte data storage are necessary to conduct climate-type simulations at this super-high resolution global simulations. Some possibilities for future research topics in global super-high resolution climate simulations will be discussed. Some target topics are mesoscale structures and self-organization of the Baiu-Meiyu front over Japan, cyclogenecsis over the North Pacific and typhoons around the Japan area. Also improvement in local precipitation with increasing horizontal resolution will be demonstrated.

Characterizing Milky Way Tidal Streams and Dark Matter with MilkyWay@home

NASA Astrophysics Data System (ADS)

Newberg, Heidi Jo; Shelton, Siddhartha; Weiss, Jake

2018-01-01

MilkyWay@home is a 0.5 PetaFLOPS volunteer computing platform that is mapping out the density substructure of the Sagittarius Dwarf Tidal Stream, the so-called bifurcated portion of the Sagittarius Stream, and the Virgo Overdensity, using turnoff stars from the Sloan Digital Sky Survey. It is also using the density of stars along tidal streams such as the Orphan Stream to constrain properties of the dwarf galaxy progenitor of this stream, including the dark matter portion. Both of these programs are enabled by a specially-built optimization package that uses differential evolution or particle swarm methods to find the optimal model parameters to fit a set of data. To fit the density of tidal streams, 20 parameters are simultaneously fit to each 2.5-degree-wide stripe of SDSS data. Five parameters describing the stellar and dark matter profile of the Orphan Stream progenitor and the time that the dwarf galaxy has been evolved through the Galactic potential are used in an n-body simulation that is then fit to observations of the Orphan Stream. New results from MilkyWay@home will be presented. This project was supported by NSF grant AST 16-15688, the NASA/NY Space Grant fellowship, and contributions made by The Marvin Clan, Babette Josephs, Manit Limlamai, and the 2015 Crowd Funding Campaign to Support Milky Way Research.

BitTorious volunteer: server-side extensions for centrally-managed volunteer storage in BitTorrent swarms.

PubMed

Lee, Preston V; Dinu, Valentin

2015-11-04

Our publication of the BitTorious portal [1] demonstrated the ability to create a privatized distributed data warehouse of sufficient magnitude for real-world bioinformatics studies using minimal changes to the standard BitTorrent tracker protocol. In this second phase, we release a new server-side specification to accept anonymous philantropic storage donations by the general public, wherein a small portion of each user's local disk may be used for archival of scientific data. We have implementated the server-side announcement and control portions of this BitTorrent extension into v3.0.0 of the BitTorious portal, upon which compatible clients may be built. Automated test cases for the BitTorious Volunteer extensions have been added to the portal's v3.0.0 release, supporting validation of the "peer affinity" concept and announcement protocol introduced by this specification. Additionally, a separate reference implementation of affinity calculation has been provided in C++ for informaticians wishing to integrate into libtorrent-based projects. The BitTorrent "affinity" extensions as provided in the BitTorious portal reference implementation allow data publishers to crowdsource the extreme storage prerequisites for research in "big data" fields. With sufficient awareness and adoption of BitTorious Volunteer-based clients by the general public, the BitTorious portal may be able to provide peta-scale storage resources to the scientific community at relatively insignificant financial cost.

Spatial characterization of the meltwater field from icebergs in the Weddell Sea.

PubMed

Helly, John J; Kaufmann, Ronald S; Vernet, Maria; Stephenson, Gordon R

2011-04-05

We describe the results from a spatial cyberinfrastructure developed to characterize the meltwater field around individual icebergs and integrate the results with regional- and global-scale data. During the course of the cyberinfrastructure development, it became clear that we were also building an integrated sampling planning capability across multidisciplinary teams that provided greater agility in allocating expedition resources resulting in new scientific insights. The cyberinfrastructure-enabled method is a complement to the conventional methods of hydrographic sampling in which the ship provides a static platform on a station-by-station basis. We adapted a sea-floor mapping method to more rapidly characterize the sea surface geophysically and biologically. By jointly analyzing the multisource, continuously sampled biological, chemical, and physical parameters, using Global Positioning System time as the data fusion key, this surface-mapping method enables us to examine the relationship between the meltwater field of the iceberg to the larger-scale marine ecosystem of the Southern Ocean. Through geospatial data fusion, we are able to combine very fine-scale maps of dynamic processes with more synoptic but lower-resolution data from satellite systems. Our results illustrate the importance of spatial cyberinfrastructure in the overall scientific enterprise and identify key interfaces and sources of error that require improved controls for the development of future Earth observing systems as we move into an era of peta- and exascale, data-intensive computing.

Spatial characterization of the meltwater field from icebergs in the Weddell Sea

PubMed Central

Helly, John J.; Kaufmann, Ronald S.; Vernet, Maria; Stephenson, Gordon R.

2011-01-01

We describe the results from a spatial cyberinfrastructure developed to characterize the meltwater field around individual icebergs and integrate the results with regional- and global-scale data. During the course of the cyberinfrastructure development, it became clear that we were also building an integrated sampling planning capability across multidisciplinary teams that provided greater agility in allocating expedition resources resulting in new scientific insights. The cyberinfrastructure-enabled method is a complement to the conventional methods of hydrographic sampling in which the ship provides a static platform on a station-by-station basis. We adapted a sea-floor mapping method to more rapidly characterize the sea surface geophysically and biologically. By jointly analyzing the multisource, continuously sampled biological, chemical, and physical parameters, using Global Positioning System time as the data fusion key, this surface-mapping method enables us to examine the relationship between the meltwater field of the iceberg to the larger-scale marine ecosystem of the Southern Ocean. Through geospatial data fusion, we are able to combine very fine-scale maps of dynamic processes with more synoptic but lower-resolution data from satellite systems. Our results illustrate the importance of spatial cyberinfrastructure in the overall scientific enterprise and identify key interfaces and sources of error that require improved controls for the development of future Earth observing systems as we move into an era of peta- and exascale, data-intensive computing. PMID:21444769

Bio-soliton model that predicts non-thermal electromagnetic frequency bands, that either stabilize or destabilize living cells.

PubMed

Geesink, J H; Meijer, D K F

2017-01-01

Solitons, as self-reinforcing solitary waves, interact with complex biological phenomena such as cellular self-organization. A soliton model is able to describe a spectrum of electromagnetism modalities that can be applied to understand the physical principles of biological effects in living cells, as caused by endogenous and exogenous electromagnetic fields and is compatible with quantum coherence. A bio-soliton model is proposed, that enables to predict which eigen-frequencies of non-thermal electromagnetic waves are life-sustaining and which are, in contrast, detrimental for living cells. The particular effects are exerted by a range of electromagnetic wave eigen-frequencies of one-tenth of a Hertz till Peta Hertz that show a pattern of 12 bands, and can be positioned on an acoustic reference frequency scale. The model was substantiated by a meta-analysis of 240 published articles of biological electromagnetic experiments, in which a spectrum of non-thermal electromagnetic waves were exposed to living cells and intact organisms. These data support the concept of coherent quantized electromagnetic states in living organisms and the theories of Fröhlich, Davydov and Pang. It is envisioned that a rational control of shape by soliton-waves and related to a morphogenetic field and parametric resonance provides positional information and cues to regulate organism-wide systems properties like anatomy, control of reproduction and repair.

The application of single particle aerosol mass spectrometry for the detection and identification of high explosives and chemical warfare agents

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martin, Audrey Noreen

2006-01-01

Single Particle Aerosol Mass Spectrometry (SPAMS) was evaluated as a real-time detection technique for single particles of high explosives. Dual-polarity time-of-flight mass spectra were obtained for samples of 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitro-1,3,5-triazinane (RDX), and pentaerythritol tetranitrate (PETN); peaks indicative of each compound were identified. Composite explosives, Comp B, Semtex 1A, and Semtex 1H were also analyzed, and peaks due to the explosive components of each sample were present in each spectrum. Mass spectral variability with laser fluence is discussed. The ability of the SPAMS system to identify explosive components in a single complex explosive particle (~1 pg) without the need formore » consumables is demonstrated. SPAMS was also applied to the detection of Chemical Warfare Agent (CWA) simulants in the liquid and vapor phases. Liquid simulants for sarin, cyclosarin, tabun, and VX were analyzed; peaks indicative of each simulant were identified. Vapor phase CWA simulants were adsorbed onto alumina, silica, Zeolite, activated carbon, and metal powders which were directly analyzed using SPAMS. The use of metal powders as adsorbent materials was especially useful in the analysis of triethyl phosphate (TEP), a VX stimulant, which was undetectable using SPAMS in the liquid phase. The capability of SPAMS to detect high explosives and CWA simulants using one set of operational conditions is established.« less

Direct analysis in real time mass spectrometry of potential by-products from homemade nitrate ester explosive synthesis.

PubMed

Sisco, Edward; Forbes, Thomas P

2016-04-01

This work demonstrates the coupling of direct analysis in real time (DART) ionization with time-of-flight mass spectrometry (MS) in an off-axis configuration for the trace detection and analysis of potential partially nitrated and dimerized by-products of homemade nitrate ester explosive synthesis. Five compounds relating to the synthesis of nitroglycerin (NG) and pentaerythritol tetranitrate (PETN) were examined. Deprotonated ions and adducts with molecular oxygen, nitrite, and nitrate were observed in the mass spectral responses of these compounds. A global optimum temperature of 350 °C for the by-products investigated here enabled single nanogram to sub nanogram trace detection. Matrix effects were examined through a series of mixtures containing one or more compounds (sugar alcohol precursors, by-products, and/or explosives) across a range of mass loadings. The explosives MS responses experienced competitive ionization in the presence of all by-products. The magnitude of this influence corresponded to both the degree of by-product nitration and the relative mass loading of the by-product to the explosive. This work provides a characterization of potential by-products from homemade nitrate ester synthesis, including matrix effects and potential challenges that might arise from the trace detection of homemade explosives (HMEs) containing impurities. Detection and understanding of HME impurities and complex mixtures may provide valuable information for the screening and sourcing of homemade nitrate ester explosives. Published by Elsevier B.V.

Semi-interpenetrating solid polymer electrolyte based on thiol-ene cross-linker for all-solid-state lithium batteries

NASA Astrophysics Data System (ADS)

Suk, Jungdon; Lee, Yu Hwa; Kim, Do Youb; Kim, Dong Wook; Cho, Song Yun; Kim, Ji Man; Kang, Yongku

2016-12-01

We developed highly promising solid polymer electrolytes (SPEs) based on a novel cross-linker containing star-shaped phosphazene with poly(ethylene oxide) (PEO) branches with very high ionic conductivity (7.6 × 10-4 S cm-1), improved mechanical stability, and good electrochemical stability for all-solid-state lithium batteries. In particular, allyl groups were introduced at the ends of the cross-linker in order to overcome the easy self-polymerization of existing cross-linking acrylate end groups. A novel semi-interpenetrating network (semi-IPN) SPE was prepared by in-situ radical polymerization of a precursor solution containing lithium salt, poly(ethylene glycol) dimethyl ether as a plasticizer, and a mixture of pentaerythritol tetrakis(3-mercaptopropionate) and a synthesized hexakis(allyloxy)cyclotriphosphazene (thiol-ene PAL) as the cross-linker. Batteries employing LiFePO4 as the cathode, lithium foil as the anode, and the SPE thin film as the electrolyte were assembled and tested. At ambient temperature, the initial discharge capacity was 147 mAh/g at 0.1 °C and 132 mAh/g at 0.5 °C, and 97% of the capacity was retained at the 100th cycle. All-solid-state pouch-package lithium cells assembled with the SPEs exhibited stable electrochemical performance, even under a severely wrinkled state. These outstanding properties of SPEs based on thiol-ene PAL demonstrate feasibility for practical battery applications with improved reliability and safety.

Facile construction of macroporous hybrid monoliths via thiol-methacrylate Michael addition click reaction for capillary liquid chromatography.

PubMed

Lin, Hui; Ou, Junjie; Liu, Zhongshan; Wang, Hongwei; Dong, Jing; Zou, Hanfa

2015-01-30

A facile approach based on thiol-methacrylate Michael addition click reaction was developed for construction of porous hybrid monolithic materials. Three hybrid monoliths were prepared via thiol-methacrylate click polymerization by using methacrylate-polyhedral oligomeric silsesquioxane (POSS) (cage mixture, n=8, 10, 12, POSS-MA) and three multi-thiol crosslinkers, 1,6-hexanedithiol (HDT), trimethylolpropane tris(3-mercaptopropionate) (TPTM) and pentaerythritol tetrakis(3-mercaptopropionate) (PTM), respectively, in the presence of porogenic solvents (n-propanol and PEG 200) and a catalyst (dimethylphenylphosphine, DMPP). The obtained monoliths possessed high thermal and chemical stabilities. Besides, they all exhibited high column efficiencies and excellent separation abilities in capillary liquid chromatography (cLC). The highest column efficiency could reach ca. 195,000N/m for butylbenzene on the monolith prepared with POSS-MA and TPTM (monolith POSS-TPTM) in reversed-phase (RP) mode at 0.64mm/s. Good chromatographic performance were all achieved in the separations of polycyclic aromatic hydrocarbons (PAHs), phenols, anilines, EPA 610 as well as bovine serum albumin (BSA) digest. The high column efficiencies in the range of 51,400-117,000N/m (achieved on the monolith POSS-PTM in RP mode) convincingly demonstrated the high separation abilities of these thiol-methacrylate based hybrid monoliths. All the results demonstrated the feasibility of the phosphines catalyzed thiol-methacrylate Michael addition click reaction in fabrication of monolithic columns with high efficiency for cLC applications. Copyright © 2014 Elsevier B.V. All rights reserved.

Doxorubicin-loaded micelles based on multiarm star-shaped PLGA-PEG block copolymers: influence of arm numbers on drug delivery.

PubMed

Ma, Guilei; Zhang, Chao; Zhang, Linhua; Sun, Hongfan; Song, Cunxian; Wang, Chun; Kong, Deling

2016-01-01

Star-shaped block copolymers based on poly(D,L-lactide-co-glycolide) (PLGA) and poly(ethylene glycol) (PEG) (st-PLGA-PEG) were synthesized with structural variation on arm numbers in order to investigate the relationship between the arm numbers of st-PLGA-PEG copolymers and their micelle properties. st-PLGA-PEG copolymers with arm numbers 3, 4 and 6 were synthesized by using different cores such as trimethylolpropane, pentaerythritol and dipentaerythritol, and were characterized by nuclear magnetic resonance and gel permeation chromatography. The critical micelle concentration decreased with increasing arm numbers in st-PLGA-PEG copolymers. The doxorubicin-loaded st-PLGA-PEG micelles were prepared by a modified nanoprecipitation method. Micellar properties such as particle size, drug loading content and in vitro drug release behavior were investigated as a function of the number of arms and compared with each other. The doxorubicin-loaded 4-arm PLGA-PEG micelles were found to have the highest cellular uptake efficiency and cytotoxicity compared with 3-arm PLGA-PEG micelles and 6-arm PLGA-PEG micelles. The results suggest that structural tailoring of arm numbers from st-PLGA-PEG copolymers could provide a new strategy for designing drug carriers of high efficiency. Structural tailoring of arm numbers from star shaped-PLGA-PEG copolymers (3-arm/4-arm/6-arm-PLGA-PEG) could provide a new strategy for designing drug carriers of high efficiency.

Fair-share scheduling algorithm for a tertiary storage system

NASA Astrophysics Data System (ADS)

Jakl, Pavel; Lauret, Jérôme; Šumbera, Michal

2010-04-01

Any experiment facing Peta bytes scale problems is in need for a highly scalable mass storage system (MSS) to keep a permanent copy of their valuable data. But beyond the permanent storage aspects, the sheer amount of data makes complete data-set availability onto live storage (centralized or aggregated space such as the one provided by Scalla/Xrootd) cost prohibitive implying that a dynamic population from MSS to faster storage is needed. One of the most challenging aspects of dealing with MSS is the robotic tape component. If a robotic system is used as the primary storage solution, the intrinsically long access times (latencies) can dramatically affect the overall performance. To speed the retrieval of such data, one could organize the requests according to criterion with an aim to deliver maximal data throughput. However, such approaches are often orthogonal to fair resource allocation and a trade-off between quality of service, responsiveness and throughput is necessary for achieving an optimal and practical implementation of a truly faire-share oriented file restore policy. Starting from an explanation of the key criterion of such a policy, we will present evaluations and comparisons of three different MSS file restoration algorithms which meet fair-share requirements, and discuss their respective merits. We will quantify their impact on a typical file restoration cycle for the RHIC/STAR experimental setup and this, within a development, analysis and production environment relying on a shared MSS service [1].

The Czech National Grid Infrastructure

NASA Astrophysics Data System (ADS)

Chudoba, J.; Křenková, I.; Mulač, M.; Ruda, M.; Sitera, J.

2017-10-01

The Czech National Grid Infrastructure is operated by MetaCentrum, a CESNET department responsible for coordinating and managing activities related to distributed computing. CESNET as the Czech National Research and Education Network (NREN) provides many e-infrastructure services, which are used by 94% of the scientific and research community in the Czech Republic. Computing and storage resources owned by different organizations are connected by fast enough network to provide transparent access to all resources. We describe in more detail the computing infrastructure, which is based on several different technologies and covers grid, cloud and map-reduce environment. While the largest part of CPUs is still accessible via distributed torque servers, providing environment for long batch jobs, part of infrastructure is available via standard EGI tools in EGI, subset of NGI resources is provided into EGI FedCloud environment with cloud interface and there is also Hadoop cluster provided by the same e-infrastructure.A broad spectrum of computing servers is offered; users can choose from standard 2 CPU servers to large SMP machines with up to 6 TB of RAM or servers with GPU cards. Different groups have different priorities on various resources, resource owners can even have an exclusive access. The software is distributed via AFS. Storage servers offering up to tens of terabytes of disk space to individual users are connected via NFS4 on top of GPFS and access to long term HSM storage with peta-byte capacity is also provided. Overview of available resources and recent statistics of usage will be given.

The LSST: A System of Systems

NASA Astrophysics Data System (ADS)

Claver, Chuck F.; Debois-Felsmann, G. P.; Delgado, F.; Hascall, P.; Marshall, S.; Nordby, M.; Schumacher, G.; Sebag, J.; LSST Collaboration

2011-01-01

The Large Synoptic Survey Telescope (LSST) is a complete observing system that acquires and archives images, processes and analyzes them, and publishes reduced images and catalogs of sources and objects. The LSST will operate over a ten year period producing a survey of 20,000 square degrees over the entire [Southern] sky in 6 filters (ugrizy) with each field having been visited several hundred times enabling a wide spectrum of science from fast transients to exploration of dark matter and dark energy. The LSST itself is a complex system of systems consisting of the 8.4m 3-mirror telescope, a 3.2 billion pixel camera, and a peta-scale data management system. The LSST project uses a Model Based Systems Engineering (MBSE) methodology to ensure an integrated approach to system design and rigorous definition of system interfaces and specifications. The MBSE methodology is applied through modeling of the LSST's systems with the System Modeling Language (SysML). The SysML modeling recursively establishes the threefold relationship between requirements, logical & physical functional decomposition and definition, and system and component behavior at successively deeper level of abstraction and detail. The LSST modeling includes the analysis and documenting the flow of command and control information and data between the suite of systems in the LSST observatory that are needed to carry out the activities of the survey. The MBSE approach is applied throughout all stages of the project from design, to validation and verification, though to commissioning.

Using SysML for MBSE analysis of the LSST system

NASA Astrophysics Data System (ADS)

Claver, Charles F.; Dubois-Felsmann, Gregory; Delgado, Francisco; Hascall, Pat; Marshall, Stuart; Nordby, Martin; Schalk, Terry; Schumacher, German; Sebag, Jacques

2010-07-01

The Large Synoptic Survey Telescope is a complex hardware - software system of systems, making up a highly automated observatory in the form of an 8.4m wide-field telescope, a 3.2 billion pixel camera, and a peta-scale data processing and archiving system. As a project, the LSST is using model based systems engineering (MBSE) methodology for developing the overall system architecture coded with the Systems Modeling Language (SysML). With SysML we use a recursive process to establish three-fold relationships between requirements, logical & physical structural component definitions, and overall behavior (activities and sequences) at successively deeper levels of abstraction and detail. Using this process we have analyzed and refined the LSST system design, ensuring the consistency and completeness of the full set of requirements and their match to associated system structure and behavior. As the recursion process proceeds to deeper levels we derive more detailed requirements and specifications, and ensure their traceability. We also expose, define, and specify critical system interfaces, physical and information flows, and clarify the logic and control flows governing system behavior. The resulting integrated model database is used to generate documentation and specifications and will evolve to support activities from construction through final integration, test, and commissioning, serving as a living representation of the LSST as designed and built. We discuss the methodology and present several examples of its application to specific systems engineering challenges in the LSST design.

Genetic delineation between and within the widespread coccolithophore morpho-species Emiliania huxleyi and Gephyrocapsa oceanica (Haptophyta).

PubMed

Bendif, El Mahdi; Probert, Ian; Carmichael, Margaux; Romac, Sarah; Hagino, Kyoko; de Vargas, Colomban

2014-02-01

Emiliania huxleyi and Gephyrocapsa oceanica are abundant coccolithophore morpho-species that play key roles in ocean carbon cycling due to their importance as both primary producers and cal-cifiers. Global change processes such as ocean acidification impact these key calcifying species. The physiology of E. huxleyi, a developing model species, has been widely studied, but its genetic delineation from G. oceanica remains unclear due to a lack of resolution in classical genetic markers. Using nuclear (18S rDNA and 28S rDNA), mitochondrial (cox1, cox2, cox3, rpl16, and dam), and plastidial (16S rDNA, rbcL, tufA, and petA) DNA markers from 99 E. huxleyi and 44 G. oceanica strains, we conducted a multigene/multistrain survey to compare the suitability of different markers for resolving phylogenetic patterns within and between these two morpho-species. The nuclear genes tested did not provide sufficient resolution to discriminate between the two morpho-species that diverged only 291Kya. Typical patterns of incomplete lineage sorting were generated in phylogenetic analyses using plastidial genes. In contrast, full morpho-species delineation was achieved with mitochondrial markers and common intra-morpho-species phylogenetic patterns were observed despite differing rates of DNA substitution. Mitochondrial genes are thus promising barcodes for distinguishing these coccolithophore morpho-species, in particular in the context of environmental monitoring. © 2013 Phycological Society of America.

Secondary electrospray ionization-ion mobility spectrometry for explosive vapor detection.

PubMed

Tam, Maggie; Hill, Herbert H

2004-05-15

The unique capability of secondary electrospray ionization (SESI) as a nonradioactive ionization source to detect analytes in both liquid and gaseous samples was evaluated using aqueous solutions of three common military explosives: cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX), nitroglycerin (NG) and pentaerythritol tetranitrate (PETN). The adducts formed between the compounds and their respective dissociation product, RDX.NO(2)(-), NG.NO(3)(-), and PETN.NO(3)(-), gave the most intense signal for the individual compound but were more sensitive to temperature than other species. These autoadducts were identified as RDX.NO(2)(-), NG.NO(3)(-), and PETN.NO(3)(-) and had maximum signal intensity at 137, 100, and 125 degrees C, respectively. The reduced mobility values of the three compounds were constant over the temperature range from 75 to 225 degrees C. The signal-to-noise ratios for RDX, NG, and PETN at 50 mg L(-1) in methanol-water were 340, 270, and 170, respectively, with a nominal noise of 8 +/- 2 pA. In addition to the investigation of autoadduct formation, the concept of doping the ionization source with nonvolatile adduct-forming agents was investigated and described for the first time. The SESI-IMS detection limit for RDX was 116 microg L(-1) in the presence of a traditional volatile chloride dopant and 5.30 microg L(-1) in the presence of a nonvolatile nitrate dopant. In addition to a lower detection limit, the nitrate dopant also produced a greater response sensitivity and a higher limit of linearity than did the traditional volatile chloride dopant.

A systematic tandem mass spectrometric study of anion attachment for improved detection and acidity evaluation of nitrogen-rich energetic compounds.

PubMed

Gaiffe, Gabriel; Bridoux, Maxime C; Costanza, Christine; Cole, Richard B

2018-01-01

The development of rapid, efficient, and reliable detection methods for the characterization of energetic compounds is of high importance to security forces concerned with terrorist threats. With a mass spectrometric approach, characteristic ions can be produced by attaching anions to analyte molecules in the negative ion mode of electrospray ionization mass spectrometry (ESI-MS). Under optimized conditions, formed anionic adducts can be detected with higher sensitivities as compared with the deprotonated molecules. Fundamental aspects pertaining to the formation of anionic adducts of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), 1,3,5-trinitro-1,3,5-triazinane (RDX), pentaerythritol tetranitrate (PETN), nitroglycerin (NG), and 1,3,5-trinitroso-1,3,5-triazinane energetic (R-salt) compounds using various anions have been systematically studied by ESI-MS and ESI tandem mass spectrometry (collision-induced dissociation) experiments. Bracketing method results show that the gas-phase acidities of PETN, RDX, and HMX fall between those of HF and acetic acid. Moreover, PETN and RDX are each less acidic than HMX in the gas phase. Nitroglycerin was found to be the most acidic among the nitrogen-rich explosives studied. The ensemble of bracketing results allows the construction of the following ranking of gas-phase acidities: PETN (1530-1458 kJ/mol) > RDX (approximately 1458 kJ/mol) > HMX (approximately 1433 kJ/mol) > nitroglycerin (1427-1327.8 kJ/mol). Copyright © 2017 John Wiley & Sons, Ltd.

Synthesis of a new energetic nitrate ester

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chavez, David E

2008-01-01

Nitrate esters have been known as useful energetic materials since the discovery of nitroglycerin by Ascanio Sobrero in 1846. The development of methods to increase the safety and utility of nitroglycerin by Alfred Nobel led to the revolutionary improvement in the utility of nitroglycerin in explosive applications in the form of dynamite. Since then, many nitrate esters have been prepared and incorporated into military applications such as double-based propellants, detonators and as energetic plasticizers. Nitrate esters have also been shown to have vasodilatory effects in humans and thus have been studied and used for treatments of ailments such as angina.more » The mechanism of the biological response towards nitrate esters has been elucidated recently. Interestingly, many of the nitrate esters used for military purposes are liquids (ethylene glycol dinitrate, propylene glycol dinitrate, etc). Pentaerythritol tetranitrate (PETN) is one of the only solid nitrate esters, besides nitrocellulose, that is used in any application. Unfortunately, PETN melting point is above 100 {sup o}C, and thus must be pressed as a solid for detonator applications. A more practical material would be a melt-castable explosive, for potential simplification of manufacturing processes. Herein we describe the synthesis of a new energetic nitrate ester (1) that is a solid at ambient temperatures, has a melting point of 85-86 {sup o}C and has the highest density of any known nitrate ester composed only of carbon, hydrogen, nitrogen and oxygen. We also describe the chemical, thermal and sensitivity properties of 1 as well as some preliminary explosive performance data.« less

Synthesis of Programmable Main-chain Liquid-crystalline Elastomers Using a Two-stage Thiol-acrylate Reaction.

PubMed

Saed, Mohand O; Torbati, Amir H; Nair, Devatha P; Yakacki, Christopher M

2016-01-19

This study presents a novel two-stage thiol-acrylate Michael addition-photopolymerization (TAMAP) reaction to prepare main-chain liquid-crystalline elastomers (LCEs) with facile control over network structure and programming of an aligned monodomain. Tailored LCE networks were synthesized using routine mixing of commercially available starting materials and pouring monomer solutions into molds to cure. An initial polydomain LCE network is formed via a self-limiting thiol-acrylate Michael-addition reaction. Strain-to-failure and glass transition behavior were investigated as a function of crosslinking monomer, pentaerythritol tetrakis(3-mercaptopropionate) (PETMP). An example non-stoichiometric system of 15 mol% PETMP thiol groups and an excess of 15 mol% acrylate groups was used to demonstrate the robust nature of the material. The LCE formed an aligned and transparent monodomain when stretched, with a maximum failure strain over 600%. Stretched LCE samples were able to demonstrate both stress-driven thermal actuation when held under a constant bias stress or the shape-memory effect when stretched and unloaded. A permanently programmed monodomain was achieved via a second-stage photopolymerization reaction of the excess acrylate groups when the sample was in the stretched state. LCE samples were photo-cured and programmed at 100%, 200%, 300%, and 400% strain, with all samples demonstrating over 90% shape fixity when unloaded. The magnitude of total stress-free actuation increased from 35% to 115% with increased programming strain. Overall, the two-stage TAMAP methodology is presented as a powerful tool to prepare main-chain LCE systems and explore structure-property-performance relationships in these fascinating stimuli-sensitive materials.

On the isobaric space of 25-hydroxyvitamin D in human serum: potential for interferences in liquid chromatography/tandem mass spectrometry, systematic errors and accuracy issues.

PubMed

Qi, Yulin; Geib, Timon; Schorr, Pascal; Meier, Florian; Volmer, Dietrich A

2015-01-15

Isobaric interferences in human serum can potentially influence the measured concentration levels of 25-hydroxyvitamin D [25(OH)D], when low resolving power liquid chromatography/tandem mass spectrometry (LC/MS/MS) instruments and non-specific MS/MS product ions are employed for analysis. In this study, we provide a detailed characterization of these interferences and a technical solution to reduce the associated systematic errors. Detailed electrospray ionization Fourier transform ion cyclotron resonance (FTICR) high-resolution mass spectrometry (HRMS) experiments were used to characterize co-extracted isobaric components of 25(OH)D from human serum. Differential ion mobility spectrometry (DMS), as a gas-phase ion filter, was implemented on a triple quadrupole mass spectrometer for separation of the isobars. HRMS revealed the presence of multiple isobaric compounds in extracts of human serum for different sample preparation methods. Several of these isobars had the potential to increase the peak areas measured for 25(OH)D on low-resolution MS instruments. A major isobaric component was identified as pentaerythritol oleate, a technical lubricant, which was probably an artifact from the analytical instrumentation. DMS was able to remove several of these isobars prior to MS/MS, when implemented on the low-resolution triple quadrupole mass spectrometer. It was shown in this proof-of-concept study that DMS-MS has the potential to significantly decrease systematic errors, and thus improve accuracy of vitamin D measurements using LC/MS/MS. Copyright © 2014 John Wiley & Sons, Ltd.

Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations.

PubMed

Wen, Yushi; Zhang, Chaoyang; Xue, Xianggui; Long, Xinping

2015-05-14

Clustering is experimentally and theoretically verified during the complicated processes involved in heating high explosives, and has been thought to influence their detonation properties. However, a detailed description of the clustering that occurs has not been fully elucidated. We used molecular dynamic simulations with an improved reactive force field, ReaxFF_lg, to carry out a comparative study of cluster evolution during the early stages of heating for three representative explosives: 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), β-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and pentaerythritol tetranitrate (PETN). These representatives vary greatly in their oxygen balance (OB), molecular structure, stability and experimental sensitivity. We found that when heated, TATB, HMX and PETN differ in the size, amount, proportion and lifetime of their clusters. We also found that the clustering tendency of explosives decreases as their OB becomes less negative. We propose that the relationship between OB and clustering can be attributed to the role of clustering in detonation. That is, clusters can form more readily in a high explosive with a more negative OB, which retard its energy release, secondary decomposition, further decomposition to final small molecule products and widen its detonation reaction zone. Moreover, we found that the carbon content of the clusters increases during clustering, in accordance with the observed soot, which is mainly composed of carbon as the final product of detonation or deflagration.

Experimental and TD-DFT study of optical absorption of six explosive molecules: RDX, HMX, PETN, TNT, TATP, and HMTD.

PubMed

Cooper, Jason K; Grant, Christian D; Zhang, Jin Z

2013-07-25

Time dependent density function theory (TD-DFT) has been utilized to calculate the excitation energies and oscillator strengths of six common explosives: RDX (1,3,5-trinitroperhydro-1,3,5-triazine), β-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine), TATP (triacetone triperoxide), HMTD (hexamethylene triperoxide diamine), TNT (2,4,6-trinitrotoluene), and PETN (pentaerythritol tetranitrate). The results were compared to experimental UV-vis absorption spectra collected in acetonitrile. Four computational methods were tested including: B3LYP, CAM-B3LYP, ωB97XD, and PBE0. PBE0 outperforms the other methods tested. Basis set effects on the electronic energies and oscillator strengths were evaluated with 6-31G(d), 6-31+G(d), 6-31+G(d,p), and 6-311+G(d,p). The minimal basis set required was 6-31+G(d); however, additional calculations were performed with 6-311+G(d,p). For each molecule studied, the natural transition orbitals (NTOs) were reported for the most prominent singlet excitations. The TD-DFT results have been combined with the IPv calculated by CBS-QB3 to construct energy level diagrams for the six compounds. The results suggest optimization approaches for fluorescence based detection methods for these explosives by guiding materials selections for optimal band alignment between fluorescent probe and explosive analyte. Also, the role of the TNT Meisenheimer complex formation and the resulting electronic structure thereof on of the quenching mechanism of II-VI semiconductors is discussed.

Suicidal ideation in transgender people: Gender minority stress and interpersonal theory factors.

PubMed

Testa, Rylan J; Michaels, Matthew S; Bliss, Whitney; Rogers, Megan L; Balsam, Kimberly F; Joiner, Thomas

2017-01-01

Research has revealed alarmingly high rates of suicidal ideation (SI) and suicide attempts among transgender and gender nonconforming (TGNC) people. This study aims to analyze the role of factors from the gender minority stress and resilience (GMSR) model (Testa, Habarth, Peta, Balsam, & Bockting, 2015), the interpersonal-psychological theory of suicide (IPTS; Joiner, 2005; Van Orden et al., 2010), and the potential integration of these factors, in explaining SI in this population. A convenience sample of 816 TGNC adults responded to measures of current SI, gender minority stressors, and IPTS factors. Path analysis was utilized to test 2 models. Model 1 evaluated the associations between external minority stressors and SI through internal minority stressors. Model 2 examined the relationships between internal minority stressors and SI through IPTS variables (perceived burdensomeness and thwarted belongingness). All GMSR external stressors (rejection, nonaffirmation, victimization, and discrimination), internal stressors (internalized transphobia, negative expectations, and nondisclosure), and IPTS factors (thwarted belongingness and perceived burdensomeness) were related to SI. Both models demonstrated good fit. Model 1 revealed that rejection, nonaffirmation, and victimization were related to SI through experiences of internalized transphobia and negative expectations. Model 2 indicated that internalized transphobia and negative expectations were associated with SI through IPTS factors. The models demonstrate pathways through which GMSR and IPTS constructs relate to one another and confer risk for SI among TGNC individuals. These pathways and several recently proposed constructs examined here provide promising directions for future research and clinical interventions in this area. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Flexible server-side processing of climate archives

NASA Astrophysics Data System (ADS)

Juckes, Martin; Stephens, Ag; Damasio da Costa, Eduardo

2014-05-01

The flexibility and interoperability of OGC Web Processing Services are combined with an extensive range of data processing operations supported by the Climate Data Operators (CDO) library to facilitate processing of the CMIP5 climate data archive. The challenges posed by this peta-scale archive allow us to test and develop systems which will help us to deal with approaching exa-scale challenges. The CEDA WPS package allows users to manipulate data in the archive and export the results without first downloading the data -- in some cases this can drastically reduce the data volumes which need to be transferred and greatly reduce the time needed for the scientists to get their results. Reductions in data transfer are achieved at the expense of an additional computational load imposed on the archive (or near-archive) infrastructure. This is managed with a load balancing system. Short jobs may be run in near real-time, longer jobs will be queued. When jobs are queued the user is provided with a web dashboard displaying job status. A clean split between the data manipulation software and the request management software is achieved by exploiting the extensive CDO library. This library has a long history of development to support the needs of the climate science community. Use of the library ensures that operations run on data by the system can be reproduced by users using the same operators installed on their own computers. Examples using the system deployed for the CMIP5 archive will be shown and issues which need to be addressed as archive volumes expand into the exa-scale will be discussed.

Flexible server-side processing of climate archives

NASA Astrophysics Data System (ADS)

Juckes, M. N.; Stephens, A.; da Costa, E. D.

2013-12-01

The flexibility and interoperability of OGC Web Processing Services are combined with an extensive range of data processing operations supported by the Climate Data Operators (CDO) library to facilitate processing of the CMIP5 climate data archive. The challenges posed by this peta-scale archive allow us to test and develop systems which will help us to deal with approaching exa-scale challenges. The CEDA WPS package allows users to manipulate data in the archive and export the results without first downloading the data -- in some cases this can drastically reduce the data volumes which need to be transferred and greatly reduce the time needed for the scientists to get their results. Reductions in data transfer are achieved at the expense of an additional computational load imposed on the archive (or near-archive) infrastructure. This is managed with a load balancing system. Short jobs may be run in near real-time, longer jobs will be queued. When jobs are queued the user is provided with a web dashboard displaying job status. A clean split between the data manipulation software and the request management software is achieved by exploiting the extensive CDO library. This library has a long history of development to support the needs of the climate science community. Use of the library ensures that operations run on data by the system can be reproduced by users using the same operators installed on their own computers. Examples using the system deployed for the CMIP5 archive will be shown and issues which need to be addressed as archive volumes expand into the exa-scale will be discussed.

Advanced concepts and solutions for geothermal heating applied in Oradea, Romania

NASA Astrophysics Data System (ADS)

Antal, C.; Popa, F.; Mos, M.; Tigan, D.; Popa, B.; Muresan, V.

2017-01-01

Approximately 70% of the total population of Oradea benefits from centralized heating, about 55,000 apartments and 159,000 inhabitants are connected. The heating system of Oradea consists of: sources of thermal energy production (Combined heat and power (CHP) I Oradea and geothermal water heating plants); a transport network of heat; heat distribution network for heating and domestic hot water; substations, most of them equipped with worn and obsolete equipment. Recently, only a few heat exchangers were rehabilitated and electric valves were installed to control the water flow. After heat extraction, geothermal chilled waters from the Oradea area are: discharged into the sewer system of the city, paying a fee to the local water company which manages the city’s sewers; discharged into the small river Peta; or re-injected into the reservoir. In order to ensure environmental protection and a sustainable energy development in Oradea, renewable sources of energy have been promoted in recent years. In this respect, the creation of a new well for geothermal water re-injection into the reservoir limits any accidental thermal pollution of the environment, while ensuring the conservation properties of the aquifer by recharging with geothermal chilled water. The paper presents the achievements of such a project whose aim is to replace thermal energy obtained from coal with geothermal heating. The novelty consists in the fact that within the substation we will replace old heat exchangers, circulation pumps and valves with fully automated substations operating in parallel on both a geothermal system and on a primary heating system of a thermal plant.

Kinetic analysis of central ( sup 11 C)raclopride binding to D2-dopamine receptors studied by PET--a comparison to the equilibrium analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farde, L.; Eriksson, L.; Blomquist, G.

1989-10-01

(11C)Raclopride binding to central D2-dopamine receptors in humans has previously been examined by positron emission tomography (PET). Based on the rapid occurrence of binding equilibrium, a saturation analysis has been developed for the determination of receptor density (Bmax) and affinity (Kd). For analysis of PET measurements obtained with other ligands, a kinetic three-compartment model has been used. In the present study, the brain uptake of (11C)raclopride was analyzed further by applying both a kinetic and an equilibrium analysis to data obtained from four PET experiments in each of three healthy subjects. First regional CBV was determined. In the second andmore » third experiment, (11C)-raclopride with high and low specific activity was used. In a fourth experiment, the (11C)raclopride enantiomer (11C)FLB472 was used to examine the concentration of free radioligand and nonspecific binding in brain. Radio-activity in arterial blood was measured using an automated blood sampling system. Bmax and Kd values for (11C)raclopride binding could be determined also with the kinetic analysis. As expected theoretically, those values were similar to those obtained with the equilibrium analysis. In addition, the kinetic analysis allowed separate determination of the association and dissociation rate constants, kon and koff, respectively. Examination of (11C)raclopride and (11C)FLB472 uptake in brain regions devoid of specific D2-dopamine receptor binding indicated a fourth compartment in which uptake was reversible, nonstereoselective, and nonsaturable in the dose range studied.« less

Using High Performance Computing to Understand Roles of Labile and Nonlabile U(VI) on Hanford 300 Area Plume Longevity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lichtner, Peter C.; Hammond, Glenn E.

Evolution of a hexavalent uranium [U(VI)] plume at the Hanford 300 Area bordering the Columbia River is investigated to evaluate the roles of labile and nonlabile forms of U(VI) on the longevity of the plume. A high fidelity, three-dimensional, field-scale, reactive flow and transport model is used to represent the system. Richards equation coupled to multicomponent reactive transport equations are solved for times up to 100 years taking into account rapid fluctuations in the Columbia River stage resulting in pulse releases of U(VI) into the river. The peta-scale computer code PFLOTRAN developed under a DOE SciDAC-2 project is employed inmore » the simulations and executed on ORNL's Cray XT5 supercomputer Jaguar. Labile U(VI) is represented in the model through surface complexation reactions and its nonlabile form through dissolution of metatorbernite used as a surrogate mineral. Initial conditions are constructed corresponding to the U(VI) plume already in place to avoid uncertainties associated with the lack of historical data for the waste stream. The cumulative U(VI) flux into the river is compared for cases of equilibrium and multirate sorption models and for no sorption. The sensitivity of the U(VI) flux into the river on the initial plume configuration is investigated. The presence of nonlabile U(VI) was found to be essential in explaining the longevity of the U(VI) plume and the prolonged high U(VI) concentrations at the site exceeding the EPA MCL for uranium.« less

A review of the Fukushima nuclear reactor accident: radiation effects on the thyroid and strategies for prevention.

PubMed

Nagataki, Shigenobu; Takamura, Noboru

2014-10-01

This is a summary of the nuclear accident at the Tokyo Electric Power Company Fukushima Daiichi Nuclear Power Stations (FDNPS) on 11 March 2011 to be used as a review of the radiation effects to the thyroid and strategies of prevention. The amount of radioiodine released to the environment following the Fukushima accident was 120 Peta Becquerel, which is approximately one-tenth of that in the Chernobyl accident. Residents near the FDNPS were evacuated within a few days and foodstuffs were controlled within 1 or 2 weeks. Therefore, thyroid radiation doses were less than 100 mSv (intervention levels for stable iodine administration) in the majority of children, including less than 1 year olds, living in the evacuation areas. Because the incidence of childhood thyroid cancer increased in those residing near the site following the Chernobyl accident, thyroid screening of all children (0-18 years old) in the Fukushima Prefecture was started. To date, screening of more than 280 000 children has resulted in the diagnosis of thyroid cancer in 90 children (approximate incidence, 313 per million). Thus, although the dose of radiation was much lower, the incidence of thyroid cancer appears to be much higher than that following the Chernobyl accident. A comparison of the thyroidal consequences following the Fukushima and Chernobyl nuclear reactor accidents is discussed. We also summarize the recent increased incidence in thyroid cancer in the Fukushima area following the accident in relation to increased thyroid ultrasound screening and the use of advanced ultrasound techniques. http://links.lww.com/COE/A8.

Aspirin inhibits surface glycoprotein IIb/IIIa, P-selectin, CD63, and CD107a receptor expression on human platelets.

PubMed

McKenzie, Marcus E; Malinin, Alex I; Bell, Christopher R; Dzhanashvili, Alex; Horowitz, Eric D; Oshrine, Benjamin R; Atar, Dan; Serebruany, Victor L

2003-04-01

Platelet inhibition after aspirin therapy reduces the risk for the development of acute coronary syndromes. However, the mechanism by which aspirin affect platelets other than by prostaglandin blockade is unclear. We sought to determine the in vitro effects of aspirin on the surface expression of nine platelet receptors using whole blood flow cytometry. Blood from 24 healthy volunteers was incubated for 30 min with 1.8 and 7.2 mg/l phosphate-buffered saline-diluted acetylsalicylic acid in the presence or absence of apyrase. Platelet serotonin release, and the surface expression of platelet receptors with or without apyrase were determined using the following monoclonal antibodies: anit-CD41 [glycoprotein (GP)IIb/IIIa], CD42b (GPIb), CD62p (P-selectin), CD51/CD61 (vitronectin receptor), CD31 [platelet/endothelial cellular adhesion molecule-1 (PECAM-1)], CD107a [lysosomal associated membrane protein (LAMP)-1], CD107b (LAMP-2), CD63 (LIMP or LAMP-3), and CD151 (PETA-3). Samples were then immediately fixed with 2% paraformaldehyde, and run on the flow cytometer within 48 h. Aspirin does not affect serotonin release from human platelets. Dose-dependent inhibition of GPIIb/IIIa, P-selectin, CD63, and CD107a receptor expression was observed in the aspirin-treated whole-blood samples. Apyrase potentiates the effects of aspirin, and independently inhibits PECAM-1. In addition to the known effect of irreversibly inhibiting platelet cyclooxygenase-1, thereby blocking thromboxane A(2) synthesis, it appears that aspirin exhibits direct effects on selective major platelet receptors.

On the Structure of Some Pentaerythritol-Related Molecular Crystals with Pseudotetrahedral Molecular Structure. Ordered Structure of 2,2-Bis(bromomethyl)-1,3-propanediol and Orientationally Disordered Structure of 2-Chloromethyl-2-methyl-1,3-dichloropropane; 35Cl NQR

NASA Astrophysics Data System (ADS)

Dou, Shi-qi; Fuess, Hartmut; Strauß, Roman; Weiss, Alarich

1996-06-01

C(CH2Cl)3(CH3), melting point Tm = 291.3 K, shows in the DTA/DSC experiment a phase tran-sition from an orientationally disordered plastic phase I into an ordered phase II at TI ⃗ II = 235.9 K. From 77 K up to TII ⃗ I the 35Cl NQR spectrum is a triplet with (ν in MHz, T=77 K) ν1 = 34.213, ν2 = 34.183, ν3 = 33.786. The 35Cl NQR fade-out temperature Tf = 247 K coincides with TII ⃗ I found from the DSC experiment. The plastic phase of 2-chloromethyl-2-methyl-l,3-propanediol is cubic bcc, Im3m, Z = 2 and the lattice constant increases linearly 755 pm at 235 K to 768 pm at 283 K. In the heating cycle we found (ΔH in kJ/mol): ΔHII ⃗ I = 12.0, ΔSm/R = 1.0. The compound belongs to the group of plastic molecules formed by ellipsoid like distorted tetrahedra and is derived by substitution from methane. The crystal structure of 2,2-bis(bromomethyl)-1,3-propanediol was determined. DTA-DSC show that an orientationally disordered plastic phase does not exist. At room temperature C(CH2Br)2(CH2OH)2 crystallizes monoclinic, space group Cc, Z = 4, a = 628.2 pm, 6 = 2015.5 pm, c = 659.6 pm, β = 94.27°. The molecules interact by intermolecular hydrogen bonds between the OH-groups and by van der Waals forces Br…Br.

Shock Initiation of Explosives - High Temperature Hot Spots Explained

NASA Astrophysics Data System (ADS)

Bassett, Will

2017-06-01

The pore-collapse mechanism for hot spot creation is currently one of the most intensely studied subjects in the initiation of energetic materials. In the present study, we use 1.5 - 3.5 km s-1 laser-driven flyer plates to impact microgram charges of both polymer-bound and pure pentaerythritol tetranitrate (PETN) while recording the temperature and spatially-averaged emissivity with a high-speed optical pyrometer. The 32-color pyrometer has nanosecond time resolution and a high dynamic range with sensitivity to temperatures from 7000 to 2000 K. Hot spot temperatures of 4000 K at impact are observed in the polymer-bound explosive charges where an elastomeric binder is used to fill void spaces. In pure PETN and more heterogeneous polymer-bound charges, in which significant void space is present, hot spot temperatures of 6000 K are observed, similar to previous reports with significant porosity. We attribute these high temperatures to gas-phase products formed in-situ being compressed under the driving shock. Experiments performed under various gas environments (air, butane, etc.) showed a strong influence on observed temperature upon impact. Control experiments where the PETN in the polymer-bound charges were replaced with sucrose and silica reinforce the result that hot spots are a result of in-situ gas formation from decomposition of organic molecules. US Air Force Office of Scientific Research awards FA9550-14-1-0142 and FA9550-16-1-0042; US Army Research Office award W911NF-13-1-0217; Defense Threat Reduction Agency award HDTRA1-12-1-0011. In collaboration with: Belinda Pacheco and Dana Dlott, University of Illinois at Urbana Champaign.

Rapid identification and desorption mechanisms of nitrogen-based explosives by ambient micro-fabricated glow discharge plasma desorption/ionization (MFGDP) mass spectrometry.

PubMed

Tian, CaiYan; Yin, JinWei; Zhao, ZhongJun; Zhang, Yinchenxi; Duan, YiXiang

2017-05-15

A novel technique of micro-fabricated glow discharge plasma desorption/ionization mass spectrometry was investigated for the first time in negative ion mode in this study. Negative ion micro-fabricated glow discharge plasma desorption/ionization mass spectrometry (NI-MFGDP-MS) was successfully applied to identify trace explosives in open air. Six explosives and explosives-related compounds were directly analyzed in seconds with this ion source. The ions of [M-H] - were predominant for 2-methyl-1,3,5-trinitrobenzene (trinitrotoluene, TNT) and 2,4,6-trinitrophenol (picric acid), and [M+NO 3 ] - were dominant ions for 1,3,5-trinitro-perhydro-1,3,5-triazine (cyclonite, RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (octogen, HMX), 1,2,3-trinitroxypropane (nitroglycerin, NG), and pentaerythritol tetranitrate (PETN). The limits of detection (LOD) were from 87.5pgmm -2 to 0.4 fg mm -2 and the relative standard deviation (RSD) ranged between 5.8% and 16.8% for the explosives involved in this study. The reliability of NI-MFGDP-MS was characterized by the analysis of a picric acid-RDX-PETN mixture and a mixture of RDX-pond water. NI-MFGDP-MS and ESI-MS were compared with these explosives and along with collision induced dissociation (CID) experiments. The results showed that electron capture, proton abstraction reaction, nucleophilic attack, ion-molecule attachment, decomposition and anion attachment took place during the NI-MFGDP-MS measurement. These findings provide a guideline and a supplement to the chemical libraries for rapid and accurate detection of explosives. The method shows great potential for fast, in situ, on-line and high throughput detection of explosives in the field of antiterrorism. Copyright © 2017 Elsevier B.V. All rights reserved.

Pharmaceutical analysis of synthetic lipid A-based vaccine adjuvants in poly (D,L-lactic-co-glycolic acid) nanoparticle formulations.

PubMed

Hamdy, Samar; Haddadi, Azita; Somayaji, Vishwa; Ruan, David; Samuel, John

2007-08-15

The present study had two main objectives. First, was to compare the immune stimulatory effect of two synthetic lipid A analogues (7-acyl lipid A and pentaerythritol-based lipid A (PET lipid A)) on maturation/stimulation of bone marrow derived dendritic cells (DCs). Our second objective was to develop a liquid chromatography/mass spectrometry (LC-MS) method for the quantitative analysis of lipid A-based vaccine adjuvants. Treatment of immature DCs with 7-acyl lipid A and PET lipid A up regulated the surface expression of CD86 and CD40 molecules, and also induced similar profile of pro-inflammatory cytokine secretion. LC-MS analyses were performed using a Waters Micromass ZQ 4000 spectrometer, coupled to a Waters 2795 separations module with an autosampler. Calibration curves with R(2)>0.999 were constructed over the concentration range of 1.25-20 microg/ml for the solution of 7-acyl lipid A and PET lipid A. The method was tested in a 3 day validation protocol. The accuracy of the assay at different concentrations tested ranged from 89 to 108% and from 92 to 107% for 7-acyl lipid A and PET lipid A, respectively. The limit of quantification for both 7-acyl lipid A and PET lipid A was 1.25 microg/ml (signal/noise (S/N)) ratio >15:1. The sensitivity of the method (the limit of detection) was 0.35 and 0.15 ng for 7-acyl lipid A and PET lipid A, respectively (S/N ratio between 4:1 or 3:1). As a preliminary application, this method has been successfully applied to the determination of 7-acyl lipid A and PET lipid A content in poly (D,L-lactic-co-glycolic acid) nanoparticles (PLGA-NP).

Use of Mass Spectrometric Vapor Analysis To Improve Canine Explosive Detection Efficiency.

PubMed

Ong, Ta-Hsuan; Mendum, Ted; Geurtsen, Geoff; Kelley, Jude; Ostrinskaya, Alla; Kunz, Roderick

2017-06-20

Canines remain the gold standard for explosives detection in many situations, and there is an ongoing desire for them to perform at the highest level. This goal requires canine training to be approached similarly to scientific sensor design. Developing a canine training regimen is made challenging by a lack of understanding of the canine's odor environment, which is dynamic and typically contains multiple odorants. Existing methodology assumes that the handler's intention is an adequate surrogate for actual knowledge of the odors cuing the canine, but canines are easily exposed to unintentional explosive odors through training material cross-contamination. A sensitive, real-time (∼1 s) vapor analysis mass spectrometer was developed to provide tools, techniques, and knowledge to better understand, train, and utilize canines. The instrument has a detection library of nine explosives and explosive-related materials consisting of 2,4-dinitrotoluene (2,4-DNT), 2,6-dinitrotoluene (2,6-DNT), 2,4,6-trinitrotoluene (TNT), nitroglycerin (NG), 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), pentaerythritol tetranitrate (PETN), triacetone triperoxide (TATP), hexamethylene triperoxide diamine (HMTD), and cyclohexanone, with detection limits in the parts-per-trillion to parts-per-quadrillion range by volume. The instrument can illustrate aspects of vapor plume dynamics, such as detecting plume filaments at a distance. The instrument was deployed to support canine training in the field, detecting cross-contamination among training materials, and developing an evaluation method based on the odor environment. Support for training material production and handling was provided by studying the dynamic headspace of a nonexplosive HMTD training aid that is in development. These results supported existing canine training and identified certain areas that may be improved.

Atmospheric pressure photoionization mass spectrometry as a tool for the investigation of the hydrolysis reaction mechanisms of phosphite antioxidants

NASA Astrophysics Data System (ADS)

Papanastasiou, M.; McMahon, A. W.; Allen, N. S.; Johnson, B. W.; Keck-Antoine, K.; Santos, L.; Neumann, M. G.

2008-08-01

The hydrolysis reaction mechanism of phosphite antioxidants is investigated by liquid chromatography-mass spectrometry (LC/MS). The phosphites were chosen because they differed in chemical structure and phosphorus content. Dopant assisted-atmospheric pressure photoionization (DA-APPI) is chosen as the ion source for the ionization of the compounds. In our previous work, DA-APPI was shown to offer an attractive alternative to atmospheric pressure chemical ionization (APCI) since it provided background-ion free mass spectra and higher sensitivity [M. Papanastasiou, et al., Polymer Degradation and Stability 91 (11) (2006) 2675-2682]. In positive ion mode, the molecules are generally detected in their protonated form. In negative ion mode, the phosphites are unstable and only fragment ions are observed; these however, are characteristic of each phosphite and may be used for the identification of the analytes in complex mixtures. The analytes under investigation are exposed to accelerated humid ageing conditions and their hydrolytic pathway and stability is investigated. Different substituents around the phosphorus atom are shown to have a significant effect on the stability of the phosphites, with phenol substituents producing very hydrolytically stable structures. Alkanox P24 and PEP-36 follow a similar hydrolytic pathway via the scission of the first and then the second POphenol bonds, eventually leading to the formation of phenol, phosphorous acid and pentaerythritol as end products. HP-10 exhibits a rather different structure and the products detected suggest scission of either the POhydrocarbon or one of the POphenol bonds. A phenomenon similar to that of autocatalysis is observed for all phosphites and is attributed to the formation of dialkyl phosphites as intermediate products.

Thermochemical properties of nanometer CL-20 and PETN fabricated using a mechanical milling method

NASA Astrophysics Data System (ADS)

Song, Xiaolan; Wang, Yi; An, Chongwei

2018-06-01

2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and pentaerythritol tetranitrate (PETN), with mean sizes of 73.8 nm and 267.7 nm, respectively, were fabricated on a high-energy ball-mill. Scanning electron microscope (SEM) analysis was used to image the micron-scale morphology of nano-explosives, and the particle size distribution was calculated using the statistics of individual particle sizes obtained from the SEM images. Analyses, such as X-ray diffractometer (XRD), infrared spectroscopy (IR), and X-ray photoelectron spectroscopy (XPS), were also used to confirm whether the crystal phase, molecular structure, and surface elements changed after a long-term milling process. The results were as expected. Thermal analysis was performed at different heating rates. Parameters, such as the activation energy (ES), activation enthalpy (ΔH≠), activation free energy (ΔG≠), activation entropy (ΔS≠), and critical temperature of thermal explosion (Tb), were calculated to determine the decomposition courses of the explosives. Moreover, the thermal decomposition mechanisms of nano CL-20 and nano PETN were investigated using thermal-infrared spectrometry online (DSC-IR) analysis, by which their gas products were also detected. The results indicated that nano CL-20 decomposed to CO2 and N2O and that nano PETN decayed to NO2, which implied a remarkable difference between the decomposition mechanisms of the two explosives. In addition, the mechanical sensitivities of CL-20 and PETN were tested, and the results revealed that nano-explosives were more insensitive than raw ones, and the possible mechanism for this was discussed. Thermal sensitivity was also investigated with a 5 s bursting point test, from which the 5 s bursting point (T5s) and the activation of the deflagration were obtained.

Application of paper spray ionization for explosives analysis.

PubMed

Tsai, Chia-Wei; Tipple, Christopher A; Yost, Richard A

2017-10-15

A desired feature in the analysis of explosives is to decrease the time of the entire analysis procedure, including sampling. A recently utilized ambient ionization technique, paper spray ionization (PSI), provides the possibility of combining sampling and ionization. However, an interesting phenomenon that occurs in generating negatively charged ions pose some challenges in applying PSI to explosives analysis. The goal of this work is to investigate the possible solutions for generating explosives ions in negative mode PSI. The analysis of 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) was performed. Several solvent systems with different surface tensions and additives were compared to determine their effect on the ionization of explosives. The solvents tested include tert-butanol, isopropanol, methanol, and acetonitrile. The additives tested were carbon tetrachloride and ammonium nitrate. Of the solvents tested, isopropanol yielded the best results. In addition, adding ammonium nitrate to the isopropanol enhanced the analyte signal. Experimentally determined limits of detection (LODs) as low as 0.06 ng for PETN, on paper, were observed with isopropanol and the addition of 0.4 mM ammonium nitrate as the spray solution. In addition, the explosive components of two plastic explosive samples, Composition 4 and Semtex, were successfully analyzed via surface sampling when using the developed method. The analysis of explosives using PSI-MS in negative ion mode was achieved. The addition of ammonium nitrate to isopropanol, in general, enhanced the analyte signal and yielded better ionization stability. Real-world explosive samples were analyzed, which demonstrates one of the potential applications of PSI-MS analysis. Copyright © 2017 John Wiley & Sons, Ltd.

Screening methods for assessment of biodegradability of chemicals in seawater--results from a ring test

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nyholm, N.; Kristensen, P.

1992-04-01

An international ring test involving 14 laboratories was organized on behalf of the Commission of the European Economic Communities (EEC) with the purpose of evaluating two proposed screening methods for assessment of biodegradability in seawater: (a) a shake flask die-away test based primarily on analysis of dissolved organic carbon and (b) a closed bottle test based on determination of dissolved oxygen. Both tests are performed with nutrient-enriched natural seawater as the test medium and with no inoculum added other than the natural seawater microflora. The test methods are seawater versions of the modified OECD screening test and the closed bottlemore » test, respectively, adopted by the Organization for Economic Cooperation and Development (OECD) and by the EEC as tests for ready biodegradability.' The following five chemicals were examined: sodium benzoate, aniline, diethylene glycol, pentaerythritol, and 4-nitrophenol. Sodium benzoate and aniline, which are known to be generally readily biodegradable consistently degraded in practically all tests, thus demonstrating the technical feasibility of the methods. Like in previous ring tests with freshwater screening methods variable results were obtained with the other three compounds, which is believed primarily to be due to site-specific differences between the microflora of the different seawater samples used and to some extent also to differences in the applied concentrations of test material. A positive result with the screening methods indicates that the test substance will most likely degrade relatively rapidly in seawater from the site of collection, while a negative test result does not preclude biodegradability under environmental conditions where the concentrations of chemicals are much lower than the concentrations applied for analytical reasons in screening tests.« less

The Organelle Genomes of Hassawi Rice (Oryza sativa L.) and Its Hybrid in Saudi Arabia: Genome Variation, Rearrangement, and Origins

PubMed Central

Zhang, Tongwu; Hu, Songnian; Zhang, Guangyu; Pan, Linlin; Zhang, Xiaowei; Al-Mssallem, Ibrahim S.; Yu, Jun

2012-01-01

Hassawi rice (Oryza sativa L.) is a landrace adapted to the climate of Saudi Arabia, characterized by its strong resistance to soil salinity and drought. Using high quality sequencing reads extracted from raw data of a whole genome sequencing project, we assembled both chloroplast (cp) and mitochondrial (mt) genomes of the wild-type Hassawi rice (Hassawi-1) and its dwarf hybrid (Hassawi-2). We discovered 16 InDels (insertions and deletions) but no SNP (single nucleotide polymorphism) is present between the two Hassawi cp genomes. We identified 48 InDels and 26 SNPs in the two Hassawi mt genomes and a new type of sequence variation, termed reverse complementary variation (RCV) in the rice cp genomes. There are two and four RCVs identified in Hassawi-1 when compared to 93–11 (indica) and Nipponbare (japonica), respectively. Microsatellite sequence analysis showed there are more SSRs in the genic regions of both cp and mt genomes in the Hassawi rice than in the other rice varieties. There are also large repeats in the Hassawi mt genomes, with the longest length of 96,168 bp and 96,165 bp in Hassawi-1 and Hassawi-2, respectively. We believe that frequent DNA rearrangement in the Hassawi mt and cp genomes indicate ongoing dynamic processes to reach genetic stability under strong environmental pressures. Based on sequence variation analysis and the breeding history, we suggest that both Hassawi-1 and Hassawi-2 originated from the Indonesian variety Peta since genetic diversity between the two Hassawi cultivars is very low albeit an unknown historic origin of the wild-type Hassawi rice. PMID:22870184

Level-2 Milestone 3244: Deploy Dawn ID Machine for Initial Science Runs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fox, D

2009-09-21

This report documents the delivery, installation, integration, testing, and acceptance of the Dawn system, ASC L2 milestone 3244: Deploy Dawn ID Machine for Initial Science Runs, due September 30, 2009. The full text of the milestone is included in Attachment 1. The description of the milestone is: This milestone will be a result of work started three years ago with the planning for a multi-petaFLOPS UQ-focused platform (Sequoia) and will be satisfied when a smaller ID version of the final system is delivered, installed, integrated, tested, accepted, and deployed at LLNL for initial science runs in support of SSP mission.more » The deliverable for this milestone will be a LA petascale computing system (named Dawn) usable for code development and scaling necessary to ensure effective use of a final Sequoia platform (expected in 2011-2012), and for urgent SSP program needs. Allocation and scheduling of Dawn as an LA system will likely be performed informally, similar to what has been used for BlueGene/L. However, provision will be made to allow for dedicated access times for application scaling studies across the entire Dawn resource. The milestone was completed on April 1, 2009, when science runs began running on the Dawn system. The following sections describe the Dawn system architecture, current status, installation and integration time line, and testing and acceptance process. A project plan is included as Attachment 2. Attachment 3 is a letter certifying the handoff of the system to a nuclear weapons stockpile customer. Attachment 4 presents the results of science runs completed on the system.« less

Transcriptional responses indicate maintenance of photosynthetic proteins as key to the exceptional chilling tolerance of C4 photosynthesis in Miscanthus × giganteus

PubMed Central

Spence, Ashley K.; Boddu, Jay; Wang, Dafu; James, Brandon; Swaminathan, Kankshita; Moose, Stephen P.; Long, Stephen P.

2014-01-01

Miscanthus × giganteus is exceptional among C4 plants in its ability to acclimate to chilling (≤14 °C) and maintain a high photosynthetic capacity, in sharp contrast to maize, leading to very high productivity even in cool temperate climates. To identify the mechanisms that underlie this acclimation, RNA was isolated from M × giganteus leaves in chilling and nonchilling conditions and hybridized to microarrays developed for its close relative Zea mays. Among 21 000 array probes that yielded robust signals, 723 showed significant expression change under chilling. Approximately half of these were for annotated genes. Thirty genes associated with chloroplast membrane function were all upregulated. Increases in transcripts for the lhcb5 (chlorophyll a/b-binding protein CP26), ndhF (NADH dehydrogenase F, chloroplast), atpA (ATP synthase alpha subunit), psbA (D1), petA (cytochrome f), and lhcb4 (chlorophyll a/b-binding protein CP29), relative to housekeeping genes in M. × giganteus, were confirmed by quantitative reverse-transcription PCR. In contrast, psbo1, lhcb5, psbA, and lhcb4 were all significantly decreased in Z. mays after 14 days of chilling. Western blot analysis of the D1 protein and LHCII type II chlorophyll a/b-binding protein also showed significant increases in M. × giganteus during chilling and significant decreases in Z. mays. Compared to other C4 species, M. × giganteus grown in chilling conditions appears to counteract the loss of photosynthetic proteins and proteins protecting photosystem II typically observed in other species by increasing mRNA levels for their synthesis. PMID:24958895

Gene identification and substrate regulation provide insights into sulfur accumulation during bioleaching with the psychrotolerant acidophile Acidithiobacillus ferrivorans.

PubMed

Liljeqvist, Maria; Rzhepishevska, Olena I; Dopson, Mark

2013-02-01

The psychrotolerant acidophile Acidithiobacillus ferrivorans has been identified from cold environments and has been shown to use ferrous iron and inorganic sulfur compounds as its energy sources. A bioinformatic evaluation presented in this study suggested that Acidithiobacillus ferrivorans utilized a ferrous iron oxidation pathway similar to that of the related species Acidithiobacillus ferrooxidans. However, the inorganic sulfur oxidation pathway was less clear, since the Acidithiobacillus ferrivorans genome contained genes from both Acidithiobacillus ferrooxidans and Acidithiobacillus caldus encoding enzymes whose assigned functions are redundant. Transcriptional analysis revealed that the petA1 and petB1 genes (implicated in ferrous iron oxidation) were downregulated upon growth on the inorganic sulfur compound tetrathionate but were on average 10.5-fold upregulated in the presence of ferrous iron. In contrast, expression of cyoB1 (involved in inorganic sulfur compound oxidation) was decreased 6.6-fold upon growth on ferrous iron alone. Competition assays between ferrous iron and tetrathionate with Acidithiobacillus ferrivorans SS3 precultured on chalcopyrite mineral showed a preference for ferrous iron oxidation over tetrathionate oxidation. Also, pure and mixed cultures of psychrotolerant acidophiles were utilized for the bioleaching of metal sulfide minerals in stirred tank reactors at 5 and 25°C in order to investigate the fate of ferrous iron and inorganic sulfur compounds. Solid sulfur accumulated in bioleaching cultures growing on a chalcopyrite concentrate. Sulfur accumulation halted mineral solubilization, but sulfur was oxidized after metal release had ceased. The data indicated that ferrous iron was preferentially oxidized during growth on chalcopyrite, a finding with important implications for biomining in cold environments.

Square Kilometre Array Science Data Processing

NASA Astrophysics Data System (ADS)

Nikolic, Bojan; SDP Consortium, SKA

2014-04-01

The Square Kilometre Array (SKA) is planned to be, by a large factor, the largest and most sensitive radio telescope ever constructed. The first phase of the telescope (SKA1), now in the design phase, will in itself represent a major leap in capabilities compared to current facilities. These advances are to a large extent being made possible by advances in available computer processing power so that that larger numbers of smaller, simpler and cheaper receptors can be used. As a result of greater reliance and demands on computing, ICT is becoming an ever more integral part of the telescope. The Science Data Processor is the part of the SKA system responsible for imaging, calibration, pulsar timing, confirmation of pulsar candidates, derivation of some further derived data products, archiving and providing the data to the users. It will accept visibilities at data rates at several TB/s and require processing power for imaging in range 100 petaFLOPS -- ~1 ExaFLOPS, putting SKA1 into the regime of exascale radio astronomy. In my talk I will present the overall SKA system requirements and how they drive these high data throughput and processing requirements. Some of the key challenges for the design of SDP are: - Identifying sufficient parallelism to utilise very large numbers of separate compute cores that will be required to provide exascale computing throughput - Managing efficiently the high internal data flow rates - A conceptual architecture and software engineering approach that will allow adaptation of the algorithms as we learn about the telescope and the atmosphere during the commissioning and operational phases - System management that will deal gracefully with (inevitably frequent) failures of individual units of the processing system In my talk I will present possible initial architectures for the SDP system that attempt to address these and other challenges.

Performance comparison of a fiber optic communication system based on optical OFDM and an optical OFDM-MIMO with Alamouti code by using numerical simulations

NASA Astrophysics Data System (ADS)

Serpa-Imbett, C. M.; Marín-Alfonso, J.; Gómez-Santamaría, C.; Betancur-Agudelo, L.; Amaya-Fernández, F.

2013-12-01

Space division multiplexing in multicore fibers is one of the most promise technologies in order to support transmissions of next-generation peta-to-exaflop-scale supercomputers and mega data centers, owing to advantages in terms of costs and space saving of the new optical fibers with multiple cores. Additionally, multicore fibers allow photonic signal processing in optical communication systems, taking advantage of the mode coupling phenomena. In this work, we numerically have simulated an optical MIMO-OFDM (multiple-input multiple-output orthogonal frequency division multiplexing) by using the coded Alamouti to be transmitted through a twin-core fiber with low coupling. Furthermore, an optical OFDM is transmitted through a core of a singlemode fiber, using pilot-aided channel estimation. We compare the transmission performance in the twin-core fiber and in the singlemode fiber taking into account numerical results of the bit-error rate, considering linear propagation, and Gaussian noise through an optical fiber link. We carry out an optical fiber transmission of OFDM frames using 8 PSK and 16 QAM, with bit rates values of 130 Gb/s and 170 Gb/s, respectively. We obtain a penalty around 4 dB for the 8 PSK transmissions, after 100 km of linear fiber optic propagation for both singlemode and twin core fiber. We obtain a penalty around 6 dB for the 16 QAM transmissions, with linear propagation after 100 km of optical fiber. The transmission in a two-core fiber by using Alamouti coded OFDM-MIMO exhibits a better performance, offering a good alternative in the mitigation of fiber impairments, allowing to expand Alamouti coded in multichannel systems spatially multiplexed in multicore fibers.

Gene Identification and Substrate Regulation Provide Insights into Sulfur Accumulation during Bioleaching with the Psychrotolerant Acidophile Acidithiobacillus ferrivorans

PubMed Central

Liljeqvist, Maria; Rzhepishevska, Olena I.

2013-01-01

The psychrotolerant acidophile Acidithiobacillus ferrivorans has been identified from cold environments and has been shown to use ferrous iron and inorganic sulfur compounds as its energy sources. A bioinformatic evaluation presented in this study suggested that Acidithiobacillus ferrivorans utilized a ferrous iron oxidation pathway similar to that of the related species Acidithiobacillus ferrooxidans. However, the inorganic sulfur oxidation pathway was less clear, since the Acidithiobacillus ferrivorans genome contained genes from both Acidithiobacillus ferrooxidans and Acidithiobacillus caldus encoding enzymes whose assigned functions are redundant. Transcriptional analysis revealed that the petA1 and petB1 genes (implicated in ferrous iron oxidation) were downregulated upon growth on the inorganic sulfur compound tetrathionate but were on average 10.5-fold upregulated in the presence of ferrous iron. In contrast, expression of cyoB1 (involved in inorganic sulfur compound oxidation) was decreased 6.6-fold upon growth on ferrous iron alone. Competition assays between ferrous iron and tetrathionate with Acidithiobacillus ferrivorans SS3 precultured on chalcopyrite mineral showed a preference for ferrous iron oxidation over tetrathionate oxidation. Also, pure and mixed cultures of psychrotolerant acidophiles were utilized for the bioleaching of metal sulfide minerals in stirred tank reactors at 5 and 25°C in order to investigate the fate of ferrous iron and inorganic sulfur compounds. Solid sulfur accumulated in bioleaching cultures growing on a chalcopyrite concentrate. Sulfur accumulation halted mineral solubilization, but sulfur was oxidized after metal release had ceased. The data indicated that ferrous iron was preferentially oxidized during growth on chalcopyrite, a finding with important implications for biomining in cold environments. PMID:23183980

Microstructured snow targets for high energy quasi-monoenergetic proton acceleration

NASA Astrophysics Data System (ADS)

Schleifer, E.; Nahum, E.; Eisenmann, S.; Botton, M.; Baspaly, A.; Pomerantz, I.; Abricht, F.; Branzel, J.; Priebe, G.; Steinke, S.; Andreev, A.; Schnuerer, M.; Sandner, W.; Gordon, D.; Sprangle, P.; Ledingham, K. W. D.; Zigler, A.

2013-05-01

Compact size sources of high energy protons (50-200MeV) are expected to be key technology in a wide range of scientific applications 1-8. One promising approach is the Target Normal Sheath Acceleration (TNSA) scheme 9,10, holding record level of 67MeV protons generated by a peta-Watt laser 11. In general, laser intensity exceeding 1018 W/cm2 is required to produce MeV level protons. Another approach is the Break-Out Afterburner (BOA) scheme which is a more efficient acceleration scheme but requires an extremely clean pulse with contrast ratio of above 10-10. Increasing the energy of the accelerated protons using modest energy laser sources is a very attractive task nowadays. Recently, nano-scale targets were used to accelerate ions 12,13 but no significant enhancement of the accelerated proton energy was measured. Here we report on the generation of up to 20MeV by a modest (5TW) laser system interacting with a microstructured snow target deposited on a Sapphire substrate. This scheme relax also the requirement of high contrast ratio between the pulse and the pre-pulse, where the latter produces the highly structured plasma essential for the interaction process. The plasma near the tip of the snow target is subject to locally enhanced laser intensity with high spatial gradients, and enhanced charge separation is obtained. Electrostatic fields of extremely high intensities are produced, and protons are accelerated to MeV-level energies. PIC simulations of this targets reproduce the experimentally measured energy scaling and predict the generation of 150 MeV protons from laser power of 100TW laser system18.

The Big Picture: Imaging of the Global Geospace Environment by the TWINS Mission

NASA Astrophysics Data System (ADS)

Goldstein, J.; McComas, D. J.

2018-03-01

Encircling our planet at distances of 2.5 to 8 Earth radii is a dynamic plasma population known as the ring current (RC). During geomagnetic storms, the solar wind's interaction with Earth's magnetic field pumps petaJoules of energy into the RC, energizing and transporting particles. To measure the global geospace response, RC imaging is performed by capturing energetic neutral atoms (ENAs) created by charge exchange between geospace ions and the neutral exosphere. The H exosphere is itself imaged via its geocoronal Lyman-α glow. Two Wide-angle Imaging Neutral-atom Spectrometers (TWINS) is a stereoscopic ENA and Lyman-α imaging mission that has recorded the deep minimum of solar cycle (SC) 23 and the moderate maximum of SC 24, observing geospace conditions ranging from utterly quiet to major storms. This review covers TWINS studies of the geospace response published during 2013 to 2017. Stereo ENA imaging has revealed new dimensionality and structure of RC ions. Continuous coverage by two imagers has allowed monitoring storms from start to finish. Deconvolution of the low-altitude signal has extended ENA analysis and revealed causal connections between the trapped and precipitating ion populations. ENA-based temperature and composition analyses have been refined, validated, and applied to an unprecedented sequence of solar activity changes in SC 23 and SC 24. Geocoronal imaging has revealed a surprising amount of time variability and structure in the neutral H exosphere, driven by both Sun and solar wind. Global models have been measurably improved. Routine availability of simultaneous in situ measurements has fostered huge leaps forward in the areas of ENA validation and cross-scale studies.

A comparison of the efficacy of various antioxidants on the oxidative stability of irradiated polyethylene.

PubMed

Hope, Natalie; Bellare, Anuj

2015-03-01

Ultrahigh-molecular-weight polyethylene (UHMWPE) is subjected to radiation crosslinking to form highly crosslinked polyethylene (HXLPE), which has improved wear resistance. First-generation HXLPE was subjected to thermal treatment to reduce or quench free radicals that can induce long-term oxidative degeneration. Most recently, antioxidants have been added to HXLPE to induce oxidative resistance rather than by thermal treatment. However, antioxidants can interfere with the efficiency of radiation crosslinking. We sought to identify (1) which antioxidant from among those tested (vitamin E, β-carotene, butylated hydroxytoluene, or pentaerythritol tetrakis [methylene-3-(3,5-di-tert-butyl-4-hydroxyphenyl) propionate]) causes the least reduction of crosslinking; (2) which promotes the greatest oxidative stability; and (3) which had the lowest ratio of oxidation index to crosslink density. Medical-grade polyethylene (PE) resin was blended with 0.1 weight % of the following stabilizers: alpha tocopherol (vitamin E), β-carotene, butylated hydroxytoluene (BHT), and pentaerythritol tetrakis [methylene-3-(3,5-di-tert-butyl-4-hydroxyphenyl) propionate] (a hindered phenol antioxidant [HPAO]). These blends were compression-molded into sheets and subjected to electron beam irradiation to a dose of 100 kGy. Equilibrium swelling experiments were conducted to calculate crosslink density. Each PE was subjected to accelerated aging for a period of 2 weeks and Fourier transform infrared spectroscopy was used to measure the maximum oxidation. Statistical analysis was conducted using analysis of variance with Fisher's protected least significant difference in which a p value of < 0.05 was used to define a significant difference. The least reduction of crosslinking in antioxidant-containing HXLPE was observed with HPAO, which had a crosslink density (n = 6) of 0.167 (effect size [ES] = 0.87; 95% confidence interval [CI], 0.162-0.173) mol/dm(3) compared with 0.139 (ES = 1.57; 95% CI, 0.132-0.146) mol/dm(3) (p = 0.020) for BHT, 0.131 (ES = 1.77; 95% CI, 0.123-0.139) mol/dm(3) (p = 0.004) for β-carotene, and 0.130 (ES = 1.79; 95% CI, 0.124-0.136) mol/dm(3) (p = 0.003) for vitamin E, whereas pure HXLPE had a crosslink density of 0.203 (95% CI, 0.170-0.235) mol/dm(3) (p = 0.005). BHT-PE had an oxidation index of 0.21 (ES = 13.14; 95% CI, 0.19-0.22) followed by HPAO-PE, vitamin E-PE and β-carotene-PE, which had oxidation indices of 0.28 (ES = 9.68; 95% CI, 0.28-0.29), 0.29 (ES = 9.59; 95% CI, 0.27-0.30), and 0.35 (ES = 6.68; 95% CI, 0.34-0.37), respectively (p < 0.001 for all groups). BHT-PE had the lowest ratio of oxidation index to crosslink density of the materials tested (1.49, ES = 1.94; 95% CI, 1.32-1.66) followed by HPAO-PE (1.70, ES = 1.52; 95% CI, 1.61-1.80), vitamin E-PE (2.21, ES = 0.52; 95% CI, 2.05-2.38), and β-carotene-PE (2.69, ES = -0.43; 95% CI, 2.46-2.93) compared with control PE (2.47, 95% CI, 2.07-2.88) with β-carotene (p = 0.208) and vitamin E (p = 0.129) not being different from the control. BHT-modified HXLPE was found in this study to have the lowest oxidation index as well as the lowest ratio of oxidation index to crosslink density compared with vitamin E, HPAO, and β-carotene-modified HXLPEs. More comprehensive studies are required such as wear testing using joint simulators as well as biocompatibility studies before BHT-modified HXLPE can be considered for clinical use. BHT is a synthetic antioxidant commonly used in the polymer industry to prevent long-term oxidative degradation and has been approved by the FDA for use in cosmetics and foodstuffs. It may be an attractive potential stabilizer for HXLPE in total joint replacements.

2011 Computation Directorate Annual Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crawford, D L

2012-04-11

From its founding in 1952 until today, Lawrence Livermore National Laboratory (LLNL) has made significant strategic investments to develop high performance computing (HPC) and its application to national security and basic science. Now, 60 years later, the Computation Directorate and its myriad resources and capabilities have become a key enabler for LLNL programs and an integral part of the effort to support our nation's nuclear deterrent and, more broadly, national security. In addition, the technological innovation HPC makes possible is seen as vital to the nation's economic vitality. LLNL, along with other national laboratories, is working to make supercomputing capabilitiesmore » and expertise available to industry to boost the nation's global competitiveness. LLNL is on the brink of an exciting milestone with the 2012 deployment of Sequoia, the National Nuclear Security Administration's (NNSA's) 20-petaFLOP/s resource that will apply uncertainty quantification to weapons science. Sequoia will bring LLNL's total computing power to more than 23 petaFLOP/s-all brought to bear on basic science and national security needs. The computing systems at LLNL provide game-changing capabilities. Sequoia and other next-generation platforms will enable predictive simulation in the coming decade and leverage industry trends, such as massively parallel and multicore processors, to run petascale applications. Efficient petascale computing necessitates refining accuracy in materials property data, improving models for known physical processes, identifying and then modeling for missing physics, quantifying uncertainty, and enhancing the performance of complex models and algorithms in macroscale simulation codes. Nearly 15 years ago, NNSA's Accelerated Strategic Computing Initiative (ASCI), now called the Advanced Simulation and Computing (ASC) Program, was the critical element needed to shift from test-based confidence to science-based confidence. Specifically, ASCI/ASC accelerated the development of simulation capabilities necessary to ensure confidence in the nuclear stockpile-far exceeding what might have been achieved in the absence of a focused initiative. While stockpile stewardship research pushed LLNL scientists to develop new computer codes, better simulation methods, and improved visualization technologies, this work also stimulated the exploration of HPC applications beyond the standard sponsor base. As LLNL advances to a petascale platform and pursues exascale computing (1,000 times faster than Sequoia), ASC will be paramount to achieving predictive simulation and uncertainty quantification. Predictive simulation and quantifying the uncertainty of numerical predictions where little-to-no data exists demands exascale computing and represents an expanding area of scientific research important not only to nuclear weapons, but to nuclear attribution, nuclear reactor design, and understanding global climate issues, among other fields. Aside from these lofty goals and challenges, computing at LLNL is anything but 'business as usual.' International competition in supercomputing is nothing new, but the HPC community is now operating in an expanded, more aggressive climate of global competitiveness. More countries understand how science and technology research and development are inextricably linked to economic prosperity, and they are aggressively pursuing ways to integrate HPC technologies into their native industrial and consumer products. In the interest of the nation's economic security and the science and technology that underpins it, LLNL is expanding its portfolio and forging new collaborations. We must ensure that HPC remains an asymmetric engine of innovation for the Laboratory and for the U.S. and, in doing so, protect our research and development dynamism and the prosperity it makes possible. One untapped area of opportunity LLNL is pursuing is to help U.S. industry understand how supercomputing can benefit their business. Industrial investment in HPC applications has historically been limited by the prohibitive cost of entry, the inaccessibility of software to run the powerful systems, and the years it takes to grow the expertise to develop codes and run them in an optimal way. LLNL is helping industry better compete in the global market place by providing access to some of the world's most powerful computing systems, the tools to run them, and the experts who are adept at using them. Our scientists are collaborating side by side with industrial partners to develop solutions to some of industry's toughest problems. The goal of the Livermore Valley Open Campus High Performance Computing Innovation Center is to allow American industry the opportunity to harness the power of supercomputing by leveraging the scientific and computational expertise at LLNL in order to gain a competitive advantage in the global economy.« less

Modeling physical vapor deposition of energetic materials

DOE PAGES

Shirvan, Koroush; Forrest, Eric C.

2018-03-28

Morphology and microstructure of organic explosive films formed using physical vapor deposition (PVD) processes strongly depends on local surface temperature during deposition. Currently, there is no accurate means of quantifying the local surface temperature during PVD processes in the deposition chambers. This study focuses on using a multiphysics computational fluid dynamics tool, STARCCM+, to simulate pentaerythritol tetranitrate (PETN) deposition. The PETN vapor and solid phase were simulated using the volume of fluid method and its deposition in the vacuum chamber on spinning silicon wafers was modeled. The model also included the spinning copper cooling block where the wafers are placedmore » along with the chiller operating with forced convection refrigerant. Implicit time-dependent simulations in two- and three-dimensional were performed to derive insights in the governing physics for PETN thin film formation. PETN is deposited at the rate of 14 nm/s at 142.9 °C on a wafer with an initial temperature of 22 °C. The deposition of PETN on the wafers was calculated at an assumed heat transfer coefficient (HTC) of 400 W/m 2 K. This HTC proved to be the most sensitive parameter in determining the local surface temperature during deposition. Previous experimental work found noticeable microstructural changes with 0.5 mm fused silica wafers in place of silicon during the PETN deposition. This work showed that fused silica slows initial wafer cool down and results in ~10 °C difference for the surface temperature at 500 μm PETN film thickness. It was also found that the deposition surface temperature is insensitive to the cooling power of the copper block due to the copper block's very large heat capacity and thermal conductivity relative to the heat input from the PVD process. Future work should incorporate the addition of local stress during PETN deposition. Lastly, based on simulation results, it is also recommended to investigate the impact of wafer surface energy on the PETN microstructure and morphology formation.« less

Investigation of the physicochemical and physicomechanical properties of a novel intravaginal bioadhesive polymeric device in the pig model.

PubMed

Ndesendo, Valence M K; Pillay, Viness; Choonara, Yahya E; du Toit, Lisa C; Buchmann, Eckhart; Meyer, Leith C R; Khan, Riaz A; Rosin, Uwe

2010-06-01

The purpose of this study was to develop and evaluate the bioadhesivity, in vitro drug release, and permeation of an intravaginal bioadhesive polymeric device (IBPD) loaded with 3'-azido-3'-deoxythymidine (AZT) and polystyrene sulfonate (PSS). Modified polyamide 6,10, poly(lactic-coglycolic acid), polyacrylic acid, polyvinyl alcohol, and ethylcellulose were blended with model drugs AZT and PSS as well as radio-opaque barium sulfate (BaSO4) and then compressed into caplet devices on a tableting press. One set of devices was coated with 2% w/v pentaerythritol polyacrylic acid (APE-PAA) while another remained uncoated. Thermal analysis was performed on the constituent polymers as well the IBPD. The changes in micro-environmental pH within the simulated human vaginal fluid due to the presence of the IBPD were assessed over a period of 30 days. Textural profile analysis indicated that the bioadhesivity of the APE-PAA-coated devices (3.699 +/- 0.464 N; 0.0098 +/- 0.0004 J) was higher than that of the uncoated devices (1.198 +/- 0.150 N; 0.0019 +/- 0.0001 J). In addition, BaSO4-facilitated X-ray imaging revealed that the IBPD adhered to pig vaginal tissue over the experimental period of 30 days. Controlled drug release kinetics was obtained over 72 days. During a 24-h permeation study, an increase in drug flux for both AZT (0.84 mg cm(-2) h(-1)) and PSS (0.72 mg cm(-2) h(-1)) was realized up to 12 h and thereafter a steady-state was achieved. The diffusion and dissolution dynamics were mechanistically deduced based on a chemometric and molecular structure modeling approach. Overall, results suggested that the IBPD may be sufficiently bioadhesive with desirable physicochemical and physicomechanical stability for use as a prolonged intravaginal drug delivery device.

Time-of-flight mass spectrometry of laser exploding foil initiated PETN samples

NASA Astrophysics Data System (ADS)

Fajardo, Mario E.; Molek, Christopher D.; Fossum, Emily C.

2017-01-01

We report the results of time-of-flight mass spectrometry (TOFMS) measurements of the gaseous products of thin-film pentaerythritol tetranitrate [PETN, C(CH2NO3)4] samples reacting in vacuo. The PETN sample spots are produced by masked physical vapor deposition [A.S. Tappan, et al., AIP Conf. Proc. 1426, 677 (2012)] onto a first-surface aluminum mirror. A pulsed laser beam imaged through the soda lime glass mirror substrate converts the aluminum layer into a high-temperature high-pressure plasma which initiates chemical reactions in the overlying PETN sample. We had previously proposed [E.C. Fossum, et al., AIP Conf. Proc. 1426, 235 (2012)] to exploit differences in gaseous product chemical identities and molecular velocities to provide a chemically-based diagnostic for distinguishing between "detonation-like" and deflagration responses. Briefly: we expect in-vacuum detonations to produce hyperthermal (v˜10 km/s) thermodynamically-stable products such as N2, CO2, and H2O, and for deflagrations to produce mostly reaction intermediates, such as NO and NO2, with much slower molecular velocities - consistent with the expansion-quenched thermal decomposition of PETN. We observe primarily slow reaction intermediates (NO2, CH2NO3) at low laser pulse energies, the appearance of NO at intermediate laser pulse energies, and the appearance of hyperthemal CO/N2 at mass 28 amu at the highest laser pulse energies. However, these results are somewhat ambiguous, as the NO, NO2, and CH2NO3 intermediates persist and all species become hyperthermal at the higher laser pulse energies. Also, the purported CO/N2 signal at 28 amu may be contaminated by silicon ablated from the glass mirror substrate. We plan to mitigate these problems in future experiments by adopting the "Buelow" sample configuration which employs an intermediate foil barrier to shield the energetic material from the laser and the laser driven plasma [S.J. Buelow, et al., AIP Conf. Proc. 706, 1377 (2003)].

Modeling physical vapor deposition of energetic materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shirvan, Koroush; Forrest, Eric C.

Morphology and microstructure of organic explosive films formed using physical vapor deposition (PVD) processes strongly depends on local surface temperature during deposition. Currently, there is no accurate means of quantifying the local surface temperature during PVD processes in the deposition chambers. This study focuses on using a multiphysics computational fluid dynamics tool, STARCCM+, to simulate pentaerythritol tetranitrate (PETN) deposition. The PETN vapor and solid phase were simulated using the volume of fluid method and its deposition in the vacuum chamber on spinning silicon wafers was modeled. The model also included the spinning copper cooling block where the wafers are placedmore » along with the chiller operating with forced convection refrigerant. Implicit time-dependent simulations in two- and three-dimensional were performed to derive insights in the governing physics for PETN thin film formation. PETN is deposited at the rate of 14 nm/s at 142.9 °C on a wafer with an initial temperature of 22 °C. The deposition of PETN on the wafers was calculated at an assumed heat transfer coefficient (HTC) of 400 W/m 2 K. This HTC proved to be the most sensitive parameter in determining the local surface temperature during deposition. Previous experimental work found noticeable microstructural changes with 0.5 mm fused silica wafers in place of silicon during the PETN deposition. This work showed that fused silica slows initial wafer cool down and results in ~10 °C difference for the surface temperature at 500 μm PETN film thickness. It was also found that the deposition surface temperature is insensitive to the cooling power of the copper block due to the copper block's very large heat capacity and thermal conductivity relative to the heat input from the PVD process. Future work should incorporate the addition of local stress during PETN deposition. Lastly, based on simulation results, it is also recommended to investigate the impact of wafer surface energy on the PETN microstructure and morphology formation.« less

Effect of electron donating groups on polyphenol-based antioxidant dendrimers.

PubMed

Lee, Choon Young; Nanah, Cyprien N; Held, Rich A; Clark, Amanda R; Huynh, Uyen G T; Maraskine, Marina C; Uzarski, Rebecca L; McCracken, John; Sharma, Ajit

2015-04-01

Numerous studies have reported the beneficial effects of antioxidants in human diseases. Among their biological effects, a majority of antioxidants scavenge reactive radicals in the body, thereby reducing oxidative stress that is associated with the pathogenesis of many diseases. Antioxidant dendrimers are a new class of potent antioxidant compounds reported recently. In this study, six polyphenol-based antioxidant dendrimers with or without electron donating groups (methoxy group) were synthesized in order to elucidate the influence of electron donating groups (EDG) on their antioxidant activities. Syringaldehyde (2 ortho methoxy groups), vanillin (1 ortho methoxy group), and 4-hydroxybenzaldehyde (0 methoxy group) were derivatized with propargylamine to form building blocks for the dendrimers. All the six dendrimers contain polyether cores, which were synthesized by attaching pentaerythritol and methyl α-d-glucopyranoside to in-house prepared spacer units. To prepare generation 1 antioxidant dendrimers, microwave energy and granulated metallic copper catalyst were used to link the cores and building blocks together via alkyne-azide 1,3-cycloaddition click chemistry. These reaction conditions resulted in high yields of the target dendrimers that were free from copper contamination. Based on DPPH antioxidant assay, antioxidant dendrimers decorated with syringaldehyde and vanillin exhibited over 70- and 170-fold increase in antioxidant activity compared to syringaldehyde and vanillin, respectively. The antioxidant activity of dendrimers increased with increasing number of EDG groups. Similar results were obtained when the dendrimers were used to protect DNA and human LDL against organic carbon and nitrogen-based free radicals. In addition, the antioxidant dendrimers did not show any pro-oxidant activity on DNA in the presence of physiological amounts of copper. Although the dendrimers showed potent antioxidant activities against carbon and nitrogen free radicals, EPR and DNA protection studies revealed lack of effectiveness of these dendrimers against hydroxyl radicals. The dendrimers were not cytotoxic to CHO-K1 cells. Copyright © 2015 Elsevier B.V. and Société Française de Biochimie et Biologie Moléculaire (SFBBM). All rights reserved.

Improved accuracy in high-temperature conversion elemental analyzer δ18O measurements of nitrogen-rich organics.

PubMed

Hunsinger, Glendon B; Stern, Libby A

2012-03-15

The use of high-temperature conversion (HTC) reduction systems interfaced with isotope ratio mass spectrometers for δ(18)O measurements of nitrogen-containing organic materials is complicated by isobaric interference from (14)N(16)O(+). This ion is produced in the ion source when N(2) reacts with trace oxygen shifting the m/z 30 baseline prior to elution of CO. We compared adaptations to a typical HTC system (TC/EA) to determine the best method to measure the δ(18)O values of nitrogen-rich organic substrates including: (1) 0.6 and 1.5 m 5 Å molecular sieve GC columns; (2) reduction of N(2) peak via He dilution; and (3) diversion of N(2) to waste via an automated four-port valve. These methods were applied to caffeine (IAEA-600), glycine, 4-nitroacetanilide, pentaerythritol tetranitrate (PETN) and cyclotrimethylene trinitramine (RDX), as well as pure and sodium azide-doped benzoic acid (IAEA-601) and sucrose (IAEA-CH6). The efficiency of N(2) production in the HTC interface was highly variable among these compounds. Both the longer column and the dilutor improved, but did not eliminate, the adverse effects of nitrogen. The diversion of N(2) adequately addressed the nitrogen-induced problems as indicated by: (1) consistent m/z 30 background offset between reference and sample CO for both N-free and N-rich materials; (2) production of the highest δ(18)O values; and (3) high correlation between the increase in the δ(18)O values relative to the GC-only measurements and the N(2) peak area. Additional validation would require N-rich oxygen isotope standards for inter-laboratory comparisons. Further, more stringent methodology may improve the poor inter-laboratory δ(18)O reproducibility of IAEA-600. Published in 2012 by John Wiley & Sons, Ltd.

Effect of homolog doping on surface morphology and mass-loss rates from PETN crystals. Studies using atomic force microscope and thermo-gravimetric analysis

DOE PAGES

Bhattacharya, S. K.; Maiti, A; Gee, R. H.; ...

2012-08-28

Pentaerythritol tetranitrate (PETN) is an important energetic material and its performance as a secondary explosive depends strongly on the density as well as flow porosity of powdered material, which in turn is governed by the size and surface properties of the PETN crystallite particles. Historically there has been evidence that the surface properties of PETN particles can be strongly influenced by the presence of homolog impurities of PETN, in particular, dipentaerythritol hexanitrate (diPEHN) and tripentaerythritol octanitrate (triPEON), although not many systematic studies characterizing such influence exist. In this work we employ thermogravimetric analysis (TGA) to measure mass-loss rates at elevatedmore » temperatures and show that doping with a small amount of diPEHN and triPEON can reduce the mass-loss rate from PETN single-crystal surfaces by as much as 35 % as compared to undoped crystals. Arrhenius plots of mass-loss rates as a function of temperature suggest that the reduction in evaporation is not due to the change in activation barrier of the molecular evaporation process, but perhaps due to the impedance to the receding motion of the steps by the immobile impurities on the surface. Removal of surface impurities through gentle washing with ethanol leads to enhanced mass-loss rate relative to pure PETN suggesting a roughened surface morphology. Some surface roughening in doped crystals is supported by Atomic force microscopy (AFM) images of growth layers that show evidences of growth layer stacking and rough edges. Furthermore, we find that a larger amount of impurity added to the original solution does not necessarily lead to a more highly doped crystal, which could perhaps be interpreted as PETN crystals being able to accommodate only up to a certain weight percent of homolog impurities.« less

Impaired vasodilator response to organic nitrates in isolated basilar arteries

PubMed Central

Martens, Dorothee; Kojda, Georg

2001-01-01

The differential responsiveness of various sections and regions in the vascular system to the vasodilator activity of organic nitrates is important for the beneficial antiischaemic effects of these drugs. In this study we examined the vasodilator activity of organic nitrates in cerebral arteries, where vasodilation causes substantial nitrate induced headache. Isolated porcine basilar and coronary arteries were subjected to increasing concentrations of glyceryl trinitrate (GTN), isosorbide-5-nitrate (ISMN) and pentaerythritol tetranitrate (PETN). S-nitroso-N-acetyl-D,L-penicillamine (SNAP) and endothelium-dependent vasodilation was investigated for comparison purpose. The vasodilator potency (halfmaximal effective concentration in −logM) of GTN (4.33±0.1, n=8), ISMN (1.61±0.07, n=7) and PETN (>10 μM, n=7) in basilar arteries was more than 100 fold lower than that of GTN (6.52±0.06, n=12), ISMN (3.66±0.08, n=10) and PETN (6.3±0.13, n=8) observed in coronary arteries. In striking contrast, the vasodilator potency of SNAP (halfmaximal effective concentration in −logM) was almost similar in basilar (7.76±0.05, n=7) and coronary arteries (7.59±0.05, n=9). Likewise, no difference in endothelium dependent relaxation was observed. Denudation of the endothelium resulted in a small increase of the vasodilator potency (halfmaximal effective concentration in −logM) of GTN (4.84±0.09, n=7, P<0.03) in basilar arteries and similar results were obtained in the presence of the NO-synthase inhibitor Nω-nitro-L-arginine (4.59±0.05, n=9, P<0.03). These results suggest that cerebral conductance blood vessels such as porcine basilar arteries seems to have a reduced expression and/or activity of certain cellular enzymatic electron transport systems such as cytochrome P450 enzymes, which are necessary to bioconvert organic nitrates to NO. PMID:11156558

Integration of paper spray ionization high-field asymmetric waveform ion mobility spectrometry for forensic applications.

PubMed

Tsai, Chia-Wei; Tipple, Christopher A; Yost, Richard A

2018-04-15

Paper spray ionization (PSI) is an attractive ambient ionization source for mass spectrometry (MS) since it allows the combination of surface sampling and ionization. The minimal sample preparation inherent in this approach greatly reduces the time needed for analysis. However, the ions generated from interfering compounds in the sample and the paper substrate may interfere with the analyte ions. Therefore, the integration of PSI with high-field asymmetric ion mobility spectrometry (FAIMS) is of significant interest since it should reduce the background ions entering the mass analyzer without complicating the analysis or increasing analysis time. Here we demonstrate the integration of PSI with FAIMS/MS and its potential for analysis of samples of forensic interest. In this work, the parameters that can influence the integration, including sampling and ionization by paper spray, the FAIMS separation of analytes from each other and background interferences, and the length of time that a usable signal can be observed for explosives on paper, were evaluated with the integrated system. In the negative ion analysis of 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), amounts as low as 1 ng on paper were readily observed. The successful positive ion separation of a set of illicit drugs including heroin, methamphetamine, and cocaine was also achieved. In addition, the positive ion analysis of the chemical warfare agent simulants dimethyl methylphosphonate (DMMP) and diisopropyl methylphosphonate (DIMP) was evaluated. The integration of PSI-FAIMS/MS was demonstrated for the analyses of explosives in negative ion mode and for illicit drugs and CW simulants in positive mode. Paper background ions that could interfere with these analyses were separated by FAIMS. The compensation voltage of an ion obtained by FAIMS provided an additional identification parameter to be combined with the mass spectrum for each analyte. Copyright © 2018 John Wiley & Sons, Ltd.

Web-GIS visualisation of permafrost-related Remote Sensing products for ESA GlobPermafrost

NASA Astrophysics Data System (ADS)

Haas, A.; Heim, B.; Schaefer-Neth, C.; Laboor, S.; Nitze, I.; Grosse, G.; Bartsch, A.; Kaab, A.; Strozzi, T.; Wiesmann, A.; Seifert, F. M.

2016-12-01

The ESA GlobPermafrost (www.globpermafrost.info) provides a remote sensing service for permafrost research and applications. The service comprises of data product generation for various sites and regions as well as specific infrastructure allowing overview and access to datasets. Based on an online user survey conducted within the project, the user community extensively applies GIS software to handle remote sensing-derived datasets and requires preview functionalities before accessing them. In response, we develop the Permafrost Information System PerSys which is conceptualized as an open access geospatial data dissemination and visualization portal. PerSys will allow visualisation of GlobPermafrost raster and vector products such as land cover classifications, Landsat multispectral index trend datasets, lake and wetland extents, InSAR-based land surface deformation maps, rock glacier velocity fields, spatially distributed permafrost model outputs, and land surface temperature datasets. The datasets will be published as WebGIS services relying on OGC-standardized Web Mapping Service (WMS) and Web Feature Service (WFS) technologies for data display and visualization. The WebGIS environment will be hosted at the AWI computing centre where a geodata infrastructure has been implemented comprising of ArcGIS for Server 10.4, PostgreSQL 9.2 and a browser-driven data viewer based on Leaflet (http://leafletjs.com). Independently, we will provide an `Access - Restricted Data Dissemination Service', which will be available to registered users for testing frequently updated versions of project datasets. PerSys will become a core project of the Arctic Permafrost Geospatial Centre (APGC) within the ERC-funded PETA-CARB project (www.awi.de/petacarb). The APGC Data Catalogue will contain all final products of GlobPermafrost, allow in-depth dataset search via keywords, spatial and temporal coverage, data type, etc., and will provide DOI-based links to the datasets archived in the long-term, open access PANGAEA data repository.

Petascale computation of multi-physics seismic simulations

NASA Astrophysics Data System (ADS)

Gabriel, Alice-Agnes; Madden, Elizabeth H.; Ulrich, Thomas; Wollherr, Stephanie; Duru, Kenneth C.

2017-04-01

Capturing the observed complexity of earthquake sources in concurrence with seismic wave propagation simulations is an inherently multi-scale, multi-physics problem. In this presentation, we present simulations of earthquake scenarios resolving high-detail dynamic rupture evolution and high frequency ground motion. The simulations combine a multitude of representations of model complexity; such as non-linear fault friction, thermal and fluid effects, heterogeneous fault stress and fault strength initial conditions, fault curvature and roughness, on- and off-fault non-elastic failure to capture dynamic rupture behavior at the source; and seismic wave attenuation, 3D subsurface structure and bathymetry impacting seismic wave propagation. Performing such scenarios at the necessary spatio-temporal resolution requires highly optimized and massively parallel simulation tools which can efficiently exploit HPC facilities. Our up to multi-PetaFLOP simulations are performed with SeisSol (www.seissol.org), an open-source software package based on an ADER-Discontinuous Galerkin (DG) scheme solving the seismic wave equations in velocity-stress formulation in elastic, viscoelastic, and viscoplastic media with high-order accuracy in time and space. Our flux-based implementation of frictional failure remains free of spurious oscillations. Tetrahedral unstructured meshes allow for complicated model geometry. SeisSol has been optimized on all software levels, including: assembler-level DG kernels which obtain 50% peak performance on some of the largest supercomputers worldwide; an overlapping MPI-OpenMP parallelization shadowing the multiphysics computations; usage of local time stepping; parallel input and output schemes and direct interfaces to community standard data formats. All these factors enable aim to minimise the time-to-solution. The results presented highlight the fact that modern numerical methods and hardware-aware optimization for modern supercomputers are essential to further our understanding of earthquake source physics and complement both physic-based ground motion research and empirical approaches in seismic hazard analysis. Lastly, we will conclude with an outlook on future exascale ADER-DG solvers for seismological applications.

MS-REDUCE: an ultrafast technique for reduction of big mass spectrometry data for high-throughput processing.

PubMed

Awan, Muaaz Gul; Saeed, Fahad

2016-05-15

Modern proteomics studies utilize high-throughput mass spectrometers which can produce data at an astonishing rate. These big mass spectrometry (MS) datasets can easily reach peta-scale level creating storage and analytic problems for large-scale systems biology studies. Each spectrum consists of thousands of peaks which have to be processed to deduce the peptide. However, only a small percentage of peaks in a spectrum are useful for peptide deduction as most of the peaks are either noise or not useful for a given spectrum. This redundant processing of non-useful peaks is a bottleneck for streaming high-throughput processing of big MS data. One way to reduce the amount of computation required in a high-throughput environment is to eliminate non-useful peaks. Existing noise removing algorithms are limited in their data-reduction capability and are compute intensive making them unsuitable for big data and high-throughput environments. In this paper we introduce a novel low-complexity technique based on classification, quantization and sampling of MS peaks. We present a novel data-reductive strategy for analysis of Big MS data. Our algorithm, called MS-REDUCE, is capable of eliminating noisy peaks as well as peaks that do not contribute to peptide deduction before any peptide deduction is attempted. Our experiments have shown up to 100× speed up over existing state of the art noise elimination algorithms while maintaining comparable high quality matches. Using our approach we were able to process a million spectra in just under an hour on a moderate server. The developed tool and strategy has been made available to wider proteomics and parallel computing community and the code can be found at https://github.com/pcdslab/MSREDUCE CONTACT: : fahad.saeed@wmich.edu Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Effects of demographic factors and information sources on United States consumer perceptions of animal welfare.

PubMed

McKendree, M G S; Croney, C C; Widmar, N J O

2014-07-01

As consumers have become more interested in understanding how their food is produced, scrutiny and criticism have increased regarding intensified food animal production methods. Resolution of public concerns about animal agricultural practices depends on understanding the myriad factors that provide the basis for concerns. An online survey of 798 U.S. households was conducted to investigate relationships between household characteristics (demographics, geographic location, and experiences) and level of concern for animal welfare as well as sources used to obtain information on the subject. Because recent media attention has focused on animal care practices used in the U.S. swine industry, respondents were also asked specific questions pertaining to their perceptions of pig management practices and welfare issues and their corresponding pork purchasing behavior. Respondents reporting higher levels of concern about animal welfare were more frequently female, younger, and self-reported members of the Democratic Party. Fourteen percent of respondents reported reduction in pork consumption because of animal welfare concerns with an average reduction of 56%. Over half of the respondents (56%) did not have a primary source for animal welfare information; those who identified a primary information source most commonly used information provided by animal protection organizations, the Humane Society of the United States (HSUS), and People for the Ethical Treatment of Animals (PETA). Midwest participants were significantly, at the 5% significance level, less concerned about domestic livestock animal welfare and more frequently reported not having a source for animal welfare information than those from other regions of the United States. Overall, the U.S. livestock and poultry industries and other organizations affiliated with animal agriculture appear to be less used public sources of information on animal welfare than popular animal protection organizations. Improved understanding of the factors that contribute to consumers' evolving perceptions of the care and welfare of farm animals is an essential step toward enhanced sustainability and social responsibility in contemporary food production systems.

Phylo: A Citizen Science Approach for Improving Multiple Sequence Alignment

PubMed Central

Kam, Alfred; Kwak, Daniel; Leung, Clarence; Wu, Chu; Zarour, Eleyine; Sarmenta, Luis; Blanchette, Mathieu; Waldispühl, Jérôme

2012-01-01

Background Comparative genomics, or the study of the relationships of genome structure and function across different species, offers a powerful tool for studying evolution, annotating genomes, and understanding the causes of various genetic disorders. However, aligning multiple sequences of DNA, an essential intermediate step for most types of analyses, is a difficult computational task. In parallel, citizen science, an approach that takes advantage of the fact that the human brain is exquisitely tuned to solving specific types of problems, is becoming increasingly popular. There, instances of hard computational problems are dispatched to a crowd of non-expert human game players and solutions are sent back to a central server. Methodology/Principal Findings We introduce Phylo, a human-based computing framework applying “crowd sourcing” techniques to solve the Multiple Sequence Alignment (MSA) problem. The key idea of Phylo is to convert the MSA problem into a casual game that can be played by ordinary web users with a minimal prior knowledge of the biological context. We applied this strategy to improve the alignment of the promoters of disease-related genes from up to 44 vertebrate species. Since the launch in November 2010, we received more than 350,000 solutions submitted from more than 12,000 registered users. Our results show that solutions submitted contributed to improving the accuracy of up to 70% of the alignment blocks considered. Conclusions/Significance We demonstrate that, combined with classical algorithms, crowd computing techniques can be successfully used to help improving the accuracy of MSA. More importantly, we show that an NP-hard computational problem can be embedded in casual game that can be easily played by people without significant scientific training. This suggests that citizen science approaches can be used to exploit the billions of “human-brain peta-flops” of computation that are spent every day playing games. Phylo is available at: http://phylo.cs.mcgill.ca. PMID:22412834

Chip-scale integrated optical interconnects: a key enabler for future high-performance computing

NASA Astrophysics Data System (ADS)

Haney, Michael; Nair, Rohit; Gu, Tian

2012-01-01

High Performance Computing (HPC) systems are putting ever-increasing demands on the throughput efficiency of their interconnection fabrics. In this paper, the limits of conventional metal trace-based inter-chip interconnect fabrics are examined in the context of state-of-the-art HPC systems, which currently operate near the 1 GFLOPS/W level. The analysis suggests that conventional metal trace interconnects will limit performance to approximately 6 GFLOPS/W in larger HPC systems that require many computer chips to be interconnected in parallel processing architectures. As the HPC communications bottlenecks push closer to the processing chips, integrated Optical Interconnect (OI) technology may provide the ultra-high bandwidths needed at the inter- and intra-chip levels. With inter-chip photonic link energies projected to be less than 1 pJ/bit, integrated OI is projected to enable HPC architecture scaling to the 50 GFLOPS/W level and beyond - providing a path to Peta-FLOPS-level HPC within a single rack, and potentially even Exa-FLOPSlevel HPC for large systems. A new hybrid integrated chip-scale OI approach is described and evaluated. The concept integrates a high-density polymer waveguide fabric directly on top of a multiple quantum well (MQW) modulator array that is area-bonded to the Silicon computing chip. Grayscale lithography is used to fabricate 5 μm x 5 μm polymer waveguides and associated novel small-footprint total internal reflection-based vertical input/output couplers directly onto a layer containing an array of GaAs MQW devices configured to be either absorption modulators or photodetectors. An external continuous wave optical "power supply" is coupled into the waveguide links. Contrast ratios were measured using a test rider chip in place of a Silicon processing chip. The results suggest that sub-pJ/b chip-scale communication is achievable with this concept. When integrated into high-density integrated optical interconnect fabrics, it could provide a seamless interconnect fabric spanning the intra-

Waste Heat Recovery from High Temperature Off-Gases from Electric Arc Furnace

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nimbalkar, Sachin U; Thekdi, Arvind; Keiser, James R

2014-01-01

This article presents a study and review of available waste heat in high temperature Electric Arc Furnace (EAF) off gases and heat recovery techniques/methods from these gases. It gives details of the quality and quantity of the sensible and chemical waste heat in typical EAF off gases, energy savings potential by recovering part of this heat, a comprehensive review of currently used waste heat recovery methods and potential for use of advanced designs to achieve a much higher level of heat recovery including scrap preheating, steam production and electric power generation. Based on our preliminary analysis, currently, for all electricmore » arc furnaces used in the US steel industry, the energy savings potential is equivalent to approximately 31 trillion Btu per year or 32.7 peta Joules per year (approximately $182 million US dollars/year). This article describes the EAF off-gas enthalpy model developed at Oak Ridge National Laboratory (ORNL) to calculate available and recoverable heat energy for a given stream of exhaust gases coming out of one or multiple EAF furnaces. This Excel based model calculates sensible and chemical enthalpy of the EAF off-gases during tap to tap time accounting for variation in quantity and quality of off gases. The model can be used to estimate energy saved through scrap preheating and other possible uses such as steam generation and electric power generation using off gas waste heat. This article includes a review of the historical development of existing waste heat recovery methods, their operations, and advantages/limitations of these methods. This paper also describes a program to develop and test advanced concepts for scrap preheating, steam production and electricity generation through use of waste heat recovery from the chemical and sensible heat contained in the EAF off gases with addition of minimum amount of dilution or cooling air upstream of pollution control equipment such as bag houses.« less

Dawn: A Simulation Model for Evaluating Costs and Tradeoffs of Big Data Science Architectures

NASA Astrophysics Data System (ADS)

Cinquini, L.; Crichton, D. J.; Braverman, A. J.; Kyo, L.; Fuchs, T.; Turmon, M.

2014-12-01

In many scientific disciplines, scientists and data managers are bracing for an upcoming deluge of big data volumes, which will increase the size of current data archives by a factor of 10-100 times. For example, the next Climate Model Inter-comparison Project (CMIP6) will generate a global archive of model output of approximately 10-20 Peta-bytes, while the upcoming next generation of NASA decadal Earth Observing instruments are expected to collect tens of Giga-bytes/day. In radio-astronomy, the Square Kilometre Array (SKA) will collect data in the Exa-bytes/day range, of which (after reduction and processing) around 1.5 Exa-bytes/year will be stored. The effective and timely processing of these enormous data streams will require the design of new data reduction and processing algorithms, new system architectures, and new techniques for evaluating computation uncertainty. Yet at present no general software tool or framework exists that will allow system architects to model their expected data processing workflow, and determine the network, computational and storage resources needed to prepare their data for scientific analysis. In order to fill this gap, at NASA/JPL we have been developing a preliminary model named DAWN (Distributed Analytics, Workflows and Numerics) for simulating arbitrary complex workflows composed of any number of data processing and movement tasks. The model can be configured with a representation of the problem at hand (the data volumes, the processing algorithms, the available computing and network resources), and is able to evaluate tradeoffs between different possible workflows based on several estimators: overall elapsed time, separate computation and transfer times, resulting uncertainty, and others. So far, we have been applying DAWN to analyze architectural solutions for 4 different use cases from distinct science disciplines: climate science, astronomy, hydrology and a generic cloud computing use case. This talk will present preliminary results and discuss how DAWN can be evolved into a powerful tool for designing system architectures for data intensive science.

Water-Stable In(III)-Based Metal-Organic Frameworks with Rod-Shaped Secondary Building Units: Single-Crystal to Single-Crystal Transformation and Selective Sorption of C2H2 over CO2 and CH4.

PubMed

Guo, Zhen-Ji; Yu, Jiamei; Zhang, Yong-Zheng; Zhang, Jian; Chen, Ya; Wu, Yufeng; Xie, Lin-Hua; Li, Jian-Rong

2017-02-20

Three new water-stable In(III)-based metal-organic frameworks, namely, [In 3 (TTTA) 2 (OH) 3 (H 2 O)]·(DMA) 3 (BUT-70, DMA = N,N-dimethylacetamide), [In 3 (TTTA) 2 (CH 3 O) 3 ] (BUT-70A), and [In 3 (TTTA) 2 (OH) 3 ] (BUT-70B), with rod-shaped secondary building units (SBUs) and an new acrylate-based ligand, (2E,2'E,2″E)-3,3',3″-(2,4,6-trimethylbenzene-1,3,5-triyl)-triacrylate (TTTA 3- ) were obtained and structurally characterized. BUT-70A and -70B were generated in a single-crystal to single-crystal transformation fashion from BUT-70 through guest exchange followed by their removal. The solvents used for guest exchange were methanol and dichloromethane, respectively. Single-crystal structure analyses show that the guest exchange and removal process is accompanied by the substitution of coordinated water molecules of In(III) centers with uncoordinated carboxylate O atoms of TTTA 3- ligands. Moreover, hydroxyl groups bridging two In(III) centers are also replaced by methoxyl groups in the transformation from BUT-70 to -70A. Overall, three metal-organic frameworks (MOFs) are constructed by infinite chains consisting of corner-sharing InO 4 (OR) 2 (R = H or Me) octahedral entities, which are interconnected by TTTA 3- ligands to form three-dimensional frameworks. Unlike most reported MOFs with infinite chains as SBUs, such as well-known MIL-53 and M-MOF-74, which have one-dimensional channels along the chain direction, the BUT-70 series contain two-dimensional intersecting channels. The Brunauer-Emmett-Teller surface area and pore volume of BUT-70A were estimated to be 460 m 2 g -1 and 0.18 cm 3 g -1 , respectively, which are obviously lower than those of BUT-70B (695 m 2 g -1 and 0.29 cm 3 g -1 ). Gas adsorption experiments demonstrated that BUT-70A and -70B are able to selectively adsorb C 2 H 2 over CO 2 and CH 4 . At 1 atm and 298 K, BUT-70A uptakes 3.1 mmol g -1 C 2 H 2 , which is 3.6 times that of the CO 2 uptake and 7.2 times that of the CH 4 uptake. Compared with BUT-70A, BUT-70B presents an even higher C 2 H 2 uptake of 3.9 mmol g -1 at the same conditions, but slightly lower Ideal Adsorbed Solution Theory C 2 H 2 /CO 2 and C 2 H 2 /CH 4 selectivities.

Large-Scale Reactive Atomistic Simulation of Shock-induced Initiation Processes in Energetic Materials

NASA Astrophysics Data System (ADS)

Thompson, Aidan

2013-06-01

Initiation in energetic materials is fundamentally dependent on the interaction between a host of complex chemical and mechanical processes, occurring on scales ranging from intramolecular vibrations through molecular crystal plasticity up to hydrodynamic phenomena at the mesoscale. A variety of methods (e.g. quantum electronic structure methods (QM), non-reactive classical molecular dynamics (MD), mesoscopic continuum mechanics) exist to study processes occurring on each of these scales in isolation, but cannot describe how these processes interact with each other. In contrast, the ReaxFF reactive force field, implemented in the LAMMPS parallel MD code, allows us to routinely perform multimillion-atom reactive MD simulations of shock-induced initiation in a variety of energetic materials. This is done either by explicitly driving a shock-wave through the structure (NEMD) or by imposing thermodynamic constraints on the collective dynamics of the simulation cell e.g. using the Multiscale Shock Technique (MSST). These MD simulations allow us to directly observe how energy is transferred from the shockwave into other processes, including intramolecular vibrational modes, plastic deformation of the crystal, and hydrodynamic jetting at interfaces. These processes in turn cause thermal excitation of chemical bonds leading to initial chemical reactions, and ultimately to exothermic formation of product species. Results will be presented on the application of this approach to several important energetic materials, including pentaerythritol tetranitrate (PETN) and ammonium nitrate/fuel oil (ANFO). In both cases, we validate the ReaxFF parameterizations against QM and experimental data. For PETN, we observe initiation occurring via different chemical pathways, depending on the shock direction. For PETN containing spherical voids, we observe enhanced sensitivity due to jetting, void collapse, and hotspot formation, with sensitivity increasing with void size. For ANFO, we examine the effect of reaction rates on shock direction, fuel oil fraction, and crystal/fuel oil/void microstructural arrangement. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Dept. of Energy's National Nuclear Security Admin. under contract DEAC0494AL85000.

Multi-functional Textiles for Military Applications

NASA Astrophysics Data System (ADS)

Malshe, Priyadarshini

The objective of this research was to develop the standard rip-stop weave military uniform fabric made of 50/50 nylon/cotton (NyCo) to achieve a repellent front surface and an antibacterial bulk for protection from chemical-biological warfare agents. Diallyldimethylammonium chloride (DADMAC), a quaternary ammonium salt monomer was graft polymerized on NyCo fabric to impart antimicrobial capability using atmospheric pressure glow discharge plasma. Plasma was used to induce free radical chain polymerization of the DADMAC monomer to introduce a graft polymerized network on the fabric with durable antimicrobial properties. Pentaerythritol tertraacrylate was used as a cross-linking agent to obtain a highly cross-linked, durable polymer network. The presence of polyDADMAC on the fabric surface was confirmed using acid dye staining, SEM, and TOF-SIMS. Antibacterial performance was evaluated using standard AATCC test method 100 for both gram positive and gram negative bacteria. Results showed 99.9% reduction in the bacterial activities of K. pneumoniae and S. aureus. To achieve repellency on NyCo front surface, an environmentally benign C6 fluorocarbon monomer, 2-(perfluorohexyl) ethyl acrylate was graft polymerized using plasma on the front surface of the NyCo fabric which was already grafted with polyDADMAC for anti-microbial properties. The surface was characterized by IR spectroscopy and XPS. The presence of fluorine on the surface was mapped and confirmed by TOF-SIMS. SEM images showed a uniform layer of fluorocarbon polymer on the fiber surface. High water contact angle of 144° was obtained on the surface. The surface also achieved a high AATCC Test Method 193 rating of 9 and AATCC Test Method 118 rating of 5, indicating that the surface could repel a fluid with surface tension as low as 24 dynes/cm. Appropriate experimental designs and statistical modeling of data helped identify the experimental space and optimal factor combinations for best response. The study helped create a multi-functional fabric with an anti-bacterial bulk, hydrophilic back surface and repellent front surface for enhanced protective and aesthetic values.

A new eye-safe UV Raman spectrometer for the remote detection of energetic materials in fingerprint concentrations: Characterization by PCA and ROC analyzes.

PubMed

Almaviva, Salvatore; Chirico, Roberto; Nuvoli, Marcello; Palucci, Antonio; Schnürer, Frank; Schweikert, Wenka

2015-11-01

We report the results of proximal Raman investigations at a distance of 7 m, to detect traces of explosives (from 0.1 to 0.8 mg/cm(2)) on common clothes with a new eye-safe apparatus. The instrument excites the target with a single laser shot of few ns (10(-9)s) in the UV range (laser wavelength 266 nm) detecting energetic materials like Pentaerythritol tetranitrate (PETN), Trinitrotoluene (TNT), Urea Nitrate (UN) and Ammonium Nitrate (AN). Samples were prepared using a piezoelectric-controlled plotter device to realize well-calibrated amounts of explosives on several cm(2). Common fabrics and tissues such as polyester, polyamide and leather were used as substrates, representative of base-materials used in the production of jackets or coats. Other samples were prepared by touching the substrate with a silicon finger contaminated with explosives, to simulate a spot left by contaminated hands on a jacket or bag during the preparation of an improvised explosive device (IED) by a terrorist. The observed Raman signals showed some peculiar molecular bands of the analyzed compounds, allowing us to identify and discriminate them with high sensitivity and selectivity, also in presence of the interfering signal from the underlying fabric. A dedicated algorithm was developed to remove noise and fluorescence background from the single laser shot spectra and an automatic spectral recognition procedure was also implemented, evaluating the intensity of the characteristic Raman bands of each explosive and allowing their automatic classification. Principal component analysis (PCA) was used to show the discrimination potentialities of the apparatus on different sets of explosives and to highlight possible criticalities in the detection. Receiver operating characteristic (ROC) curves were used to discuss and quantify the sensitivity and the selectivity of the proposed recognition procedure. To our knowledge the developed device is at the highest sensitivity nowadays achievable in the field of eye-safe, Raman devices for proximal detection. Copyright © 2015 Elsevier B.V. All rights reserved.

Resin cements formulated with thio-urethanes can strengthen porcelain and increase bond strength to ceramics.

PubMed

Bacchi, Atais; Spazzin, Aloisio Oro; de Oliveira, Gabriel Rodrigues; Pfeifer, Carmem; Cesar, Paulo Francisco

2018-06-01

The use of thio-urethane oligomers has been shown to significantly improve the mechanical properties of resin cements (RCs). The aim of this study was to use thio-urethane-modified RC to potentially reinforce the porcelain-RC structure and to improve the bond strength to zirconia and lithium disilicate. Six oligomers were synthesized by combining thiols - pentaerythritol tetra-3-mercaptopropionate (PETMP, P) or trimethylol-tris-3-mercaptopropionate (TMP, T) - with di-functional isocyanates - 1,6-Hexanediol-diissocyante (HDDI) (aliphatic, AL) or 1,3-bis(1-isocyanato-1-methylethyl)benzene (BDI) (aromatic, AR) or Dicyclohexylmethane 4,4'-Diisocyanate (HMDI) (cyclic, CC). Thio-urethanes (20 wt%) were added to a BisGMA/UDMA/TEGDMA organic matrix. Filler was introduced at 60 wt%. The microshear bond strength (μSBS), Weibull modulus (m), and failure pattern of RCs bonded to zirconia (ZR) and lithium disilicate (LD) ceramics was evaluated. Biaxial flexural test and fractographic analysis of porcelain discs bonded to RCs were also performed. The biaxial flexural strength (σ bf ) and m were calculated in the tensile surfaces of porcelain and RC structures (Z = 0 and Z = -t 2 , respectively). The μSBS was improved with RCs formulated with oligomers P_AL or T_AL bonded to LD and P_AL, P_AR or T_CC bonded to zirconia in comparison to controls. Mixed failures predominated in all groups. σ bf had superior values at Z = 0 with RCs formulated with oligomers P_AL, P_AR, T_AL, or T_CC in comparison to control; σ bf increased with all RCs composed by thio-urethanes at Z = -t 2 . Fractographic analysis revealed all fracture origins at Z = 0. The use of specific thio-urethane oligomers as components of RCs increased both the biaxial flexural strength of the porcelain-RC structure and the μSBS to LD and ZR. The current investigation suggests that it is possible to reinforce the porcelain-RC pair and obtain higher bond strength to LD and ZR with RCs formulated with selected types of thio-urethane oligomers. Copyright © 2018 Elsevier Ltd. All rights reserved.

Ability of the Confined Explosive Component Water Gap Test STANAG 4363 to Assess the Shock Sensitivity of MM-Scale Detonators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lefrancois, A S; Roeske, F; Benterou, J

2006-02-10

The Explosive Component Water Gap Test (ECWGT) has been validated to assess the shock sensitivity of lead and booster components having a diameter larger than 5 mm. Several countries have investigated by experiments and numerical simulations the effect of confinement on the go/no go threshold for Pentaerythritol Tetranitrate (PETN) pellets having a height and diameter of 3 mm, confined by a steel annulus of wall thickness 1-3.5 mm. Confinement of the PETN by a steel annulus of the same height of the pellet with 1-mm wall thickness makes the component more sensitive (larger gap). As the wall thickness is increasedmore » to 2-mm, the gap increases a lesser amount, but when the wall thickness is increased to 3.5-mm a decrease in sensitivity is observed (smaller gap). This decrease of the water gap has been reproduced experimentally. Recent numerical simulations using Ignition and Growth model [1] for the PETN Pellet have reproduced the experimental results for the steel confinement up to 2 mm thick [2]. The presence of a stronger re-shock following the first input shock from the water and focusing on the axis have been identified in the pellet due to the steel confinement. The double shock configuration is well-known to lead in some cases to shock desensitization. This work presents the numerical simulations using Ignition and Growth model for LX16 (PETN based HE) and LX19 (CL20 based HE) Pellets [3] in order to assess the shock sensitivity of mm-scale detonators. The pellets are 0.6 mm in diameter and 3 mm length with different type of steel confinement 2.2 mm thick and 4.7 mm thick. The influence of an aluminum confinement is calculated for the standard LX 16 pellet 3 mm in diameter and 3 mm in height. The question of reducing the size of the donor charge is also investigated to small scale the test itself.« less

Glass transitions and viscoelastic properties of carbopol and noveon compacts.

PubMed

Gómez-Carracedo, A; Alvarez-Lorenzo, C; Gómez-Amoza, J L; Concheiro, A

2004-04-15

Glass transitions of five varieties of Carbopol (acrylic acid polymers cross-linked with allyl sucrose or allyl pentaerythritol) and two varieties of Noveon (calcium salts of acrylic acid polymer cross-linked with divinylglycol) differing in cross-linking density and nature and content in residual solvents, were analysed (as compressed probes) by differential scanning calorimetry (DSC), modulated temperature differential scanning calorimetry (MTDSC), and oscillatory rheometry. All carbopol compacts showed a main glass transition, at a temperature between 130 and 140 degrees C, Tg, independently of their cross-linking degree and molecular weight. Additionally two batches of Carbopol 971P, which had greater contents in residual solvents, also presented a secondary transition at 65-70 degrees C. Sorption of water during storage of carbopol compacts at different relative humidity environments caused the Tg to strongly decrease. Compacts stored at 97.5% relative humidity have Tg below 0 degrees C and behave, at room temperature, as flexible hydrogels. The Gordon-Taylor/Kelley-Bueche equation only fit the dependence of Tg on water content well for carbopol compacts containing less than 15% water. The plasticizing effect of water was clearly evidenced in the considerable decrease in the storage and loss moduli of the compacts. Although the energy associated to the glass transitions of carbopol polymers, 0.40-0.50 Jg(-1) degrees C(-1), is high enough to be clearly detected by DSC, in some cases the evaporation of residual solvents may make it difficult to observe the Tg. This inconvenience is overcome using MTDSC or oscillatory rheometry. The decrease in Tg of carbopol caused by water sorption when compacts were stored at 97.5% R.H. explains why their loss (G") and storage (G') moduli at room temperature decreased four orders of magnitude. In contrast, in noveon varieties, calcium ions act as ionic cross-linkers of the carboxylic groups, providing rigid networks with much higher Tg, and storage and loss moduli. This explains that despite sorbing similar amounts of water to carbopol, the changes on the mechanical properties of noveon compacts were much less important (i.e., G' and G" decreased up to one order of magnitude).

Collisionless stellar hydrodynamics as an efficient alternative to N-body methods

NASA Astrophysics Data System (ADS)

Mitchell, Nigel L.; Vorobyov, Eduard I.; Hensler, Gerhard

2013-01-01

The dominant constituents of the Universe's matter are believed to be collisionless in nature and thus their modelling in any self-consistent simulation is extremely important. For simulations that deal only with dark matter or stellar systems, the conventional N-body technique is fast, memory efficient and relatively simple to implement. However when extending simulations to include the effects of gas physics, mesh codes are at a distinct disadvantage compared to Smooth Particle Hydrodynamics (SPH) codes. Whereas implementing the N-body approach into SPH codes is fairly trivial, the particle-mesh technique used in mesh codes to couple collisionless stars and dark matter to the gas on the mesh has a series of significant scientific and technical limitations. These include spurious entropy generation resulting from discreteness effects, poor load balancing and increased communication overhead which spoil the excellent scaling in massively parallel grid codes. In this paper we propose the use of the collisionless Boltzmann moment equations as a means to model the collisionless material as a fluid on the mesh, implementing it into the massively parallel FLASH Adaptive Mesh Refinement (AMR) code. This approach which we term `collisionless stellar hydrodynamics' enables us to do away with the particle-mesh approach and since the parallelization scheme is identical to that used for the hydrodynamics, it preserves the excellent scaling of the FLASH code already demonstrated on peta-flop machines. We find that the classic hydrodynamic equations and the Boltzmann moment equations can be reconciled under specific conditions, allowing us to generate analytic solutions for collisionless systems using conventional test problems. We confirm the validity of our approach using a suite of demanding test problems, including the use of a modified Sod shock test. By deriving the relevant eigenvalues and eigenvectors of the Boltzmann moment equations, we are able to use high order accurate characteristic tracing methods with Riemann solvers to generate numerical solutions which show excellent agreement with our analytic solutions. We conclude by demonstrating the ability of our code to model complex phenomena by simulating the evolution of a two-armed spiral galaxy whose properties agree with those predicted by the swing amplification theory.

Analysis of the Pre-stack Split-Step Migration Operator Using Ritz Values

NASA Astrophysics Data System (ADS)

Kaplan, S. T.; Sacchi, M. D.

2009-05-01

The Born approximation for the acoustic wave-field is often used as a basis for developing algorithms in seismic imaging (migration). The approximation is linear, and, as such, can be written as a matrix-vector multiplication (Am=d). In the seismic imaging problem, d is seismic data (the recorded wave-field), and we aim to find the seismic reflectivity m (a representation of earth structure and properties) so that Am=d is satisfied. This is the often studied inverse problem of seismic migration, where given A and d, we solve for m. This can be done in a least-squares sense, so that the equation of interest is, AHAm = AHd. Hence, the solution m is largely dependent on the properties of AHA. The imaging Jacobian J provides an approximation to AHA, so that J-1AHA is, in a broad sense, better behaved then AHA. We attempt to quantify this last statement by providing an analysis of AHA and J-1AHA using their Ritz values, and for the particular case where A is built using a pre-stack split-step migration algorithm. Typically, one might try to analyze the behaviour of these matrices using their eigenvalue spectra. The difficulty in the analysis of AHA and J-1AHA lie in their size. For example, a subset of the relatively small Marmousi data set makes AHA a complex valued matrix with, roughly, dimensions of 45 million by 45 million (requiring, in single-precision, about 16 Peta-bytes of computer memory). In short, the size of the matrix makes its eigenvalues difficult to compute. Instead, we compute the leading principal minors of similar tridiagonal matrices, Bk=Vk-1AHAVk and Ck = Uk-1 J-1 AHAUk. These can be constructed using, for example, the Lanczos decomposition. Up to some value of k it is feasible to compute the eigenvalues of Bk and Ck which, in turn, are the Ritz values of, respectively, AHA and J-1 AHA, and may allow us to make quantitative statements about their behaviours.

Status and future prospects of laser fusion and high power laser applications

NASA Astrophysics Data System (ADS)

Mima, Kunioki

2010-08-01

In Asia, there are many institutes for the R&D of high power laser science and applications. They are 5 major institutes in Japan, 4 major institutes in China, 2 institutes in Korea, and 3 institutes in India. The recent achievements and future prospects of those institutes will be over viewed. In the laser fusion research, the FIREX-I project in Japan has been progressing. The 10kJ short pulse LFEX laser has completed and started the experiments with a single beam. About 1kJ pulse energy will be injected into a cone target. The experimental results of the FIREX experiments will be presented. As the target design for the experiments, a new target, namely, a double cone target was proposed, in which the high energy electrons are well confined and the heating efficiency is significantly improved. Together with the fusion experiments, Osaka University has carried out laboratory astrophysics experiments on photo ionizing plasmas to observe a unique X-ray spectrum from non-LTE plasmas. In 2008, Osaka university has started a new Photon research center in relation with the new program: Consortium for Photon Science and Technology: C-PhoST, in which ultra intense laser plasmas research and related education will be carried out for 10 years. At APRI, JAEA, the fundamental science on the relativistic laser plasmas and the applications of laser particle acceleration has been developed. The application of laser ion acceleration has been investigated on the beam cancer therapy since 2007. In China, The high power glass laser: Shenguan-II and a peta watt beam have been operated to work on radiation hydro dynamics at SIOFM Shanghai. The laser material and optics are developed at SIOFM and LFRC. The IAPCM and the IOP continued the studies on radiation hydrodynamics and on relativistic laser plasmas interactions. At LFRC in China, the construction of Shenguan III glass laser of 200kJ in blue has progressed and will be completed in 2012. Together with the Korean program, I will overview the above Asian programs.

Advancing biomarker research: utilizing 'Big Data' approaches for the characterization and prevention of bipolar disorder.

PubMed

McIntyre, Roger S; Cha, Danielle S; Jerrell, Jeanette M; Swardfager, Walter; Kim, Rachael D; Costa, Leonardo G; Baskaran, Anusha; Soczynska, Joanna K; Woldeyohannes, Hanna O; Mansur, Rodrigo B; Brietzke, Elisa; Powell, Alissa M; Gallaugher, Ashley; Kudlow, Paul; Kaidanovich-Beilin, Oksana; Alsuwaidan, Mohammad

2014-08-01

To provide a strategic framework for the prevention of bipolar disorder (BD) that incorporates a 'Big Data' approach to risk assessment for BD. Computerized databases (e.g., Pubmed, PsychInfo, and MedlinePlus) were used to access English-language articles published between 1966 and 2012 with the search terms bipolar disorder, prodrome, 'Big Data', and biomarkers cross-referenced with genomics/genetics, transcriptomics, proteomics, metabolomics, inflammation, oxidative stress, neurotrophic factors, cytokines, cognition, neurocognition, and neuroimaging. Papers were selected from the initial search if the primary outcome(s) of interest was (were) categorized in any of the following domains: (i) 'omics' (e.g., genomics), (ii) molecular, (iii) neuroimaging, and (iv) neurocognitive. The current strategic approach to identifying individuals at risk for BD, with an emphasis on phenotypic information and family history, has insufficient predictive validity and is clinically inadequate. The heterogeneous clinical presentation of BD, as well as its pathoetiological complexity, suggests that it is unlikely that a single biomarker (or an exclusive biomarker approach) will sufficiently augment currently inadequate phenotypic-centric prediction models. We propose a 'Big Data'- bioinformatics approach that integrates vast and complex phenotypic, anamnestic, behavioral, family, and personal 'omics' profiling. Bioinformatic processing approaches, utilizing cloud- and grid-enabled computing, are now capable of analyzing data on the order of tera-, peta-, and exabytes, providing hitherto unheard of opportunities to fundamentally revolutionize how psychiatric disorders are predicted, prevented, and treated. High-throughput networks dedicated to research on, and the treatment of, BD, integrating both adult and younger populations, will be essential to sufficiently enroll adequate samples of individuals across the neurodevelopmental trajectory in studies to enable the characterization and prevention of this heterogeneous disorder. Advances in bioinformatics using a 'Big Data' approach provide an opportunity for novel insights regarding the pathoetiology of BD. The coordinated integration of research centers, inclusive of mixed-age populations, is a promising strategic direction for advancing this line of neuropsychiatric research. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Technology Assessment of High Capacity Data Storage Systems: Can We Avoid a Data Survivability Crisis?

NASA Technical Reports Server (NTRS)

Halem, M.; Shaffer, F.; Palm, N.; Salmon, E.; Raghavan, S.; Kempster, L.

1998-01-01

This technology assessment of long-term high capacity data storage systems identifies an emerging crisis of severe proportions related to preserving important historical data in science, healthcare, manufacturing, finance and other fields. For the last 50 years, the information revolution, which has engulfed all major institutions of modem society, centered itself on data-their collection, storage, retrieval, transmission, analysis and presentation. The transformation of long term historical data records into information concepts, according to Drucker, is the next stage in this revolution towards building the new information based scientific and business foundations. For this to occur, data survivability, reliability and evolvability of long term storage media and systems pose formidable technological challenges. Unlike the Y2K problem, where the clock is ticking and a crisis is set to go off at a specific time, large capacity data storage repositories face a crisis similar to the social security system in that the seriousness of the problem emerges after a decade or two. The essence of the storage crisis is as follows: since it could take a decade to migrate a peta-byte of data to a new media for preservation, and the life expectancy of the storage media itself is only a decade, then it may not be possible to complete the transfer before an irrecoverable data loss occurs. Over the last two decades, a number of anecdotal crises have occurred where vital scientific and business data were lost or would have been lost if not for major expenditures of resources and funds to save this data, much like what is happening today to solve the Y2K problem. A pr-ime example was the joint NASA/NSF/NOAA effort to rescue eight years worth of TOVS/AVHRR data from an obsolete system, which otherwise would have not resulted in the valuable 20-year long satellite record of global warming. Current storage systems solutions to long-term data survivability rest on scalable architectures having parallel paths for data migration.

Go_LIVE! - Global Near-real-time Land Ice Velocity data from Landsat 8 at NSIDC

NASA Astrophysics Data System (ADS)

Klinger, M. J.; Fahnestock, M. A.; Scambos, T. A.; Gardner, A. S.; Haran, T. M.; Moon, T. A.; Hulbe, C. L.; Berthier, E.

2016-12-01

The National Snow and Ice Data Center (NSIDC) is developing a processing and staging system under NASA funding for near-real-time global ice velocity data derived from Landsat 8 panchromatic imagery: Global Land Ice Velocity Extraction from Landsat (Go_LIVE). The system performs repeat image feature tracking using newly developed Python Correlation (PyCorr) software applied to image pairs covering all glaciers > 5km2 as well as both ice sheets. We correlate each Landsat 8 path-row image with matching path-row images acquired within the previous 400 days. Real-Time (RT) panchromatic Landsat 8 L1T images have geolocation accuracy of 5 meters and high radiometric sensitivity (12-bit), allowing for feature matching over low-contrast snow and ice surfaces. High-pass filters are applied to the imagery to enhance local surface texture and improve correlation returns. Despite the excellent geolocation accuracy of Landsat 8, the remaining error introduces an artificial offset in the velocity returns. To correct this error, we apply a shift to the x and y grids to bring the displacement field to zero over known stationary features such as bedrock. For ice sheet interiors where stationary features do not exist, we use near-zero (<10 ma-1) or slow-moving ice areas (10-25 ma-1) to refine velocities. Go_LIVE will eventually include Landsat 7, 5 and 4 imagery as well. Go_LIVE runs on the University of Colorado's supercomputer and Peta Library storage system to process 10,000 image pairs per hour. We are currently developing a web-based data access site at NSIDC. The data are provided in NetCDF (Network Common Data Format) as geolocated grids of x and y velocity components at 300 m spacing with accompanying error and quality parameters. Extensive data sets currently exist for Alaskan, Antarctic, and Greenlandic ice areas, and are available upon request to NSIDC. Go_LIVE's goal for 2017 is a system that updates global ice velocity at few-day or shorter latency.

Integration of Panda Workload Management System with supercomputers

NASA Astrophysics Data System (ADS)

De, K.; Jha, S.; Klimentov, A.; Maeno, T.; Mashinistov, R.; Nilsson, P.; Novikov, A.; Oleynik, D.; Panitkin, S.; Poyda, A.; Read, K. F.; Ryabinkin, E.; Teslyuk, A.; Velikhov, V.; Wells, J. C.; Wenaus, T.

2016-09-01

The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe, and were recently credited for the discovery of a Higgs boson. ATLAS, one of the largest collaborations ever assembled in the sciences, is at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, the ATLAS experiment is relying on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Management System for managing the workflow for all data processing on over 140 data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. While PanDA currently uses more than 250000 cores with a peak performance of 0.3+ petaFLOPS, next LHC data taking runs will require more resources than Grid computing can possibly provide. To alleviate these challenges, LHC experiments are engaged in an ambitious program to expand the current computing model to include additional resources such as the opportunistic use of supercomputers. We will describe a project aimed at integration of PanDA WMS with supercomputers in United States, Europe and Russia (in particular with Titan supercomputer at Oak Ridge Leadership Computing Facility (OLCF), Supercomputer at the National Research Center "Kurchatov Institute", IT4 in Ostrava, and others). The current approach utilizes a modified PanDA pilot framework for job submission to the supercomputers batch queues and local data management, with light-weight MPI wrappers to run singlethreaded workloads in parallel on Titan's multi-core worker nodes. This implementation was tested with a variety of Monte-Carlo workloads on several supercomputing platforms. We will present our current accomplishments in running PanDA WMS at supercomputers and demonstrate our ability to use PanDA as a portal independent of the computing facility's infrastructure for High Energy and Nuclear Physics, as well as other data-intensive science applications, such as bioinformatics and astro-particle physics.

Integration Of PanDA Workload Management System With Supercomputers for ATLAS and Data Intensive Science

NASA Astrophysics Data System (ADS)

Klimentov, A.; De, K.; Jha, S.; Maeno, T.; Nilsson, P.; Oleynik, D.; Panitkin, S.; Wells, J.; Wenaus, T.

2016-10-01

The.LHC, operating at CERN, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe. ATLAS, one of the largest collaborations ever assembled in the sciences, is at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, the ATLAS experiment is relying on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Management System for managing the workflow for all data processing on over 150 data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. While PanDA currently uses more than 250,000 cores with a peak performance of 0.3 petaFLOPS, LHC data taking runs require more resources than grid can possibly provide. To alleviate these challenges, LHC experiments are engaged in an ambitious program to expand the current computing model to include additional resources such as the opportunistic use of supercomputers. We will describe a project aimed at integration of PanDA WMS with supercomputers in United States, in particular with Titan supercomputer at Oak Ridge Leadership Computing Facility. Current approach utilizes modified PanDA pilot framework for job submission to the supercomputers batch queues and local data management, with light-weight MPI wrappers to run single threaded workloads in parallel on LCFs multi-core worker nodes. This implementation was tested with a variety of Monte-Carlo workloads on several supercomputing platforms for ALICE and ATLAS experiments and it is in full pro duction for the ATLAS since September 2015. We will present our current accomplishments with running PanDA at supercomputers and demonstrate our ability to use PanDA as a portal independent of the computing facilities infrastructure for High Energy and Nuclear Physics as well as other data-intensive science applications, such as bioinformatics and astro-particle physics.

Interactive Parallel Data Analysis within Data-Centric Cluster Facilities using the IPython Notebook

NASA Astrophysics Data System (ADS)

Pascoe, S.; Lansdowne, J.; Iwi, A.; Stephens, A.; Kershaw, P.

2012-12-01

The data deluge is making traditional analysis workflows for many researchers obsolete. Support for parallelism within popular tools such as matlab, IDL and NCO is not well developed and rarely used. However parallelism is necessary for processing modern data volumes on a timescale conducive to curiosity-driven analysis. Furthermore, for peta-scale datasets such as the CMIP5 archive, it is no longer practical to bring an entire dataset to a researcher's workstation for analysis, or even to their institutional cluster. Therefore, there is an increasing need to develop new analysis platforms which both enable processing at the point of data storage and which provides parallelism. Such an environment should, where possible, maintain the convenience and familiarity of our current analysis environments to encourage curiosity-driven research. We describe how we are combining the interactive python shell (IPython) with our JASMIN data-cluster infrastructure. IPython has been specifically designed to bridge the gap between the HPC-style parallel workflows and the opportunistic curiosity-driven analysis usually carried out using domain specific languages and scriptable tools. IPython offers a web-based interactive environment, the IPython notebook, and a cluster engine for parallelism all underpinned by the well-respected Python/Scipy scientific programming stack. JASMIN is designed to support the data analysis requirements of the UK and European climate and earth system modeling community. JASMIN, with its sister facility CEMS focusing the earth observation community, has 4.5 PB of fast parallel disk storage alongside over 370 computing cores provide local computation. Through the IPython interface to JASMIN, users can make efficient use of JASMIN's multi-core virtual machines to perform interactive analysis on all cores simultaneously or can configure IPython clusters across multiple VMs. Larger-scale clusters can be provisioned through JASMIN's batch scheduling system. Outputs can be summarised and visualised using the full power of Python's many scientific tools, including Scipy, Matplotlib, Pandas and CDAT. This rich user experience is delivered through the user's web browser; maintaining the interactive feel of a workstation-based environment with the parallel power of a remote data-centric processing facility.

On the density scaling of pVT data and transport properties for molecular and ionic liquids.

PubMed

López, Enriqueta R; Pensado, Alfonso S; Fernández, Josefa; Harris, Kenneth R

2012-06-07

In this work, a general equation of state (EOS) recently derived by Grzybowski et al. [Phys. Rev. E 83, 041505 (2011)] is applied to 51 molecular and ionic liquids in order to perform density scaling of pVT data employing the scaling exponent γ(EOS). It is found that the scaling is excellent in most cases examined. γ(EOS) values range from 6.1 for ammonia to 13.3 for the ionic liquid [C(4)C(1)im][BF(4)]. These γ(EOS) values are compared with results recently reported by us [E. R. López, A. S. Pensado, M. J. P. Comuñas, A. A. H. Pádua, J. Fernández, and K. R. Harris, J. Chem. Phys. 134, 144507 (2011)] for the scaling exponent γ obtained for several different transport properties, namely, the viscosity, self-diffusion coefficient, and electrical conductivity. For the majority of the compounds examined, γ(EOS) > γ, but for hexane, heptane, octane, cyclopentane, cyclohexane, CCl(4), dimethyl carbonate, m-xylene, and decalin, γ(EOS) < γ. In addition, we find that the γ(EOS) values are very much higher than those of γ for alcohols, pentaerythritol esters, and ionic liquids. For viscosities and the self-diffusion coefficient-temperature ratio, we have tested the relation linking EOS and dynamic scaling parameters, proposed by Paluch et al. [J. Phys. Chem. Lett. 1, 987-992 (2010)] and Grzybowski et al. [J. Chem. Phys. 133, 161101 (2010); Phys. Rev. E 82, 013501 (2010)], that is, γ = (γ(EOS)/φ) + γ(G), where φ is the stretching parameter of the modified Avramov relation for the density scaling of a transport property, and γ(G) is the Grüneisen constant. This relationship is based on data for structural relaxation times near the glass transition temperature for seven molecular liquids, including glass formers, and a single ionic liquid. For all the compounds examined in our much larger database the ratio (γ(EOS)/φ) is actually higher than γ, with the only exceptions of propylene carbonate and 1-methylnaphthalene. Therefore, it seems the relation proposed by Paluch et al. applies only in certain cases, and is really not generally applicable to liquid transport properties such as viscosities, self-diffusion coefficients or electrical conductivities when examined over broad ranges of temperature and pressure.

Integration Of PanDA Workload Management System With Supercomputers for ATLAS and Data Intensive Science

DOE Office of Scientific and Technical Information (OSTI.GOV)

De, K; Jha, S; Klimentov, A

2016-01-01

The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe, and were recently credited for the discovery of a Higgs boson. ATLAS, one of the largest collaborations ever assembled in the sciences, is at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, the ATLAS experiment is relying on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Managementmore » System for managing the workflow for all data processing on over 150 data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. While PanDA currently uses more than 250,000 cores with a peak performance of 0.3 petaFLOPS, LHC data taking runs require more resources than Grid computing can possibly provide. To alleviate these challenges, LHC experiments are engaged in an ambitious program to expand the current computing model to include additional resources such as the opportunistic use of supercomputers. We will describe a project aimed at integration of PanDA WMS with supercomputers in United States, Europe and Russia (in particular with Titan supercomputer at Oak Ridge Leadership Computing Facility (OLCF), MIRA supercomputer at Argonne Leadership Computing Facilities (ALCF), Supercomputer at the National Research Center Kurchatov Institute , IT4 in Ostrava and others). Current approach utilizes modified PanDA pilot framework for job submission to the supercomputers batch queues and local data management, with light-weight MPI wrappers to run single threaded workloads in parallel on LCFs multi-core worker nodes. This implementation was tested with a variety of Monte-Carlo workloads on several supercomputing platforms for ALICE and ATLAS experiments and it is in full production for the ATLAS experiment since September 2015. We will present our current accomplishments with running PanDA WMS at supercomputers and demonstrate our ability to use PanDA as a portal independent of the computing facilities infrastructure for High Energy and Nuclear Physics as well as other data-intensive science applications, such as bioinformatics and astro-particle physics.« less

Chloroplast DNA sequence of the green alga Oedogonium cardiacum (Chlorophyceae): Unique genome architecture, derived characters shared with the Chaetophorales and novel genes acquired through horizontal transfer

PubMed Central

Brouard, Jean-Simon; Otis, Christian; Lemieux, Claude; Turmel, Monique

2008-01-01

Background To gain insight into the branching order of the five main lineages currently recognized in the green algal class Chlorophyceae and to expand our understanding of chloroplast genome evolution, we have undertaken the sequencing of chloroplast DNA (cpDNA) from representative taxa. The complete cpDNA sequences previously reported for Chlamydomonas (Chlamydomonadales), Scenedesmus (Sphaeropleales), and Stigeoclonium (Chaetophorales) revealed tremendous variability in their architecture, the retention of only few ancestral gene clusters, and derived clusters shared by Chlamydomonas and Scenedesmus. Unexpectedly, our recent phylogenies inferred from these cpDNAs and the partial sequences of three other chlorophycean cpDNAs disclosed two major clades, one uniting the Chlamydomonadales and Sphaeropleales (CS clade) and the other uniting the Oedogoniales, Chaetophorales and Chaetopeltidales (OCC clade). Although molecular signatures provided strong support for this dichotomy and for the branching of the Oedogoniales as the earliest-diverging lineage of the OCC clade, more data are required to validate these phylogenies. We describe here the complete cpDNA sequence of Oedogonium cardiacum (Oedogoniales). Results Like its three chlorophycean homologues, the 196,547-bp Oedogonium chloroplast genome displays a distinctive architecture. This genome is one of the most compact among photosynthetic chlorophytes. It has an atypical quadripartite structure, is intron-rich (17 group I and 4 group II introns), and displays 99 different conserved genes and four long open reading frames (ORFs), three of which are clustered in the spacious inverted repeat of 35,493 bp. Intriguingly, two of these ORFs (int and dpoB) revealed high similarities to genes not usually found in cpDNA. At the gene content and gene order levels, the Oedogonium genome most closely resembles its Stigeoclonium counterpart. Characters shared by these chlorophyceans but missing in members of the CS clade include the retention of psaM, rpl32 and trnL(caa), the loss of petA, the disruption of three ancestral clusters and the presence of five derived gene clusters. Conclusion The Oedogonium chloroplast genome disclosed additional characters that bolster the evidence for a close alliance between the Oedogoniales and Chaetophorales. Our unprecedented finding of int and dpoB in this cpDNA provides a clear example that novel genes were acquired by the chloroplast genome through horizontal transfers, possibly from a mitochondrial genome donor. PMID:18558012

INTEGRATION OF PANDA WORKLOAD MANAGEMENT SYSTEM WITH SUPERCOMPUTERS

DOE Office of Scientific and Technical Information (OSTI.GOV)

De, K; Jha, S; Maeno, T

Abstract The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the funda- mental nature of matter and the basic forces that shape our universe, and were recently credited for the dis- covery of a Higgs boson. ATLAS, one of the largest collaborations ever assembled in the sciences, is at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, the ATLAS experiment is relying on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Datamore » Analysis) Workload Management System for managing the workflow for all data processing on over 140 data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data cen- ters are physically scattered all over the world. While PanDA currently uses more than 250000 cores with a peak performance of 0.3+ petaFLOPS, next LHC data taking runs will require more resources than Grid computing can possibly provide. To alleviate these challenges, LHC experiments are engaged in an ambitious program to expand the current computing model to include additional resources such as the opportunistic use of supercomputers. We will describe a project aimed at integration of PanDA WMS with supercomputers in United States, Europe and Russia (in particular with Titan supercomputer at Oak Ridge Leadership Com- puting Facility (OLCF), Supercomputer at the National Research Center Kurchatov Institute , IT4 in Ostrava, and others). The current approach utilizes a modified PanDA pilot framework for job submission to the supercomputers batch queues and local data management, with light-weight MPI wrappers to run single- threaded workloads in parallel on Titan s multi-core worker nodes. This implementation was tested with a variety of Monte-Carlo workloads on several supercomputing platforms. We will present our current accom- plishments in running PanDA WMS at supercomputers and demonstrate our ability to use PanDA as a portal independent of the computing facility s infrastructure for High Energy and Nuclear Physics, as well as other data-intensive science applications, such as bioinformatics and astro-particle physics.« less

Generation of short and intense attosecond pulses

NASA Astrophysics Data System (ADS)

Khan, Sabih Ud Din

Extremely broad bandwidth attosecond pulses (which can support 16as pulses) have been demonstrated in our lab based on spectral measurements, however, compensation of intrinsic chirp and their characterization has been a major bottleneck. In this work, we developed an attosecond streak camera using a multi-layer Mo/Si mirror (bandwidth can support ˜100as pulses) and position sensitive time-of-flight detector, and the shortest measured pulse was 107.5as using DOG, which is close to the mirror bandwidth. We also developed a PCGPA based FROG-CRAB algorithm to characterize such short pulses, however, it uses the central momentum approximation and cannot be used for ultra-broad bandwidth pulses. To facilitate the characterization of such pulses, we developed PROOF using Fourier filtering and an evolutionary algorithm. We have demonstrated the characterization of pulses with a bandwidth corresponding to ˜20as using synthetic data. We also for the first time demonstrated single attosecond pulses (SAP) generated using GDOG with a narrow gate width from a multi-cycle driving laser without CE-phase lock, which opens the possibility of scaling attosecond photon flux by extending the technique to peta-watt class lasers. Further, we generated intense attosecond pulse trains (APT) from laser ablated carbon plasmas and demonstrated ˜9.5 times more intense pulses as compared to those from argon gas and for the first time demonstrated a broad continuum from a carbon plasma using DOG. Additionally, we demonstrated ˜100 times enhancement in APT from gases by switching to 400 nm (blue) driving pulses instead of 800 nm (red) pulses. We measured the ellipticity dependence of high harmonics from blue pulses in argon, neon and helium, and developed a simple theoretical model to numerically calculate the ellipticity dependence with good agreement with experiments. Based on the ellipticity dependence, we proposed a new scheme of blue GDOG which we predict can be employed to extract intense SAP from an APT driven by blue laser pulses. We also demonstrated compression of long blue pulses into >240 microJ broad-bandwidth pulses using neon filled hollow core fiber, which is the highest reported pulse energy of short blue pulses. However, compression of phase using chirp mirrors is still a technical challenge.

Royal Australian and New Zealand College of Psychiatrists clinical practice guidelines for the treatment of eating disorders.

PubMed

Hay, Phillipa; Chinn, David; Forbes, David; Madden, Sloane; Newton, Richard; Sugenor, Lois; Touyz, Stephen; Ward, Warren

2014-11-01

This clinical practice guideline for treatment of DSM-5 feeding and eating disorders was conducted as part of the Royal Australian and New Zealand College of Psychiatrists (RANZCP) Clinical Practice Guidelines (CPG) Project 2013-2014. The CPG was developed in accordance with best practice according to the National Health and Medical Research Council of Australia. Literature of evidence for treatments of anorexia nervosa (AN), bulimia nervosa (BN), binge eating disorder (BED), other specified and unspecified eating disorders and avoidant restrictive food intake disorder (ARFID) was sourced from the previous RANZCP CPG reviews (dated to 2009) and updated with a systematic review (dated 2008-2013). A multidisciplinary working group wrote the draft CPG, which then underwent expert, community and stakeholder consultation, during which process additional evidence was identified. In AN the CPG recommends treatment as an outpatient or day patient in most instances (i.e. in the least restrictive environment), with hospital admission for those at risk of medical and/or psychological compromise. A multi-axial and collaborative approach is recommended, including consideration of nutritional, medical and psychological aspects, the use of family based therapies in younger people and specialist therapist-led manualised based psychological therapies in all age groups and that include longer-term follow-up. A harm minimisation approach is recommended in chronic AN. In BN and BED the CPG recommends an individual psychological therapy for which the best evidence is for therapist-led cognitive behavioural therapy (CBT). There is also a role for CBT adapted for internet delivery, or CBT in a non-specialist guided self-help form. Medications that may be helpful either as an adjunctive or alternative treatment option include an antidepressant, topiramate, or orlistat (the last for people with comorbid obesity). No specific treatment is recommended for ARFID as there are no trials to guide practice. Specific evidence based psychological and pharmacological treatments are recommended for most eating disorders but more trials are needed for specific therapies in AN, and research is urgently needed for all aspects of ARFID assessment and management. Associate Professor Susan Byrne, Dr Angelica Claudino, Dr Anthea Fursland, Associate Professor Jennifer Gaudiani, Dr Susan Hart, Ms Gabriella Heruc, Associate Professor Michael Kohn, Dr Rick Kausman, Dr Sarah Maguire, Ms Peta Marks, Professor Janet Treasure and Mr Andrew Wallis. © The Royal Australian and New Zealand College of Psychiatrists 2014.

Building a Community Infrastructure for Scalable On-Line Performance Analysis Tools around Open|Speedshop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, Barton

2014-06-30

Peta-scale computing environments pose significant challenges for both system and application developers and addressing them required more than simply scaling up existing tera-scale solutions. Performance analysis tools play an important role in gaining this understanding, but previous monolithic tools with fixed feature sets have not sufficed. Instead, this project worked on the design, implementation, and evaluation of a general, flexible tool infrastructure supporting the construction of performance tools as “pipelines” of high-quality tool building blocks. These tool building blocks provide common performance tool functionality, and are designed for scalability, lightweight data acquisition and analysis, and interoperability. For this project, wemore » built on Open|SpeedShop, a modular and extensible open source performance analysis tool set. The design and implementation of such a general and reusable infrastructure targeted for petascale systems required us to address several challenging research issues. All components needed to be designed for scale, a task made more difficult by the need to provide general modules. The infrastructure needed to support online data aggregation to cope with the large amounts of performance and debugging data. We needed to be able to map any combination of tool components to each target architecture. And we needed to design interoperable tool APIs and workflows that were concrete enough to support the required functionality, yet provide the necessary flexibility to address a wide range of tools. A major result of this project is the ability to use this scalable infrastructure to quickly create tools that match with a machine architecture and a performance problem that needs to be understood. Another benefit is the ability for application engineers to use the highly scalable, interoperable version of Open|SpeedShop, which are reassembled from the tool building blocks into a flexible, multi-user interface set of tools. This set of tools targeted at Office of Science Leadership Class computer systems and selected Office of Science application codes. We describe the contributions made by the team at the University of Wisconsin. The project built on the efforts in Open|SpeedShop funded by DOE/NNSA and the DOE/NNSA Tri-Lab community, extended Open|Speedshop to the Office of Science Leadership Class Computing Facilities, and addressed new challenges found on these cutting edge systems. Work done under this project at Wisconsin can be divided into two categories, new algorithms and techniques for debugging, and foundation infrastructure work on our Dyninst binary analysis and instrumentation toolkits and MRNet scalability infrastructure.« less

Reliable High Performance Peta- and Exa-Scale Computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bronevetsky, G

2012-04-02

As supercomputers become larger and more powerful, they are growing increasingly complex. This is reflected both in the exponentially increasing numbers of components in HPC systems (LLNL is currently installing the 1.6 million core Sequoia system) as well as the wide variety of software and hardware components that a typical system includes. At this scale it becomes infeasible to make each component sufficiently reliable to prevent regular faults somewhere in the system or to account for all possible cross-component interactions. The resulting faults and instability cause HPC applications to crash, perform sub-optimally or even produce erroneous results. As supercomputers continuemore » to approach Exascale performance and full system reliability becomes prohibitively expensive, we will require novel techniques to bridge the gap between the lower reliability provided by hardware systems and users unchanging need for consistent performance and reliable results. Previous research on HPC system reliability has developed various techniques for tolerating and detecting various types of faults. However, these techniques have seen very limited real applicability because of our poor understanding of how real systems are affected by complex faults such as soft fault-induced bit flips or performance degradations. Prior work on such techniques has had very limited practical utility because it has generally focused on analyzing the behavior of entire software/hardware systems both during normal operation and in the face of faults. Because such behaviors are extremely complex, such studies have only produced coarse behavioral models of limited sets of software/hardware system stacks. Since this provides little insight into the many different system stacks and applications used in practice, this work has had little real-world impact. My project addresses this problem by developing a modular methodology to analyze the behavior of applications and systems during both normal and faulty operation. By synthesizing models of individual components into a whole-system behavior models my work is making it possible to automatically understand the behavior of arbitrary real-world systems to enable them to tolerate a wide range of system faults. My project is following a multi-pronged research strategy. Section II discusses my work on modeling the behavior of existing applications and systems. Section II.A discusses resilience in the face of soft faults and Section II.B looks at techniques to tolerate performance faults. Finally Section III presents an alternative approach that studies how a system should be designed from the ground up to make resilience natural and easy.« less

Performance Analysis and Scaling Behavior of the Terrestrial Systems Modeling Platform TerrSysMP in Large-Scale Supercomputing Environments

NASA Astrophysics Data System (ADS)

Kollet, S. J.; Goergen, K.; Gasper, F.; Shresta, P.; Sulis, M.; Rihani, J.; Simmer, C.; Vereecken, H.

2013-12-01

In studies of the terrestrial hydrologic, energy and biogeochemical cycles, integrated multi-physics simulation platforms take a central role in characterizing non-linear interactions, variances and uncertainties of system states and fluxes in reciprocity with observations. Recently developed integrated simulation platforms attempt to honor the complexity of the terrestrial system across multiple time and space scales from the deeper subsurface including groundwater dynamics into the atmosphere. Technically, this requires the coupling of atmospheric, land surface, and subsurface-surface flow models in supercomputing environments, while ensuring a high-degree of efficiency in the utilization of e.g., standard Linux clusters and massively parallel resources. A systematic performance analysis including profiling and tracing in such an application is crucial in the understanding of the runtime behavior, to identify optimum model settings, and is an efficient way to distinguish potential parallel deficiencies. On sophisticated leadership-class supercomputers, such as the 28-rack 5.9 petaFLOP IBM Blue Gene/Q 'JUQUEEN' of the Jülich Supercomputing Centre (JSC), this is a challenging task, but even more so important, when complex coupled component models are to be analysed. Here we want to present our experience from coupling, application tuning (e.g. 5-times speedup through compiler optimizations), parallel scaling and performance monitoring of the parallel Terrestrial Systems Modeling Platform TerrSysMP. The modeling platform consists of the weather prediction system COSMO of the German Weather Service; the Community Land Model, CLM of NCAR; and the variably saturated surface-subsurface flow code ParFlow. The model system relies on the Multiple Program Multiple Data (MPMD) execution model where the external Ocean-Atmosphere-Sea-Ice-Soil coupler (OASIS3) links the component models. TerrSysMP has been instrumented with the performance analysis tool Scalasca and analyzed on JUQUEEN with processor counts on the order of 10,000. The instrumentation is used in weak and strong scaling studies with real data cases and hypothetical idealized numerical experiments for detailed profiling and tracing analysis. The profiling is not only useful in identifying wait states that are due to the MPMD execution model, but also in fine-tuning resource allocation to the component models in search of the most suitable load balancing. This is especially necessary, as with numerical experiments that cover multiple (high resolution) spatial scales, the time stepping, coupling frequencies, and communication overheads are constantly shifting, which makes it necessary to re-determine the model setup with each new experimental design.

Lightweight and Statistical Techniques for Petascale PetaScale Debugging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, Barton

2014-06-30

This project investigated novel techniques for debugging scientific applications on petascale architectures. In particular, we developed lightweight tools that narrow the problem space when bugs are encountered. We also developed techniques that either limit the number of tasks and the code regions to which a developer must apply a traditional debugger or that apply statistical techniques to provide direct suggestions of the location and type of error. We extend previous work on the Stack Trace Analysis Tool (STAT), that has already demonstrated scalability to over one hundred thousand MPI tasks. We also extended statistical techniques developed to isolate programming errorsmore » in widely used sequential or threaded applications in the Cooperative Bug Isolation (CBI) project to large scale parallel applications. Overall, our research substantially improved productivity on petascale platforms through a tool set for debugging that complements existing commercial tools. Previously, Office Of Science application developers relied either on primitive manual debugging techniques based on printf or they use tools, such as TotalView, that do not scale beyond a few thousand processors. However, bugs often arise at scale and substantial effort and computation cycles are wasted in either reproducing the problem in a smaller run that can be analyzed with the traditional tools or in repeated runs at scale that use the primitive techniques. New techniques that work at scale and automate the process of identifying the root cause of errors were needed. These techniques significantly reduced the time spent debugging petascale applications, thus leading to a greater overall amount of time for application scientists to pursue the scientific objectives for which the systems are purchased. We developed a new paradigm for debugging at scale: techniques that reduced the debugging scenario to a scale suitable for traditional debuggers, e.g., by narrowing the search for the root-cause analysis to a small set of nodes or by identifying equivalence classes of nodes and sampling our debug targets from them. We implemented these techniques as lightweight tools that efficiently work on the full scale of the target machine. We explored four lightweight debugging refinements: generic classification parameters, such as stack traces, application-specific classification parameters, such as global variables, statistical data acquisition techniques and machine learning based approaches to perform root cause analysis. Work done under this project can be divided into two categories, new algorithms and techniques for scalable debugging, and foundation infrastructure work on our MRNet multicast-reduction framework for scalability, and Dyninst binary analysis and instrumentation toolkits.« less

Hemodynamic response to fluid removal during hemodialysis: categorization of causes of intradialytic hypotension.

PubMed

Levin, Nathan W; de Abreu, Marcia H F G; Borges, Lucas E; Tavares Filho, Helcio A; Sarwar, Rabia; Gupta, Surendra; Hafeez, Tahir; Lev, Shaul; Williams, Caroline

2018-04-14

Intradialytic hypotension is a clinically significant problem, however, the hemodynamics that underlie ultrafiltration and consequent hypotensive episodes has not been studied comprehensively. Intradialytic cardiac output, cardiac power and peripheral resistance changes from pretreatment measurements were evaluated using a novel regional impedance cardiographic device (NICaS, NI Medical, Peta Tikva, Israel) in 263 hemodialysis sessions in 54 patients in dialysis units in the USA and Brazil with the goal of determining the various hemodynamic trends as blood pressure decreases. Hypotensive episodes occurred in 99 (13.5%) of 736 intra- and postdialytic evaluations. The hemodynamic profiles of the episodes were categorized: (i) The cardiac power index significantly decreased in 35% of episodes by 36%, from 0.66 [95% confidence interval (CI) 0.60-0.72] to 0.43 (95% CI 0.37-0.48) [w/m2] with a small reduction in the total peripheral resistance index. (ii) The total peripheral resistance index significantly decreased in 37.4% of episodes by 33%, from 3342 (95% CI 2824-3859) to 2251 (95% CI 1900-2602) [dyn × s/cm5 × m2] with a small reduction in the cardiac power index. (iii) Both the cardiac power index and total peripheral resistance index significantly decreased in 27.3% of episodes, the cardiac power index by 25% from 0.63 (95% CI 0.57-0.70) to 0.48 (95% CI 0.42-0.53) [w/m2] and the total peripheral resistance index by 23% from 2964 (95% CI 2428-3501) to 2266 (95% CI 1891-2642). The hemodynamic profiles clearly define specific hemodynamic mechanisms of cardiac power reduction and/or vasodilatation as underlying intradialytic hypotensive episodes. A reduction in cardiac power (reduction of both blood pressure and cardiac output) could be the result of preload reduction due to a high ultrafiltration rate with not enough refilling or low target weight. A reduction in peripheral resistance (reduction in blood pressure and increase in cardiac output) could be the result of relative vasodilatation as arteries do not contract to compensate for volume reduction due to autonomous dysfunction. As both phenomena are independent, they may appear at the same time. Based on these results, a reduction of ultrafiltration rate and an increase in target weight to improve preload or immediate therapeutic actions to increase peripheral resistance are rational measures that could be taken to maintain blood pressure and prevent hypotensive ischemic complications in dialysis patients.

Coupled Physics Environment (CouPE) library - Design, Implementation, and Release

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahadevan, Vijay S.

Over several years, high fidelity, validated mono-­physics solvers with proven scalability on peta-­scale architectures have been developed independently. Based on a unified component-­based architecture, these existing codes can be coupled with a unified mesh-­data backplane and a flexible coupling-­strategy-­based driver suite to produce a viable tool for analysts. In this report, we present details on the design decisions and developments on CouPE, an acronym that stands for Coupled Physics Environment that orchestrates a coupled physics solver through the interfaces exposed by MOAB array-­based unstructured mesh, both of which are part of SIGMA (Scalable Interfaces for Geometry and Mesh-­Based Applications) toolkit.more » The SIGMA toolkit contains libraries that enable scalable geometry and unstructured mesh creation and handling in a memory and computationally efficient implementation. The CouPE version being prepared for a full open-­source release along with updated documentation will contain several useful examples that will enable users to start developing their applications natively using the native MOAB mesh and couple their models to existing physics applications to analyze and solve real world problems of interest. An integrated multi-­physics simulation capability for the design and analysis of current and future nuclear reactor models is also being investigated as part of the NEAMS RPL, to tightly couple neutron transport, thermal-­hydraulics and structural mechanics physics under the SHARP framework. This report summarizes the efforts that have been invested in CouPE to bring together several existing physics applications namely PROTEUS (neutron transport code), Nek5000 (computational fluid-dynamics code) and Diablo (structural mechanics code). The goal of the SHARP framework is to perform fully resolved coupled physics analysis of a reactor on heterogeneous geometry, in order to reduce the overall numerical uncertainty while leveraging available computational resources. The design of CouPE along with motivations that led to implementation choices are also discussed. The first release of the library will be different from the current version of the code that integrates the components in SHARP and explanation on the need for forking the source base will also be provided. Enhancements in the functionality and improved user guides will be available as part of the release. CouPE v0.1 is scheduled for an open-­source release in December 2014 along with SIGMA v1.1 components that provide support for language-agnostic mesh loading, traversal and query interfaces along with scalable solution transfer of fields between different physics codes. The coupling methodology and software interfaces of the library are presented, along with verification studies on two representative fast sodium-­cooled reactor demonstration problems to prove the usability of the CouPE library.« less

Classification of Variable Objects in Massive Sky Monitoring Surveys

NASA Astrophysics Data System (ADS)

Woźniak, Przemek; Wyrzykowski, Łukasz; Belokurov, Vasily

2012-03-01

The era of great sky surveys is upon us. Over the past decade we have seen rapid progress toward a continuous photometric record of the optical sky. Numerous sky surveys are discovering and monitoring variable objects by hundreds of thousands. Advances in detector, computing, and networking technology are driving applications of all shapes and sizes ranging from small all sky monitors, through networks of robotic telescopes of modest size, to big glass facilities equipped with giga-pixel CCD mosaics. The Large Synoptic Survey Telescope will be the first peta-scale astronomical survey [18]. It will expand the volume of the parameter space available to us by three orders of magnitude and explore the mutable heavens down to an unprecedented level of sensitivity. Proliferation of large, multidimensional astronomical data sets is stimulating the work on new methods and tools to handle the identification and classification challenge [3]. Given exponentially growing data rates, automated classification of variability types is quickly becoming a necessity. Taking humans out of the loop not only eliminates the subjective nature of visual classification, but is also an enabling factor for time-critical applications. Full automation is especially important for studies of explosive phenomena such as γ-ray bursts that require rapid follow-up observations before the event is over. While there is a general consensus that machine learning will provide a viable solution, the available algorithmic toolbox remains underutilized in astronomy by comparison with other fields such as genomics or market research. Part of the problem is the nature of astronomical data sets that tend to be dominated by a variety of irregularities. Not all algorithms can handle gracefully uneven time sampling, missing features, or sparsely populated high-dimensional spaces. More sophisticated algorithms and better tools available in standard software packages are required to facilitate the adoption of machine learning in astronomy. The goal of this chapter is to show a number of successful applications of state-of-the-art machine learning methodology to time-resolved astronomical data, illustrate what is possible today, and help identify areas for further research and development. After a brief comparison of the utility of various machine learning classifiers, the discussion focuses on support vector machines (SVM), neural nets, and self-organizing maps. Traditionally, to detect and classify transient variability astronomers used ad hoc scan statistics. These methods will remain important as feature extractors for input into generic machine learning algorithms. Experience shows that the performance of machine learning tools on astronomical data critically depends on the definition and quality of the input features, and that a considerable amount of preprocessing is required before standard algorithms can be applied. However, with continued investments of effort by a growing number of astro-informatics savvy computer scientists and astronomers the much-needed expertise and infrastructure are growing faster than ever.

Globalization and Mobilization of Earth Science Education with GeoBrain Geospatial Web Service Technology

NASA Astrophysics Data System (ADS)

Deng, M.; di, L.

2005-12-01

The needs for Earth science education to prepare students as globally-trained geoscience workforce increase tremendously with globalization of the economy. However, current academic programs often have difficulties in providing students world-view training or experiences with global context due to lack of resources and suitable teaching technology. This paper presents a NASA funded project with insights and solutions to this problem. The project aims to establish a geospatial data-rich learning and research environment that enable the students, faculty and researchers from institutes all over the world easily accessing, analyzing and modeling with the huge amount of NASA EOS data just like they possess those vast resources locally at their desktops. With the environment, classroom demonstration and training for students to deal with global climate and environment issues for any part of the world are possible in any classroom with Internet connection. Globalization and mobilization of Earth science education can be truly realized through the environment. This project, named as NASA EOS Higher Education Alliance: Mobilization of NASA EOS Data and Information through Web Services and Knowledge Management Technologies for Higher Education Teaching and Research, is built on profound technology and infrastructure foundations including web service technology, NASA EOS data resources, and open interoperability standards. An open, distributed, standard compliant, interoperable web-based system, called GeoBrain, is being developed by this project to provide a data-rich on-line learning and research environment. The system allows users to dynamically and collaboratively develop interoperable, web-executable geospatial process and analysis modules and models, and run them on-line against any part of the peta-byte archives for getting back the customized information products rather than raw data. The system makes a data-rich globally-capable Earth science learning and research environment, backed by NASA EOS data and computing resources that are unavailable to students and professors before, available to them at their desktops free of charge. In order to efficiently integrate this new environment into Earth science education and research, a NASA EOS Higher Education Alliance (NEHEA) is formed. The core members of NEHEA consist of the GeoBrain development team led by LAITS at George Mason University and a group of Earth science educators selected from an open RFP process. NEHEA is an open and free alliance. NEHEA welcomes Earth science educators around the world to join as associate members. NEHEA promotes international research and education collaborations in Earth science. NEHEA core members will provide technical support to NEHEA associate members for incorporating the data-rich learning environment into their teaching and research activities. The responsibilities of NEHEA education members include using the system in their research and teaching, providing feedback and requirements to the development team, exchanging information on the utilization of the system capabilities, participating in the system development, and developing new curriculums and research around the environment provided by GeoBrain.

Tracing Fukushima Radionuclides in the Northern Hemisphere -An Overview

NASA Astrophysics Data System (ADS)

Thakur, Punam; Ballard, Sally; Nelson, Roger

2013-04-01

A massive 9.0 earthquake and ensuing tsunami struck the northern coast of the Honshu-island, Japan on March 11, 2011 and severely damaged the electric system of the Fukushima- Daiichi Nuclear Power Plant (NPP). The structural damage to the plant disabled the reactor's cooling systems. Subsequent fires, a hydrogen explosion and possible partial core meltdowns released radioactive fission products into the atmosphere. The atmospheric release from the crippled Fukushima NPP started on March 12, 2011 with a maximum release phase from March 14 to 17. The radioactivity released was dominated by volatile fission products including isotopes of the noble gases xenon (Xe-133) and krypton (Kr-85); iodine (I-131,I-132); cesium (Cs-134,Cs-136,Cs-137); and tellurium (Te-132). The non-volatile radionuclides such as isotopes of strontium and plutonium are believed to have remained largely inside the reactor, although there is evidence of plutonium release into the environment. Global air monitoring across the northern hemisphere was increased following the first reports of atmospheric releases. According to the source term, declared by the Nuclear and Industrial Safety Agency (NISA) of Japan), approximately 160 PBq (1 PBq (Peta Becquerel = 10^15 Bq)) of I-131 and 15 PBq of Cs-137 (or 770 PBq "iodine-131 equivalent"), were released into the atmosphere. The 770 PBq figure is about 15% of the Chernobyl release of 5200 PBq of "iodine-131 equivalent". For the assessment of contamination after the accident and to track the transport time of the contaminated air mass released from the Fukushima NPP across the globe, several model calculations were performed by various research groups. All model calculations suggested long-range transport of radionuclides from the damaged Fukushima NPP towards the North American Continent to Europe and to Central Asia. As a result, an elevated level of Fukushima radionuclides were detected in air, rain, milk, and vegetation samples across the northern hemisphere. Although the releases from the Fukushima NPP were pronounced, due to significant dilution of the radioactivity in the atmosphere as it was transported across the globe, the concentrations of radionuclides measured outside Japan were extremely low. The activities of I-131, Cs-134, and Cs-137 in air were estimated to have diluted by a factor of 105 to 108 during trans-Pacific transport. This paper will present a compilation of the radionuclide concentrations measured across the northern hemisphere by various national and international monitoring networks. It will focus on the most prevalent cesium and iodine isotopes, but other secondary isotopes will be discussed. Spatial and Temporal patterns and differences will be contrasted. The effects from this global radionuclide dispersal are reported and discussed. The activity ratios of ^131I/^137Cs and ^134Cs/^137Cs measured at several locations are evaluated to gain an insight into the fuel burn-up, the inventory of radionuclides in the reactor and thus on the isotopic signature of the accident. It is important to note that all of the radiation levels detected across the northern hemisphere have been very low and are well below any level of public and environmental concern.

The JASMIN Cloud: specialised and hybrid to meet the needs of the Environmental Sciences Community

NASA Astrophysics Data System (ADS)

Kershaw, Philip; Lawrence, Bryan; Churchill, Jonathan; Pritchard, Matt

2014-05-01

Cloud computing provides enormous opportunities for the research community. The large public cloud providers provide near-limitless scaling capability. However, adapting Cloud to scientific workloads is not without its problems. The commodity nature of the public cloud infrastructure can be at odds with the specialist requirements of the research community. Issues such as trust, ownership of data, WAN bandwidth and costing models make additional barriers to more widespread adoption. Alongside the application of public cloud for scientific applications, a number of private cloud initiatives are underway in the research community of which the JASMIN Cloud is one example. Here, cloud service models are being effectively super-imposed over more established services such as data centres, compute cluster facilities and Grids. These have the potential to deliver the specialist infrastructure needed for the science community coupled with the benefits of a Cloud service model. The JASMIN facility based at the Rutherford Appleton Laboratory was established in 2012 to support the data analysis requirements of the climate and Earth Observation community. In its first year of operation, the 5PB of available storage capacity was filled and the hosted compute capability used extensively. JASMIN has modelled the concept of a centralised large-volume data analysis facility. Key characteristics have enabled success: peta-scale fast disk connected via low latency networks to compute resources and the use of virtualisation for effective management of the resources for a range of users. A second phase is now underway funded through NERC's (Natural Environment Research Council) Big Data initiative. This will see significant expansion to the resources available with a doubling of disk-based storage to 12PB and an increase of compute capacity by a factor of ten to over 3000 processing cores. This expansion is accompanied by a broadening in the scope for JASMIN, as a service available to the entire UK environmental science community. Experience with the first phase demonstrated the range of user needs. A trade-off is needed between access privileges to resources, flexibility of use and security. This has influenced the form and types of service under development for the new phase. JASMIN will deploy a specialised private cloud organised into "Managed" and "Unmanaged" components. In the Managed Cloud, users have direct access to the storage and compute resources for optimal performance but for reasons of security, via a more restrictive PaaS (Platform-as-a-Service) interface. The Unmanaged Cloud is deployed in an isolated part of the network but co-located with the rest of the infrastructure. This enables greater liberty to tenants - full IaaS (Infrastructure-as-a-Service) capability to provision customised infrastructure - whilst at the same time protecting more sensitive parts of the system from direct access using these elevated privileges. The private cloud will be augmented with cloud-bursting capability so that it can exploit the resources available from public clouds, making it effectively a hybrid solution. A single interface will overlay the functionality of both the private cloud and external interfaces to public cloud providers giving users the flexibility to migrate resources between infrastructures as requirements dictate.

SAR Agriculture Rice Production Estimation (SARPE)

NASA Astrophysics Data System (ADS)

Raimadoya, M.

2013-12-01

The study of SAR Agriculture Rice Production Estimation (SARPE) was held in Indonesia on 2012, as part of Asia-Rice Crop Estimation & Monitoring (Asia-RiCE), which is a component for the GEO Global Agricultural Monitoring (GEOGLAM) initiative. The study was expected to give a breakthrough result, by using radar technology and paradigm shift of the standard production estimation system from list frame to area frame approach. This initial product estimation system is expected to be refined (fine tuning) in 2013, by participating as part of Technical Demonstration Site (Phase -1A) of Asia-RICE. The implementation period of this initial study was from the date of March 12 to December 10, 2012. The implementation of the study was done by following the approach of the BIMAS-21 framework, which has been developed since 2008. The results of this study can be briefly divided into two major components, namely: Rice-field Baseline Mapping (PESBAK - Peta Sawah Baku) and Crop Growth Monitoring. Rice-fields were derived from the mapping results of the Ministry of Agriculture (Kemtan), and validated through Student Extension Campaign of the Faculty of Agriculture, Bogor Agricultural University (IPB). While for the crop growth, it was derived from the results of image analysis process. The analysis was done, either on radar/Radarsat-2 (medium resolution) or optical/ MODIS (low resolution), based on the Planting Calendar (KATAM) of Kemtan. In this case, the planting season II/2012-2013 of rice production centers in West Java Province (Karawang, Subang and Indramayu counties). The selection of crop season and county were entirely dependent on the quality of the available PESBAK and procurement process of radar imagery. The PESBAK is still in the form of block instead of fields, so it can not be directly utilized in this study. Efforts to improve the PESBAK can not be optimal because the provided satellite image (ECW format) is not the original one. While the procurement process of SAR imageries, determine the target planting season to be linked. In this case the radar image only acquired two time series: the date of 26/10/2012 (stripmap) and 10/31/2012 (scanSAR) for series-1, and the date of 19/11/2012 (stripmap) and 11/24/2012 ( scanSAR) for series-2. The end result of this study is a model of crop growth status at the village, district and county level compared to KATAM. The County of Subang was used as a pilot exercise, and then was replicated into the two other counties (Karawang and Indramayu). Status of plant growth is divided into five phases: fallow wet, young vegetation, old vegetation, generative (pre-harvest), and dry fallow. The process of plant growth status was started with the determination of the majority in each rice field as a benchmark. This was followed by the creation of status recapitulation at the village, district, and ultimately at the county level. The county results were then compared with KATAM. Further replication to the rest of the other counties in the West Java Province, can only be done after the related PESBAK was improved in accordance to the area base standard requirement.

Current Sheets in Pulsar Magnetospheres and Winds: Particle Acceleration and Pulsed Gamma Ray Emission

NASA Astrophysics Data System (ADS)

Arons, Jonathan

The research proposed addresses understanding of the origin of non-thermal energy in the Universe, a subject beginning with the discovery of Cosmic Rays and continues, including the study of relativistic compact objects - neutron stars and black holes. Observed Rotation Powered Pulsars (RPPs) have rotational energy loss implying they have TeraGauss magnetic fields and electric potentials as large as 40 PetaVolts. The rotational energy lost is reprocessed into particles which manifest themselves in high energy gamma ray photon emission (GeV to TeV). Observations of pulsars from the FERMI Gamma Ray Observatory, launched into orbit in 2008, have revealed 130 of these stars (and still counting), thus demonstrating the presence of efficient cosmic accelerators within the strongly magnetized regions surrounding the rotating neutron stars. Understanding the physics of these and other Cosmic Accelerators is a major goal of astrophysical research. A new model for particle acceleration in the current sheets separating the closed and open field line regions of pulsars' magnetospheres, and separating regions of opposite magnetization in the relativistic winds emerging from those magnetopsheres, will be developed. The currents established in recent global models of the magnetosphere will be used as input to a magnetic field aligned acceleration model that takes account of the current carrying particles' inertia, generalizing models of the terrestrial aurora to the relativistic regime. The results will be applied to the spectacular new results from the FERMI gamma ray observatory on gamma ray pulsars, to probe the physics of the generation of the relativistic wind that carries rotational energy away from the compact stars, illuminating the whole problem of how compact objects can energize their surroundings. The work to be performed if this proposal is funded involves extending and developing concepts from plasma physics on dissipation of magnetic energy in thin sheets of electric current that separate regions of differing magnetization into the domain of highly relativistic magnetic fields - those with energy density large compared to the rest mass energy of the charged particles - the plasma - caught in that field. The investigators will create theoretical and computational models of the magnetic dissipation - a form of viscous flow in the thin sheets of electric current that form in the magnetized regions around the rotating stars - using Particle in-Cell plasma simulations. These simulations use a large computer to solve the equations of motion of many charged particles - millions to billions in the research that will be pursued - to unravel the dissipation of those fields and the acceleration of beams of particles in the thin sheets. The results will be incorporated into macroscopic MHD models of the magnetic structures around the stars which determine the location and strength of the current sheets, so as to model and analyze the pulsed gamma ray emission seen from hundreds of Rotation Powered Pulsars. The computational models will be assisted by ``pencil and paper'' theoretical modeling designed to motivate and interpret the computer simulations, and connect them to the observations.

ogs6 - a new concept for porous-fractured media simulations

NASA Astrophysics Data System (ADS)

Naumov, Dmitri; Bilke, Lars; Fischer, Thomas; Rink, Karsten; Wang, Wenqing; Watanabe, Norihiro; Kolditz, Olaf

2015-04-01

OpenGeoSys (OGS) is a scientific open-source initiative for numerical simulation of thermo-hydro-mechanical/chemical (THMC) processes in porous and fractured media, continuously developed since the mid-eighties. The basic concept is to provide a flexible numerical framework for solving coupled multi-field problems. OGS is targeting mainly on applications in environmental geoscience, e.g. in the fields of contaminant hydrology, water resources management, waste deposits, or geothermal energy systems, but it has also been successfully applied to new topics in energy storage recently. OGS is actively participating several international benchmarking initiatives, e.g. DECOVALEX (waste management), CO2BENCH (CO2 storage and sequestration), SeSBENCH (reactive transport processes) and HM-Intercomp (coupled hydrosystems). Despite the broad applicability of OGS in geo-, hydro- and energy-sciences, several shortcomings became obvious concerning the computational efficiency as well as the code structure became too sophisticated for further efficient development. OGS-5 was designed for object-oriented FEM applications. However, in many multi-field problems a certain flexibility of tailored numerical schemes is essential. Therefore, a new concept was designed to overcome existing bottlenecks. The paradigms for ogs6 are: - Flexibility of numerical schemes (FEM#FVM#FDM), - Computational efficiency (PetaScale ready), - Developer- and user-friendly. ogs6 has a module-oriented architecture based on thematic libraries (e.g. MeshLib, NumLib) on the large scale and uses object-oriented approach for the small scale interfaces. Usage of a linear algebra library (Eigen3) for the mathematical operations together with the ISO C++11 standard increases the expressiveness of the code and makes it more developer-friendly. The new C++ standard also makes the template meta-programming technique code used for compile-time optimizations more compact. We have transitioned the main code development to the GitHub code hosting system (https://github.com/ufz/ogs). The very flexible revision control system Git in combination with issue tracking, developer feedback and the code review options improve the code quality and the development process in general. The continuous testing procedure of the benchmarks as it was established for OGS-5 is maintained. Additionally unit testing, which is automatically triggered by any code changes, is executed by two continuous integration frameworks (Jenkins CI, Travis CI) which build and test the code on different operating systems (Windows, Linux, Mac OS), in multiple configurations and with different compilers (GCC, Clang, Visual Studio). To improve the testing possibilities further, XML based file input formats are introduced helping with automatic validation of the user contributed benchmarks. The first ogs6 prototype version 6.0.1 has been implemented for solving generic elliptic problems. Next steps are envisaged to transient, non-linear and coupled problems. Literature: [1] Kolditz O, Shao H, Wang W, Bauer S (eds) (2014): Thermo-Hydro-Mechanical-Chemical Processes in Fractured Porous Media: Modelling and Benchmarking - Closed Form Solutions. In: Terrestrial Environmental Sciences, Vol. 1, Springer, Heidelberg, ISBN 978-3-319-11893-2, 315pp. http://www.springer.com/earth+sciences+and+geography/geology/book/978-3-319-11893-2 [2] Naumov D (2015): Computational Fluid Dynamics in Unconsolidated Sediments: Model Generation and Discrete Flow Simulations, PhD thesis, Technische Universität Dresden.

T-REX: Thomson-Radiated Extreme X-rays Moving X-Ray Science into the ''Nuclear'' Applications Space with Thompson Scattered Photons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barty, C P; Hartemann, F V

2004-09-21

The scattering of laser photons from relativistic electrons (Thomson scattering) has been demonstrated to be a viable method for the production of ultrashort-duration pulses of tunable radiation in the 10-keV to 100-keV range. Photons in this range are capable of exciting or ionizing even the most tightly bound of atomic electrons. A wide variety of atomistic scale applications are possible. For example, Thomson x-ray sources have been constructed at LLNL (PLEIADES) and LBL as picosecond, stroboscopic probes of atomic-scale dynamics and at Vanderbilt University as element-specific tools for medical radiography and radiology. While these sources have demonstrated an attractive abilitymore » to simultaneously probe on an atomic spatial and temporal scale, they do not necessarily exploit the full potential of the Thomson scattering process to produce high-brightness, high-energy photons. In this white paper, we suggest that the peak brightness of Thomson sources can scale as fast as the 4th power of electron beam energy and that production via Thomson scattering of quasi-monochromatic, tunable radiation in the ''nuclear-range'' between 100-keV and several MeV is potentially a much more attractive application space for this process. Traditional sources in this regime are inherently ultra-broadband and decline rapidly in brightness as a function of photon energy. The output from dedicated, national-laboratory-scale, synchrotron facilities, e.g. APS, SPring8, ESRF etc., declines by more than 10 orders from 100 keV to 1 MeV. At 1 MeV, we conservatively estimate that Thomson-source, peak brightness can exceed that of APS (the best machine in the DOE complex) by more than 15 orders of magnitude. In much the same way that tunable lasers revolutionized atomic spectroscopy, this ''Peta-step'' advance in tunable, narrow-bandwidth, capability should enable entirely new fields of study and new, programmatically-interesting, applications such as: micrometer-spatial-resolution, MeV, flash radiography of dense, energetic systems (NIF, JASPER), precision, photo-nuclear absorption spectroscopy (DNT, PAT), non-destructive, resonant nuclear fluorescent imaging of special nuclear materials (NAI, DHS), dynamic, micro-crack failure analysis (aerospace industry, SSP) etc. Concepts are presented for new Thomson-Radiated Extreme X-ray (T-REX) sources at LLNL. These leverage LLNL's world-leading expertise in high-intensity lasers, high average power lasers, diffractive optics, Thomson-based x-ray source development, and advanced photoguns to produce tunable, quasi-monochromatic radiation from 50-keV to several MeV. Above {approx}100 keV, T-REX would be unique in the world with respect to BOTH peak x-ray brilliance AND average x-ray brilliance. This capability would naturally compliment the x-ray capability of large-scale, synchrotron facilities currently within the DoE complex by significantly extending the x-ray energy range over which, tunable, high-brightness applications could be pursued. It would do so at a small fraction of the cost of the purely, accelerator-based facilities. It is anticipated that T-REX could provide new opportunities for interaction of LLNL with the DoE Office of Science, DARPA, DHS etc. and would place LLNL clearly at the forefront of laser-based, x-ray generation world-wide.« less

The source and distribution of thermogenic dissolved organic matter in the ocean

NASA Astrophysics Data System (ADS)

Dittmar, T.; Suryaputra, I. G. N. A.; Paeng, J.

2009-04-01

Thermogenic organic matter (ThOM) is abundant in the environment. ThOM is produced at elevated temperature and pressure in deep sediments and earth's crust, and it is also a residue of fossil fuel and biomass burning ("black carbon"). Because of its refractory character, it accumulates in soils and sediments and, therefore, may sequester carbon from active cycles. It was hypothesized that a significant component of marine dissolved organic matter (DOM) might be thermogenic. Here we present a detailed data set on the distribution of thermogenic DOM in major water masses of the deep and surface ocean. In addition, several potential sources of thermogenic DOM to the ocean were investigated: active seeps of brine fluids in the deep Gulf of Mexico, rivers, estuaries and submarine groundwaters. Studies on deep-sea hydrothermal vents and aerosol deposition are ongoing. All DOM samples were isolated from seawater via solid phase extraction (SPE-DOM). ThOM was quantified in the extracts as benzene-polycarboxylic acids (BPCAs) after nitric acid oxidation via high-performance liquid chromatography and diode array detection (HPLC-DAD). BPCAs are produced exclusively from fused ring systems and are therefore unambiguous molecular tracers for ThOM. In addition to BPCA determination, the molecular composition and structure of ThOM was characterized in detail via ultrahigh resolution mass spectrometry (FT-ICR-MS). All marine and river DOM samples yielded significant amounts of BPCAs. The cold seep system in the deep Gulf of Mexico, but also black water rivers (like the Suwannee River) were particularly rich in ThOM. Up to 10% of total dissolved organic carbon was thermogenic in both systems. The most abundant BPCA was benzene-pentacarboxylic acid (B5CA). The molecular composition of BPCAs and the FT-ICR-MS data indicate a relatively small number (5-8) of fused aromatic rings per molecule. Overall, the molecular BPCA patterns were very similar independent of the source of ThOM. Petroleum-derived ThOM in the deep Gulf of Mexico had very similar structures than fused ring systems in asphaltenes, but also ThOM in the rivers and groundwaters was similar. First data on aerosols, on the other had, show a clear difference between particulate and dissolved samples. ThOM from aerosols and most soils was characterized by an abundance of benzene-hexacarboxylic acid (B6CA), different from thermogenic DOM. Dissolution processes may cause partial breakdown of larger fused ring systems and thus cause similar structural units in all DOM samples. In the deep ocean, the distribution of thermogenic DOM was relatively homogeneous throughout the water column. The concentration of carbon that resides in thermogenic polycyclic aromatic hydrocarbon varied between 610 and 800 nM (1.5-2% of total dissolved organic carbon). The total amount of thermogenic DOM in the deep ocean is approx. one Peta mole carbon globally. The relatively homogenous distribution of thermogenic DOM in the abyssal ocean indicates that thermogenic DOM behaves virtually inert in the abyssal environment. One of the most striking features is that the oldest water masses, which are not enriched in industrial products (such as the Freon CFC-12) showed highest concentrations of thermogenic DOM. The younger water masses such as Antarctic bottom and intermediate waters are not particularly enriched in thermogenic DOM. This distribution suggests a preindustrial origin of ThOM in the deep ocean. Rivers and deep-sea seep systems were both identified as potential sources of ThOM to the deep ocean. Radiocarbon dating on BPCAs will provide further evidence for the origin of BC in the deep ocean.

Fast ignition realization experiment with high-contrast kilo-joule peta-watt LFEX laser and strong external magnetic field

NASA Astrophysics Data System (ADS)

Fujioka, Shinsuke; Arikawa, Yasunobu; Kojima, Sadaoki; Johzaki, Tomoyuki; Nagatomo, Hideo; Sawada, Hiroshi; Lee, Seung Ho; Shiroto, Takashi; Ohnishi, Naofumi; Morace, Alessio; Vaisseau, Xavier; Sakata, Shohei; Abe, Yuki; Matsuo, Kazuki; Farley Law, King Fai; Tosaki, Shota; Yogo, Akifumi; Shigemori, Keisuke; Hironaka, Yoichiro; Zhang, Zhe; Sunahara, Atsushi; Ozaki, Tetsuo; Sakagami, Hitoshi; Mima, Kunioki; Fujimoto, Yasushi; Yamanoi, Kohei; Norimatsu, Takayoshi; Tokita, Shigeki; Nakata, Yoshiki; Kawanaka, Junji; Jitsuno, Takahisa; Miyanaga, Noriaki; Nakai, Mitsuo; Nishimura, Hiroaki; Shiraga, Hiroyuki; Kondo, Kotaro; Bailly-Grandvaux, Mathieu; Bellei, Claudio; Santos, João Jorge; Azechi, Hiroshi

2016-05-01

A petawatt laser for fast ignition experiments (LFEX) laser system [N. Miyanaga et al., J. Phys. IV France 133, 81 (2006)], which is currently capable of delivering 2 kJ in a 1.5 ps pulse using 4 laser beams, has been constructed beside the GEKKO-XII laser facility for demonstrating efficient fast heating of a dense plasma up to the ignition temperature under the auspices of the Fast Ignition Realization EXperiment (FIREX) project [H. Azechi et al., Nucl. Fusion 49, 104024 (2009)]. In the FIREX experiment, a cone is attached to a spherical target containing a fuel to prevent a corona plasma from entering the path of the intense heating LFEX laser beams. The LFEX laser beams are focused at the tip of the cone to generate a relativistic electron beam (REB), which heats a dense fuel core generated by compression of a spherical deuterized plastic target induced by the GEKKO-XII laser beams. Recent studies indicate that the current heating efficiency is only 0.4%, and three requirements to achieve higher efficiency of the fast ignition (FI) scheme with the current GEKKO and LFEX systems have been identified: (i) reduction of the high energy tail of the REB; (ii) formation of a fuel core with high areal density using a limited number (twelve) of GEKKO-XII laser beams as well as a limited energy (4 kJ of 0.53-μm light in a 1.3 ns pulse); (iii) guiding and focusing of the REB to the fuel core. Laser-plasma interactions in a long-scale plasma generate electrons that are too energetic to efficiently heat the fuel core. Three actions were taken to meet the first requirement. First, the intensity contrast of the foot pulses to the main pulses of the LFEX was improved to >109. Second, a 5.5-mm-long cone was introduced to reduce pre-heating of the inner cone wall caused by illumination of the unconverted 1.053-μm light of implosion beam (GEKKO-XII). Third, the outside of the cone wall was coated with a 40-μm plastic layer to protect it from the pressure caused by imploding plasma. Following the above improvements, conversion of 13% of the LFEX laser energy to a low energy portion of the REB, whose slope temperature is 0.7 MeV, which is close to the ponderomotive scaling value, was achieved. To meet the second requirement, the compression of a solid spherical ball with a diameter of 200-μm to form a dense core with an areal density of ˜0.07 g/cm2 was induced by a laser-driven spherically converging shock wave. Converging shock compression is more hydrodynamically stable compared to shell implosion, while a hot spot cannot be generated with a solid ball target. Solid ball compression is preferable also for compressing an external magnetic field to collimate the REB to the fuel core, due to the relatively small magnetic Reynolds number of the shock compressed region. To meet the third requirement, we have generated a strong kilo-tesla magnetic field using a laser-driven capacitor-coil target. The strength and time history of the magnetic field were characterized with proton deflectometry and a B-dot probe. Guidance of the REB using a 0.6-kT field in a planar geometry has been demonstrated at the LULI 2000 laser facility. In a realistic FI scenario, a magnetic mirror is formed between the REB generation point and the fuel core. The effects of the strong magnetic field on not only REB transport but also plasma compression were studied using numerical simulations. According to the transport calculations, the heating efficiency can be improved from 0.4% to 4% by the GEKKO and LFEX laser system by meeting the three requirements described above. This efficiency is scalable to 10% of the heating efficiency by increasing the areal density of the fuel core.

OPENING REMARKS: SciDAC: Scientific Discovery through Advanced Computing

NASA Astrophysics Data System (ADS)

Strayer, Michael

2005-01-01

Good morning. Welcome to SciDAC 2005 and San Francisco. SciDAC is all about computational science and scientific discovery. In a large sense, computational science characterizes SciDAC and its intent is change. It transforms both our approach and our understanding of science. It opens new doors and crosses traditional boundaries while seeking discovery. In terms of twentieth century methodologies, computational science may be said to be transformational. There are a number of examples to this point. First are the sciences that encompass climate modeling. The application of computational science has in essence created the field of climate modeling. This community is now international in scope and has provided precision results that are challenging our understanding of our environment. A second example is that of lattice quantum chromodynamics. Lattice QCD, while adding precision and insight to our fundamental understanding of strong interaction dynamics, has transformed our approach to particle and nuclear science. The individual investigator approach has evolved to teams of scientists from different disciplines working side-by-side towards a common goal. SciDAC is also undergoing a transformation. This meeting is a prime example. Last year it was a small programmatic meeting tracking progress in SciDAC. This year, we have a major computational science meeting with a variety of disciplines and enabling technologies represented. SciDAC 2005 should position itself as a new corner stone for Computational Science and its impact on science. As we look to the immediate future, FY2006 will bring a new cycle to SciDAC. Most of the program elements of SciDAC will be re-competed in FY2006. The re-competition will involve new instruments for computational science, new approaches for collaboration, as well as new disciplines. There will be new opportunities for virtual experiments in carbon sequestration, fusion, and nuclear power and nuclear waste, as well as collaborations with industry and virtual prototyping. New instruments of collaboration will include institutes and centers while summer schools, workshops and outreach will invite new talent and expertise. Computational science adds new dimensions to science and its practice. Disciplines of fusion, accelerator science, and combustion are poised to blur the boundaries between pure and applied science. As we open the door into FY2006 we shall see a landscape of new scientific challenges: in biology, chemistry, materials, and astrophysics to name a few. The enabling technologies of SciDAC have been transformational as drivers of change. Planning for major new software systems assumes a base line employing Common Component Architectures and this has become a household word for new software projects. While grid algorithms and mesh refinement software have transformed applications software, data management and visualization have transformed our understanding of science from data. The Gordon Bell prize now seems to be dominated by computational science and solvers developed by TOPS ISIC. The priorities of the Office of Science in the Department of Energy are clear. The 20 year facilities plan is driven by new science. High performance computing is placed amongst the two highest priorities. Moore's law says that by the end of the next cycle of SciDAC we shall have peta-flop computers. The challenges of petascale computing are enormous. These and the associated computational science are the highest priorities for computing within the Office of Science. Our effort in Leadership Class computing is just a first step towards this goal. Clearly, computational science at this scale will face enormous challenges and possibilities. Performance evaluation and prediction will be critical to unraveling the needed software technologies. We must not lose sight of our overarching goal—that of scientific discovery. Science does not stand still and the landscape of science discovery and computing holds immense promise. In this environment, I believe it is necessary to institute a system of science based performance metrics to help quantify our progress towards science goals and scientific computing. As a final comment I would like to reaffirm that the shifting landscapes of science will force changes to our computational sciences, and leave you with the quote from Richard Hamming, 'The purpose of computing is insight, not numbers'.

Fast ignition realization experiment with high-contrast kilo-joule peta-watt LFEX laser and strong external magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fujioka, Shinsuke, E-mail: sfujioka@ile.osaka-u.ac.jp; Arikawa, Yasunobu; Kojima, Sadaoki

A petawatt laser for fast ignition experiments (LFEX) laser system [N. Miyanaga et al., J. Phys. IV France 133, 81 (2006)], which is currently capable of delivering 2 kJ in a 1.5 ps pulse using 4 laser beams, has been constructed beside the GEKKO-XII laser facility for demonstrating efficient fast heating of a dense plasma up to the ignition temperature under the auspices of the Fast Ignition Realization EXperiment (FIREX) project [H. Azechi et al., Nucl. Fusion 49, 104024 (2009)]. In the FIREX experiment, a cone is attached to a spherical target containing a fuel to prevent a corona plasma frommore » entering the path of the intense heating LFEX laser beams. The LFEX laser beams are focused at the tip of the cone to generate a relativistic electron beam (REB), which heats a dense fuel core generated by compression of a spherical deuterized plastic target induced by the GEKKO-XII laser beams. Recent studies indicate that the current heating efficiency is only 0.4%, and three requirements to achieve higher efficiency of the fast ignition (FI) scheme with the current GEKKO and LFEX systems have been identified: (i) reduction of the high energy tail of the REB; (ii) formation of a fuel core with high areal density using a limited number (twelve) of GEKKO-XII laser beams as well as a limited energy (4 kJ of 0.53-μm light in a 1.3 ns pulse); (iii) guiding and focusing of the REB to the fuel core. Laser–plasma interactions in a long-scale plasma generate electrons that are too energetic to efficiently heat the fuel core. Three actions were taken to meet the first requirement. First, the intensity contrast of the foot pulses to the main pulses of the LFEX was improved to >10{sup 9}. Second, a 5.5-mm-long cone was introduced to reduce pre-heating of the inner cone wall caused by illumination of the unconverted 1.053-μm light of implosion beam (GEKKO-XII). Third, the outside of the cone wall was coated with a 40-μm plastic layer to protect it from the pressure caused by imploding plasma. Following the above improvements, conversion of 13% of the LFEX laser energy to a low energy portion of the REB, whose slope temperature is 0.7 MeV, which is close to the ponderomotive scaling value, was achieved. To meet the second requirement, the compression of a solid spherical ball with a diameter of 200-μm to form a dense core with an areal density of ∼0.07 g/cm{sup 2} was induced by a laser-driven spherically converging shock wave. Converging shock compression is more hydrodynamically stable compared to shell implosion, while a hot spot cannot be generated with a solid ball target. Solid ball compression is preferable also for compressing an external magnetic field to collimate the REB to the fuel core, due to the relatively small magnetic Reynolds number of the shock compressed region. To meet the third requirement, we have generated a strong kilo-tesla magnetic field using a laser-driven capacitor-coil target. The strength and time history of the magnetic field were characterized with proton deflectometry and a B-dot probe. Guidance of the REB using a 0.6-kT field in a planar geometry has been demonstrated at the LULI 2000 laser facility. In a realistic FI scenario, a magnetic mirror is formed between the REB generation point and the fuel core. The effects of the strong magnetic field on not only REB transport but also plasma compression were studied using numerical simulations. According to the transport calculations, the heating efficiency can be improved from 0.4% to 4% by the GEKKO and LFEX laser system by meeting the three requirements described above. This efficiency is scalable to 10% of the heating efficiency by increasing the areal density of the fuel core.« less

Ownership of Information

NASA Astrophysics Data System (ADS)

Moore, John W.

2000-02-01

As teachers of chemistry, we deal with information, knowledge, and, if we are fortunate, even wisdom. An important part of what we do involves giving students access to information and devising better ways to help them assimilate it. Beyond that, we can help them gain knowledge and understanding. Ultimately we hope that the knowledge they gain will help them to make wise choices about their own and society's collective futures. We often view ourselves as altruistic providers of information, but of course our students do pay tuition fees and thereby at least part of our salaries. In that sense we can think of ourselves as involved in an information industry. We provide what has come to be called intellectual property in return for a salary from a school, college, or university that in turn has collected fees from those who value that intellectual property. Those of us who write books or create multimedia materials are even more closely allied with the information industry. Computers and the Internet have produced a quantum jump in the ease of dissemination, reception, and reproduction of large quantities of information. That has stimulated reexamination of conventional thinking about intellectual property, making copyrights, patents, and trademarks a red-hot area for lawyers. Insofar as we teachers are disseminators of intellectual property, we are going to be affected by the changes that will certainly happen in the laws, customs, and ethics that apply to ownership of information and of the means by which it is exchanged among members of our society. In other words, we need to pay attention to the current ferment regarding intellectual property, doing our best to ensure that the decisions made do not prevent us from teaching in the best ways we know. Available options, all of which have vocal proponents, range from complete freedom of copying and disseminating information through a level of control in which essentially every bit or byte delivered carries with it a fee and a set of restrictions on its use. For example, in the area of Web- delivered courses, we might simply upload materials to the Web for anyone to view, or we might charge for (and restrict viewers to a single use of) chunks of information the size of a textbook section or example problem. The former is roughly analogous to presenting a series of public lectures for no fee, the latter to having a turnstile at the entrance to the lecture hall and requiring that no notes be taken out of the room. You and I may not have been thinking in these ways, but others have. Whether we like it or not, what they do will affect us. There is considerable pressure, both from without and within, for universities to recognize and capitalize on the fact that they are purveyors of intellectual property. We are being urged to get onto the bandwagon of the "celestial jukebox". On the Web of the future, individuals will have access to great digital warehouses (not libraries, which have a less commercial connotation) packed with peta- or exabytes of information. Quoting from an article by Anne Eisenberg in The New York Times, December 9, 1999, "The idea is that consumers of the future will pay a few dollars or cents - or even a fraction of a cent - to watch an episode of 'I Love Lucy,' listen to an aria by Bryn Terfel or view a missed Chemistry 101 lecture, deliverable on the spot to home or office." I am personally repelled by the thought that chemistry course materials might be restricted to the degree already provided in "shrinkwrap" and "clickwrap" licenses - those agreements you enter into when you tear the plastic off the disks or CD for a new software program or click to download software from the Internet. (One such license required that the software could not be used to disparage its publisher, and another required prior consent before anyone could publish a review of the software.) These restrictions apply only if you decide to purchase or download the software, but if the only access to information is via the Web, such restrictions could result in a major infringement of rights - one that we might not even realize existed until it was too late. Complete freedom for anyone to disseminate copies of anything also has drawbacks. Charles C. Mann, writing in The Atlantic Monthly in September 1998, described the chaos that resulted when the French Revolution abolished all restrictions on copying text. Serious books, which were inherently more difficult to produce and which would be expected to be available in print for years, were supplanted by gossipy, libelous pamphlets whose lifetimes were so short that nobody could gain by copying them. The result was that serious books went out of print and intellectual discourse was severely limited. In these heady times, all of us should vigilantly monitor how proposed changes in copyright, patent, and other laws might affect chemical education. Clearly a system that is intermediate between the extremes just described is preferable to either of them. In next month's editorial I will describe what such a system might involve. I will also provide my thoughts about how this Journal can participate most effectively in helping teachers find and use intellectual property that will help students learn.

NTP Toxicology and Carcinogenesis Studies of 2,2-Bis(Bromomethyl)-1,3-Propanediol (FR-1138(R)) (CAS No. 3296-90-0) in F344 Rats and B6C3F1 Mice (Feed Studies).

PubMed

1996-05-01

2,2-Bis(bromomethyl)-1,3-propanediol is used as a fire retardant in unsaturated polyester resins, in molded products, and in rigid polyurethane foam. 2,2-Bis(bromomethyl)-1,3-propanediol was chosen for study because it is a widely used flame retardant and little toxicity and carcinogenicity data were available. Groups of male and female F344/N rats and B6C3F1 mice were exposed to technical grade 2,2-bis(bromomethyl)-1,3-propanediol (78.6% pure) in feed for 13 weeks or 2 years. Genetic toxicology studies were conducted in Salmonella typhimurium, cultured Chinese hamster ovary cells, mouse bone marrow, and mouse peripheral blood. 13-WEEK STUDY IN RATS: Groups of 10 male and 10 female rats were fed diets containing 0, 1,250, 2,500, 5,000, 10,000, or 20,000 ppm 2,2-bis(bromomethyl)- 1,3-propanediol for 13 weeks. These levels corresponded to approximately 100, 200, 400, 800, or 1,700 mg 2,2-bis(bromomethyl)-1,3-propanediol/kg body weight (males) and 100, 200, 400, 800, or 1,600 mg/kg (females). No rats died during the studies. The final mean body weights and weight gains of 5,000, 10,000, and 20,000 ppm males and females were significantly lower than those of the controls. Feed consumption by exposed animals was lower than that by controls at week 1, but was generally similar to or slightly higher than that by controls at week 13. No chemical-related clinical findings were observed. Chemical-related differences in clinical pathology parameters included increased urine volumes accompanied by decreased urine specific gravity and minimally increased protein excretion in 10,000 and 20,000 ppm males. In females, urine parameters were less affected than males. Water deprivation tests demonstrated that male and female rats were able to adequately concentrate their urine in response to decreased water intake. Serum protein and albumin concentrations in female rats exposed to 2,500 ppm and higher were slightly lower than those of the controls. Renal papillary degeneration was present in 5,000 and 10,000 ppm males, and in 20,000 ppm males and females. Hyperplasia of the urinary bladder was present in 20,000 ppm males. 13-WEEK STUDY IN MICE: Groups of 10 male and 10 female mice were fed diets containing 0, 625, 1,250, 2,500, 5,000, or 10,000 ppm 2,2-bis(bromomethyl)-1,3-propanediol for 13 weeks. These levels corresponded to approximately 100, 200, 500, 1,300, or 3,000 mg 2,2-bis(bromomethyl)-1,3-propanediol/kg body weight (males) and 140, 300, 600, 1,200, or 2,900 mg/kg (females). One control female, two males and one female receiving 625 ppm, one female receiving 1,250 ppm, one female receiving 2,500 ppm, one female receiving 5,000 ppm, and three males receiving 10,000 ppm died during the study. The final mean body weights and body weight gains of males and females receiving 1,250, 2,500, 5,000, or 10,000 ppm and of females receiving 625 ppm were significantly lower than those of the controls. Feed consumption by exposed mice was generally higher than that by controls throughout the study. Clinical findings included abnormal posture and hypoactivity in 10,000 ppm male and female mice. Blood urea nitrogen concentrations of 5,000 ppm females and 10,000 ppm males and females were greater than those of controls. Also, urine specific gravity was lower in 10,000 ppm females. Differences in organ weights generally followed those in body weights. Papillary necrosis, renal tubule regeneration, and fibrosis were observed in the kidneys of 2,500 and 5,000 ppm males and 10,000 ppm males and females. Urinary bladder hyperplasia was observed in 5,000 and 10,000 ppm males and females. 2-YEAR STUDY IN RATS: Groups of 60 male and 60 female rats received 2,500, 5,000, or 10,000 ppm 2,2-bis(bromomethyl)- 1,3-propanediol in feed for 104 to 105 weeks. Groups of 70 males and 60 females received 0 ppm 2,2-bis(bromomethyl)-1,3-propanediol in feed for 104 to 105 weeks. A stop-exposure group of 70 male rats received 20,000 ppm 2,2-bis(bromomethyl)-1,3-propanediol in feed for 3 months, after which animals received undosed feed for the remainder of the 2-year styear study. Average daily doses of 2,2-bis(bromomethyl)-1,3-propanediol were 100, 200, or 430 mg/kg body weight for males and 115, 230, or 460 mg/kg for females. Stop-exposure males received an average daily dose of 800 mg/kg. Ten animals from the 0 ppm male group and the 20,000 ppm stop-exposure group were evaluated at 3 months; nine or 10 control animals and five to nine animals from each of the continuous-exposure groups were evaluated at 15 months. Survival, Body Weights, Feed Consumption, and Clinical Findings: Survival of 5,000 and 10,000 ppm continuous-exposure study males and females and 20,000 ppm stop-exposure males was significantly lower than that of the controls. Mean body weights of exposed male and female rats receiving 10,000 ppm and stop-exposure males receiving 20,000 ppm were lower than those of the controls throughout most of the study. In the continuous-exposure study, feed consumption by exposed rats was generally similar to that by controls throughout the study. In 20,000 ppm stop-exposure males, the feed consumption was lower than that by controls. Clinical findings included skin and/or subcutaneous masses on the face, tail, and the ventral and dorsal surfaces of exposed rats. Pathology Findings: In the 2-year continuous and stop-exposure studies in male rats, exposure to 2,2-bis(bromomethyl)-1,3-propanediol was associated with neoplastic effects in the skin, mammary gland, Zymbal's gland, oral cavity, esophagus, forestomach, small and large intestines, mesothelium, urinary bladder, lung, thyroid gland, hematopoietic system, and seminal vesicle. Nonneoplastic effects in the kidney, lung, thyroid gland, seminal vesicle, pancreas, urinary bladder, and forestomach were also observed. In females, 2-year exposure to 2,2-bis(bromomethyl)-1,3-propanediol was associated with neoplastic effects in the oral cavity, esophagus, mammary gland, and thyroid gland. Nonneoplastic effects in the kidney were also observed. These findings are outlined in the two summary tables. 2-YEAR STUDY IN MICE: Groups of 60 male and 60 female mice received 0, 312, 625, or 1,250 ppm 2,2-bis(bromomethyl)-1,3-propanediol in feed for 104 to 105 weeks. Average daily doses of 2,2-bis(bromomethyl)-1,3-propanediol were 35, 70, or 140 mg/kg (males) and 40, 80, or 170 mg/kg (females). Eight to 10 animals from each group were evaluated at 15 months. Survival, Body Weights, Feed Consumption, and Clinical Findings: Survival of 1,250 ppm males and females was significantly lower than that of the controls. Mean body weights of exposed male and female mice were similar to controls throughout the study. Final mean body weights were also generally similar to those of controls. Feed consumption by exposed male and female mice was similar to that by controls. Clinical findings included tissue masses involving the eye in exposed mice. Pathology Findings: Exposure of male mice to 2,2-bis(bromomethyl)-1,3-propanediol for 2 years was associated with neoplastic effects in the harderian gland, lung, and kidney. Exposure of female mice to 2,2-bis(bromomethyl)-1,3-propanediol was associated with increased incidences of neoplasms of the harderian gland, lung, and skin. Nonneoplastic effects in the lung were also observed in exposed females. These findings are outlined in the two summary tables. GENETIC TOXICOLOGY: 2,2-Bis(bromomethyl)-1,3-propanediol was mutagenic in Salmonella typhimurium strain TA100 when tested in the presence of induced 30% hamster liver S9; all other strain/activation combinations gave negative results. In cultured Chinese hamster ovary cells, 2,2-bis(bromomethyl)-1,3-propanediol induced chromosomal aberrations only in the presence of S9; no induction of sister chromatid exchanges was observed in cultured Chinese hamster ovary cells after treatment with 2,2-bis(bromomethyl)-1,3-propanediol, with or without S9. In vivo, 2,2-bis(bromomethyl)-1,3-propanediol induced significant increases in the frequencies of micronucleated erythrocytes in male and female mice. Significant increases in micronuclei were observed in peripheral blood samples from male and female mice exposed to 2,2-bis(bromomethyl)-1,3-propanediol for 13 weeks via dosed feed. Results of a bone marrow micronucleus test in male mice, where 2,2-bis(bromomethyl)-1,3-propanediol was administered by gavage, were considered to be equivocal due to inconsistent results obtained in two trials. An additional bone marrow micronucleus test was performed with male and female mice and 2,2-bis(bromomethyl)-1,3-propanediol was administered as a single intraperitoneal injection; results of this test were positive in females and negative in males. CONCLUSIONS: Under the conditions of these 2-year feed studies, there was clear evidence of carcinogenic activity of 2,2-bis-(bromomethyl)-1,3-propanediol (FR-1138) in male F344/N rats based on increased incidences of neoplasms of the skin, subcutaneous tissue, mammary gland, Zymbal's gland, oral cavity, esophagus, forestomach, small and large intestines, mesothelium, urinary bladder, lung, thyroid gland, and seminal vesicle, and the increased incidence of mononuclear cell leukemia. There was clear evidence of carcinogenic activity of 2,2-bis(bromomethyl)-1,3-propanediol in female F344/N rats based on increased incidences of neoplasms of the oral cavity, esophagus, mammary gland, and thyroid gland. There was clear evidence of carcinogenic activity of 2,2-bis(bromomethyl)-1,3-propanediol in male B6C3F1 mice based on increased incidences of neoplasms of the harderian gland, lung, and kidney. There was clear evidence of carcinogenic activity of 2,2-bis(bromomethyl)-1,3-propanediol in female B6C3F1 mice based on increased incidences of neoplasms of the harderian gland, lung, and subcutaneous tissue. Slight increases in the incidences of neoplasms of the pancreas and kidney in male rats; forestomach in male mice; and forestomach, mammary gland, and circulatory system in female mice may have also been related to treatment. Exposure of male and female rats to 2,2-bis(bromomethyl)-1,3-propanediol was associated with alveolar/bronchiolar hyperplasia in the lung (males only); focal atrophy, papillary degeneration, transitional epithelial hyperplasia (pelvis), and papillary epithelial hyperplasia in the kidney; follicular cell hyperplasia in the thyroid gland (males only); hyperplasia in the seminal vesicle and pancreas (males only); mucosal hyperplasia in the forestomach (males only); and urinary bladder hyperplasia (males only). Exposure of mice to 2,2-bis(bromomethyl)-1,3-propanediol was associated with hyperplasia of the alveolar epithelium in females. Synonyms: 2,2-Bis(2-bromomethyl)-1,3-propanediol; 1,3-dibromo-2,2-dihydroxymethylpropane; 1,3-dibromo-2,2-dimethylolpropane; 2,2-dibromomethyl-1,3-propanediol; dibromopentaerythritol; dibromoneopentyl glycol; pentaerythritol dibromide; pentaerythritol dibromohydrin

Preface: Introductory Remarks: Linear Scaling Methods

NASA Astrophysics Data System (ADS)

Bowler, D. R.; Fattebert, J.-L.; Gillan, M. J.; Haynes, P. D.; Skylaris, C.-K.

2008-07-01

It has been just over twenty years since the publication of the seminal paper on molecular dynamics with ab initio methods by Car and Parrinello [1], and the contribution of density functional theory (DFT) and the related techniques to physics, chemistry, materials science, earth science and biochemistry has been huge. Nevertheless, significant improvements are still being made to the performance of these standard techniques; recent work suggests that speed improvements of one or even two orders of magnitude are possible [2]. One of the areas where major progress has long been expected is in O(N), or linear scaling, DFT, in which the computer effort is proportional to the number of atoms. Linear scaling DFT methods have been in development for over ten years [3] but we are now in an exciting period where more and more research groups are working on these methods. Naturally there is a strong and continuing effort to improve the efficiency of the methods and to make them more robust. But there is also a growing ambition to apply them to challenging real-life problems. This special issue contains papers submitted following the CECAM Workshop 'Linear-scaling ab initio calculations: applications and future directions', held in Lyon from 3-6 September 2007. A noteworthy feature of the workshop is that it included a significant number of presentations involving real applications of O(N) methods, as well as work to extend O(N) methods into areas of greater accuracy (correlated wavefunction methods, quantum Monte Carlo, TDDFT) and large scale computer architectures. As well as explicitly linear scaling methods, the conference included presentations on techniques designed to accelerate and improve the efficiency of standard (that is non-linear-scaling) methods; this highlights the important question of crossover—that is, at what size of system does it become more efficient to use a linear-scaling method? As well as fundamental algorithmic questions, this brings up implementation questions relating to parallelization (particularly with multi-core processors starting to dominate the market) and inherent scaling and basis sets (in both normal and linear scaling codes). For now, the answer seems to lie between 100-1,000 atoms, though this depends on the type of simulation used among other factors. Basis sets are still a problematic question in the area of electronic structure calculations. The linear scaling community has largely split into two camps: those using relatively small basis sets based on local atomic-like functions (where systematic convergence to the full basis set limit is hard to achieve); and those that use necessarily larger basis sets which allow convergence systematically and therefore are the localised equivalent of plane waves. Related to basis sets is the study of Wannier functions, on which some linear scaling methods are based and which give a good point of contact with traditional techniques; they are particularly interesting for modelling unoccupied states with linear scaling methods. There are, of course, as many approaches to linear scaling solution for the density matrix as there are groups in the area, though there are various broad areas: McWeeny-based methods, fragment-based methods, recursion methods, and combinations of these. While many ideas have been in development for several years, there are still improvements emerging, as shown by the rich variety of the talks below. Applications using O(N) DFT methods are now starting to emerge, though they are still clearly not trivial. Once systems to be simulated cross the 10,000 atom barrier, only linear scaling methods can be applied, even with the most efficient standard techniques. One of the most challenging problems remaining, now that ab initio methods can be applied to large systems, is the long timescale problem. Although much of the work presented was concerned with improving the performance of the codes, and applying them to scientificallyimportant problems, there was another important theme: extending functionality. The search for greater accuracy has given an implementation of density functional designed to model van der Waals interactions accurately as well as local correlation, TDDFT and QMC and GW methods which, while not explicitly O(N), take advantage of localisation. All speakers at the workshop were invited to contribute to this issue, but not all were able to do this. Hence it is useful to give a complete list of the talks presented, with the names of the sessions; however, many talks fell within more than one area. This is an exciting time for linear scaling methods, which are already starting to contribute significantly to important scientific problems. Applications to nanostructures and biomolecules A DFT study on the structural stability of Ge 3D nanostructures on Si(001) using CONQUEST Tsuyoshi Miyazaki, D R Bowler, M J Gillan, T Otsuka and T Ohno Large scale electronic structure calculation theory and several applications Takeo Fujiwara and Takeo Hoshi ONETEP:Linear-scaling DFT with plane waves Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, Mike C Payne Maximally-localised Wannier functions as building blocks for large-scale electronic structure calculations Arash A Mostofi and Nicola Marzari A linear scaling three dimensional fragment method for ab initio calculations Lin-Wang Wang, Zhengji Zhao, Juan Meza Peta-scalable reactive Molecular dynamics simulation of mechanochemical processes Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, Fuyuki Shimojo and Priya Vashishta Recent developments and applications of the real-space multigrid (RMG) method Jerzy Bernholc, M Hodak, W Lu, and F Ribeiro Energy minimisation functionals and algorithms CONQUEST: A linear scaling DFT Code David R Bowler, Tsuyoshi Miyazaki, Antonio Torralba, Veronika Brazdova, Milica Todorovic, Takao Otsuka and Mike Gillan Kernel optimisation and the physical significance of optimised local orbitals in the ONETEP code Peter Haynes, Chris-Kriton Skylaris, Arash Mostofi and Mike Payne A miscellaneous overview of SIESTA algorithms Jose M Soler Wavelets as a basis set for electronic structure calculations and electrostatic problems Stefan Goedecker Wavelets as a basis set for linear scaling electronic structure calculationsMark Rayson O(N) Krylov subspace method for large-scale ab initio electronic structure calculations Taisuke Ozaki Linear scaling calculations with the divide-and-conquer approach and with non-orthogonal localized orbitals Weitao Yang Toward efficient wavefunction based linear scaling energy minimization Valery Weber Accurate O(N) first-principles DFT calculations using finite differences and confined orbitals Jean-Luc Fattebert Linear-scaling methods in dynamics simulations or beyond DFT and ground state properties An O(N) time-domain algorithm for TDDFT Guan Hua Chen Local correlation theory and electronic delocalization Joseph Subotnik Ab initio molecular dynamics with linear scaling: foundations and applications Eiji Tsuchida Towards a linear scaling Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics Thomas Kühne, Michele Ceriotti, Matthias Krack and Michele Parrinello Partial linear scaling for quantum Monte Carlo calculations on condensed matter Mike Gillan Exact embedding of local defects in crystals using maximally localized Wannier functions Eric Cancès Faster GW calculations in larger model structures using ultralocalized nonorthogonal Wannier functions Paolo Umari Other approaches for linear-scaling, including methods formetals Partition-of-unity finite element method for large, accurate electronic-structure calculations of metals John E Pask and Natarajan Sukumar Semiclassical approach to density functional theory Kieron Burke Ab initio transport calculations in defected carbon nanotubes using O(N) techniques Blanca Biel, F J Garcia-Vidal, A Rubio and F Flores Large-scale calculations with the tight-binding (screened) KKR method Rudolf Zeller Acknowledgments We gratefully acknowledge funding for the workshop from the UK CCP9 network, CECAM and the ESF through the PsiK network. DRB, PDH and CKS are funded by the Royal Society. References [1] Car R and Parrinello M 1985 Phys. Rev. Lett. 55 2471 [2] Kühne T D, Krack M, Mohamed F R and Parrinello M 2007 Phys. Rev. Lett. 98 066401 [3] Goedecker S 1999 Rev. Mod. Phys. 71 1085

Opening Remarks: SciDAC 2007

NASA Astrophysics Data System (ADS)

Strayer, Michael

2007-09-01

Good morning. Welcome to Boston, the home of the Red Sox, Celtics and Bruins, baked beans, tea parties, Robert Parker, and SciDAC 2007. A year ago I stood before you to share the legacy of the first SciDAC program and identify the challenges that we must address on the road to petascale computing—a road E E Cummins described as `. . . never traveled, gladly beyond any experience.' Today, I want to explore the preparations for the rapidly approaching extreme scale (X-scale) generation. These preparations are the first step propelling us along the road of burgeoning scientific discovery enabled by the application of X- scale computing. We look to petascale computing and beyond to open up a world of discovery that cuts across scientific fields and leads us to a greater understanding of not only our world, but our universe. As part of the President's America Competitiveness Initiative, the ASCR Office has been preparing a ten year vision for computing. As part of this planning the LBNL together with ORNL and ANL hosted three town hall meetings on Simulation and Modeling at the Exascale for Energy, Ecological Sustainability and Global Security (E3). The proposed E3 initiative is organized around four programmatic themes: Engaging our top scientists, engineers, computer scientists and applied mathematicians; investing in pioneering large-scale science; developing scalable analysis algorithms, and storage architectures to accelerate discovery; and accelerating the build-out and future development of the DOE open computing facilities. It is clear that we have only just started down the path to extreme scale computing. Plan to attend Thursday's session on the out-briefing and discussion of these meetings. The road to the petascale has been at best rocky. In FY07, the continuing resolution provided 12% less money for Advanced Scientific Computing than either the President, the Senate, or the House. As a consequence, many of you had to absorb a no cost extension for your SciDAC work. I am pleased that the President's FY08 budget restores the funding for SciDAC. Quoting from Advanced Scientific Computing Research description in the House Energy and Water Development Appropriations Bill for FY08, "Perhaps no other area of research at the Department is so critical to sustaining U.S. leadership in science and technology, revolutionizing the way science is done and improving research productivity." As a society we need to revolutionize our approaches to energy, environmental and global security challenges. As we go forward along the road to the X-scale generation, the use of computation will continue to be a critical tool along with theory and experiment in understanding the behavior of the fundamental components of nature as well as for fundamental discovery and exploration of the behavior of complex systems. The foundation to overcome these societal challenges will build from the experiences and knowledge gained as you, members of our SciDAC research teams, work together to attack problems at the tera- and peta- scale. If SciDAC is viewed as an experiment for revolutionizing scientific methodology, then a strategic goal of ASCR program must be to broaden the intellectual base prepared to address the challenges of the new X-scale generation of computing. We must focus our computational science experiences gained over the past five years on the opportunities introduced with extreme scale computing. Our facilities are on a path to provide the resources needed to undertake the first part of our journey. Using the newly upgraded 119 teraflop Cray XT system at the Leadership Computing Facility, SciDAC research teams have in three days performed a 100-year study of the time evolution of the atmospheric CO2 concentration originating from the land surface. The simulation of the El Nino/Southern Oscillation which was part of this study has been characterized as `the most impressive new result in ten years' gained new insight into the behavior of superheated ionic gas in the ITER reactor as a result of an AORSA run on 22,500 processors that achieved over 87 trillion calculations per second (87 teraflops) which is 74% of the system's theoretical peak. Tomorrow, Argonne and IBM will announce that the first IBM Blue Gene/P, a 100 teraflop system, will be shipped to the Argonne Leadership Computing Facility later this fiscal year. By the end of FY2007 ASCR high performance and leadership computing resources will include the 114 teraflop IBM Blue Gene/P; a 102 teraflop Cray XT4 at NERSC and a 119 teraflop Cray XT system at Oak Ridge. Before ringing in the New Year, Oak Ridge will upgrade to 250 teraflops with the replacement of the dual core processors with quad core processors and Argonne will upgrade to between 250-500 teraflops, and next year, a petascale Cray Baker system is scheduled for delivery at Oak Ridge. The multidisciplinary teams in our SciDAC Centers for Enabling Technologies and our SciDAC Institutes must continue to work with our Scientific Application teams to overcome the barriers that prevent effective use of these new systems. These challenges include: the need for new algorithms as well as operating system and runtime software and tools which scale to parallel systems composed of hundreds of thousands processors; program development environments and tools which scale effectively and provide ease of use for developers and scientific end users; and visualization and data management systems that support moving, storing, analyzing, manipulating and visualizing multi-petabytes of scientific data and objects. The SciDAC Centers, located primarily at our DOE national laboratories will take the lead in ensuring that critical computer science and applied mathematics issues are addressed in a timely and comprehensive fashion and to address issues associated with research software lifecycle. In contrast, the SciDAC Institutes, which are university-led centers of excellence, will have more flexibility to pursue new research topics through a range of research collaborations. The Institutes will also work to broaden the intellectual and researcher base—conducting short courses and summer schools to take advantage of new high performance computing capabilities. The SciDAC Outreach Center at Lawrence Berkeley National Laboratory complements the outreach efforts of the SciDAC Institutes. The Outreach Center is our clearinghouse for SciDAC activities and resources and will communicate with the high performance computing community in part to understand their needs for workshops, summer schools and institutes. SciDAC is not ASCR's only effort to broaden the computational science community needed to meet the challenges of the new X-scale generation. I hope that you were able to attend the Computational Science Graduate Fellowship poster session last night. ASCR developed the fellowship in 1991 to meet the nation's growing need for scientists and technology professionals with advanced computer skills. CSGF, now jointly funded between ASCR and NNSA, is more than a traditional academic fellowship. It has provided more than 200 of the best and brightest graduate students with guidance, support and community in preparing them as computational scientists. Today CSGF alumni are bringing their diverse top-level skills and knowledge to research teams at DOE laboratories and in industries such as Proctor and Gamble, Lockheed Martin and Intel. At universities they are working to train the next generation of computational scientists. To build on this success, we intend to develop a wholly new Early Career Principal Investigator's (ECPI) program. Our objective is to stimulate academic research in scientific areas within ASCR's purview especially among faculty in early stages of their academic careers. Last February, we lost Ken Kennedy, one of the leading lights of our community. As we move forward into the extreme computing generation, his vision and insight will be greatly missed. In memorial to Ken Kennedy, we shall designate the ECPI grants to beginning faculty in Computer Science as the Ken Kennedy Fellowship. Watch the ASCR website for more information about ECPI and other early career programs in the computational sciences. We look to you, our scientists, researchers, and visionaries to take X-scale computing and use it to explode scientific discovery in your fields. We at SciDAC will work to ensure that this tool is the sharpest and most precise and efficient instrument to carve away the unknown and reveal the most exciting secrets and stimulating scientific discoveries of our time. The partnership between research and computing is the marriage that will spur greater discovery, and as Spencer said to Susan in Robert Parker's novel, `Sudden Mischief', `We stick together long enough, and we may get as smart as hell'. Michael Strayer

PREFACE Turbulent Mixing and Beyond

NASA Astrophysics Data System (ADS)

Abarzhi, Snezhana I.; Gauthier, Serge; Niemela, Joseph J.

2010-12-01

The goals of the International Conference 'Turbulent Mixing and Beyond', TMB-2009, are to expose the generic problem of non-equilibrium turbulent processes to a broad scientific community, to promote the development of new ideas in tackling the fundamental aspects of the problem, to assist in the application of novel approaches in a broad range of phenomena, where the turbulent processes occur, and to have a potential impact on technology. The Conference provides the opportunity to bring together researchers from different areas, which include but are not limited to fluid dynamics, plasmas, high energy density physics, astrophysics, material science, combustion, atmospheric and Earth sciences, nonlinear and statistical physics, applied mathematics, probability and statistics, data processing and computations, optics and telecommunications, and to have their attention focused on the long-standing formidable task of non-equilibrium processes. Non-equilibrium turbulent processes play a key role in a broad variety of phenomena spanning astrophysical to atomistic scales and high or low energy density regimes. Inertial confinement and magnetic fusion, light-matter interaction and non-equilibrium heat transfer, strong shocks and explosions, material transformation under high strain rate, supernovae and accretion disks, stellar non-Boussinesq and magneto-convection, planetary interiors and mantle-lithosphere tectonics, premixed and non-premixed combustion, non-canonical wall-bounded flows, hypersonic and supersonic boundary layers, dynamics of atmosphere and oceanography, are just a few examples. A grip on non-equilibrium turbulent processes is crucial for cutting-edge technology such as laser micro-machining, nano-electronics, free-space optical telecommunications, and for industrial applications in the areas of aeronautics and aerodynamics. Non-equilibrium turbulent processes are anisotropic, non-local, multi-scale and multi-phase, and often are driven by shocks or acceleration. Their scaling, spectral and invariant properties differ substantially from those of classical Kolmogorov turbulence. At atomistic and meso-scales, the non-equilibrium dynamics depart dramatically from a standard scenario given by the Gibbs statistic ensemble average and quasi-static Boltzmann equation. The singular aspect and the similarity of the non-equilibrium dynamics at macroscopic scales are interplayed with the fundamental properties of the Euler and compressible Navier-Stokes equations and with the problem sensitivity to the boundary conditions at discontinuities. The state-of-the-art numerical simulations of multi-phase flows suggest new methods for predictive modeling of the multi-scale non-equilibrium dynamics in fluids and plasmas, up to peta-scale level, for error estimate and uncertainty quantification, as well as for novel data assimilation techniques. The Second International Conference and Advanced School 'Turbulent Mixing and Beyond', TMB-2009, was held on 27 July-7 August 2009 at the Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy. This was a highly informative and exciting meeting, and it strengthened and reaffirmed the success of TMB-2007. TMB-2009 brought together over 180 participants from five continents, ranging from students to members of National Academies of Sciences and Engineering and including researchers at experienced and early stages of their carriers from leading scientific institutions in academia, national laboratories, corporations and industry, from developed and developing countries. The success of TMB-2009 came from the successful work of all the participants, who were responsible professionals caring for the quality of their research and sharing their scientific vision. The level of presentations was high; about 170 presentations included over 60 invited lectures and 15 tutorials (4500 minutes of talks in total), about 40 posters and two Round Tables. TMB-2009 covered 17 different topics, maintaining the scope and the interdisciplinary character of the meeting while keeping the focus on a fundamental scientific problem of non-equilibrium processes and on the Conference objectives. The abstracts of the 194 accepted presentations of more than 400 authors were published in the Book of Abstracts of the Second International Conference and Advanced School 'Turbulent Mixing and Beyond', 27 July-7 August 2009 , Copyright © 2009, the Abdus Salam International Centre for Theoretical Physics, Trieste, Italy (ISBN 92095003-41-1). This Topical Issue consists of 70 articles accepted for publication in the Conference Proceedings and represents a substantial part of the Conference contributions. The articles are in a broad variety of TMB-2009 themes and are sorted alphabetically by the last name of the first author within each of the following topics: Canonical turbulence and turbulent mixing: invariant, scaling, spectral properties, scalar transports, convection; Wall-bounded flows: structure and fundamentals, non-canonical turbulent boundary layers, including unsteady and transitional flows, supersonic and hypersonic flows, shock-boundary layer interactions; Non-equilibrium processes: unsteady, multiphase and shock-driven turbulent flows, anisotropic non-local dynamics, connection of continuous description at macro-scales to kinetic processes at atomistic scales; Interfacial dynamics: instabilities of Rayleigh-Taylor, Kelvin-Helmholtz, Richtmyer-Meshkov, Landau-Darrieus, Saffman-Taylor High energy density physics: inertial confinement and heavy-ion fusion, Z-pinches, light-matter and laser-plasma interactions, non-equilibrium heat transfer; Material science: material transformation under high strain rates, equation of state, impact dynamics, mixing at nano- and micro-scales; Astrophysics: supernovae, interstellar medium, star formation, stellar interiors, early Universe, cosmic-microwave background, accretion disks; Magneto-hydrodynamics: magnetic fusion and magnetically confined plasmas, magneto-convection, magneto-rotational instability, dynamo; Canonical plasmas: coupled plasmas, anomalous resistance, ionosphere; Physics of atmosphere: environmental fluid dynamics, weather forecasting, turbulent flows in stratified media and atmosphere, non-Boussinesq convection; Geophysics and Earth science: mantle-lithosphere tectonics, oceanography, turbulent convection under rotation, planetary interiors; Combustion: dynamics of flames and fires, deflagration-to-detonation transition, blast waves and explosions, flows with chemical reactions, flows in jet engines; Mathematical aspects of non-equilibrium dynamics: vortex dynamics, singularities, discontinuities, asymptotic dynamics, weak solutions, well- and ill-posedness, continuous transports out of thermodynamic equilibrium; Stochastic processes and probabilistic description: long-tail distributions and anomalous diffusion, data assimilation and processing methodologies, error estimate and uncertainty quantification, statistically unsteady processes; Advanced numerical simulations: continuous DNS/LES/RANS, molecular dynamics, Monte-Carlo, predictive modeling, validation and verification of numerical models; Experimental diagnostics: model experiments in high energy density and low energy density regimes, plasma diagnostics, fluid flow visualizations and control, opto-fluidics, novel optical methods, holography, advanced technologies. TMB-2009 was organized by the following members of the Organizing Committee: Snezhana I Abarzhi (chairperson, Chicago, USA) Malcolm J Andrews (Los Alamos National Laboratory, USA) Sergei I Anisimov (Landau Institute for Theoretical Physics, Russia) Hiroshi Azechi (Institute of Laser Engineering, Osaka, Japan) Serge Gauthier (Commissariat à l'Energie Atomique, France) Christopher J Keane (Lawrence Livermore National Laboratory, USA) Robert Rosner (Argonne National Laboratory, USA) Katepalli R Sreenivasan (International Centre for Theoretical Physics, Italy) Alexander L Velikovich (Naval Research Laboratory, USA) and the Local Organizing Committee at the International Centre for Theoretical Physics, Italy Joseph J Niemela Katepalli R Sreenivasan with the assistance of Suzie Radosic (administrator and assistant, ICTP) Daniil Ilyin (web-master, University of Chicago Laboratory Schools, Chicago, USA) The Conference and the School were sponsored by several Agencies and Institutions in the USA, Europe and Japan. The Organizing Committee of TMB-2009 gratefully acknowledges the support of International Centre for Theoretical Physics (ICTP), Italy National Science Foundation (NSF), USA Programs: Plasma Physics; Astronomy and Astrophysics; Computational Mathematics; Applied Mathematics; Fluid Dynamics; Combustion, Fire and Plasma Systems; Cyber-Physical Systems; Computer and Network Systems Air Force Office of Scientific Research (AFOSR), US Programs: Hypersonics and Turbulence; Flow Control and Aeroelasticity European Office of Aerospace Research and Development (EOARD) of the AFOSR, UK Programs: Aeronautical Sciences Department of Energy (DOE), USA, DOE Office of Science US Department of Energy Lawrence Livermore National Laboratory (LLNL), USA Programs: National Ignition Facility; Fusion Energy US Department of Energy Los Alamos National Laboratory (LANL), USA US Department of Energy Argonne National Laboratory (ANL), USA Commissariat à l'Energie Atomique (CEA), France Institute for Laser Engineering (ILE), Japan The University of Chicago, USA ASC Alliance Center for Astrophysical Thermonuclear Flashes, USA Photron (Europe) Ltd, UK and thank them for making this event possible. We express our gratitude for the help with the Conference Program to the members of the Scientific Advisory Committee: S I Abarzhi (University of Chicago, USA) Y Aglitskiy (Science Applications International Corporation, USA) H Azechi (Institute for Laser Engineering, Osaka, Japan) M J Andrews (Los Alamos National Laboratory, USA) S I Anisimov (Landau Institute for Theoretical Physics, Russia) E Bodenschatz (Max Plank Institute for Dynamics and Self-Organization, Germany) F Cattaneo (University of Chicago, USA) P Cvitanović (Georgia Institute of Technology, USA) S Cowley (Imperial College, UK) S Dalziel (DAMTP, University of Cambridge, UK) W S Don (Brown University, USA) R Ecke (Los Alamos National Laboratory, USA) H J Fernando (Arizona State University, USA) I Foster (University of Chicago, USA) S Gauthier (Commissariat à l'Energie Atomique, France) G A Glatzmaier (University of California at Santa Cruz, USA) J Glimm (State University of New York at Stony Brook, USA) W A Goddard III (California Institute of Technology, USA) J Jimenez (Universidad Politecnica de Madrid, Spain) L P Kadanoff (The University of Chicago, USA) D Q Lamb (The University of Chicago, USA) D P Lathrop (University of Maryland, USA) S Lebedev (Imperial College, UK) P Manneville (École Polytechnique, France) D I Meiron (California Institute of Technology, USA) P Moin (Stanford University, USA) A Nepomnyashchy (Technion, Israel) J Niemela (International Center for Theoretical Physics, Italy) K Nishihara (Institute for Laser Engineering, Osaka, Japan) S S Orlov (Stanford University, USA) S A Orszag (Yale University, USA) E Ott (University of Maryland, USA) N Peters (RWTH Aachen University, Germany) S B Pope (Cornell, USA) A Pouquet (University Corporation for Atmospheric Research, USA) B A Remington (Lawrence Livermore National Laboratory, USA) R Rosner (Argonne National Laboratory and University of Chicago, USA) A J Schmitt (Naval Research Laboratory, USA) C -W Shu (Brown University, USA) K R Sreenivasan (International Centre for Theoretical Physics, Italy) E Tadmor (University of Maryland, USA) Y C F Thio (US Department of Energy) A L Velikovich (Naval Research Laboratory, USA) V Yakhot (Boston University, USA) P K Yeung (Georgia Institute of Technology, USA) F A Williams (University of California at San Diego, USA) E Zweibel (University of Wisconsin, USA). We deeply appreciate the work of the Selection Committee for applications for the Advanced School: S Gauthier (Commissariat à l'Energie Atomique, France) C J Keane (Lawrence Livermore National Laboratory, USA) J Niemela (International Center for Theoretical Physics, Italy) S S Orlov (Stanford University, USA) A L Velikovich (Naval Research Laboratory, USA) and thank the members of the Committee for the award 'Turbulent Mixing and Beyond for Youth': S I Abarzhi (University of Chicago, USA) M J Andrews (Los Alamos National Laboratory, USA) P Cvitanović (Georgia Institute of Technology, USA) S Gauthier (Commissariat à l'Energie Atomique, France) C J Keane (Lawrence Livermore National Laboratory, USA) S Lebedev (Imperial College, UK) J Niemela (International Center for Theoretical Physics, Italy) S S Orlov (Stanford University, USA) A Pouquet (University Corporation for Atmospheric Research, USA) K R Sreenivasan (International Centre for Theoretical Physics, Italy) A L Velikovich (Naval Research Laboratory, USA) We would like to thank all the authors and the referees for their contributions to this Topical Issue and for offering their expertise, time and effort. The readers are cordially invited to take a look at this Topical Issue for information on the frontiers of theoretical, numerical and experimental research, and state-of-the-art technology. The Organizing Committee hopes the TMB Conference will serve to advance the state-of-the-art in understanding of fundamental physical properties of non-equilibrium turbulent processes and will have an impact on predictive modeling capabilities, physical description and, ultimately, control of these complex processes. Welcome to the Topical Issue 'Turbulent Mixing and Beyond', TMB-2009.

INTRODUCTION Outline of Round Tables Outline of Round Tables

NASA Astrophysics Data System (ADS)

Abarzhi, Snezhana I.; Sreenivasan, Katepalli R.

2010-12-01

The Second International Conference and Advanced School 'Turbulent Mixing and Beyond', TMB-2009, was held at the Abdus Salam International Centre for Theoretical Physics, (ICTP), Trieste, Italy on 27 July-7 August 2009. TMB-2009 united over 180 participants ranging from students to members of the National Academies of Sciences and Engineering, and including researchers at experienced and early stages of their carriers from leading scientific institutions in academia, national laboratories, corporations and industry worldwide. Responding to the community's inquiry and reaffirming the practices established at TMB-2007, two Round Tables were organized for the participants of TMB-2009 on 30 July 2009 and 6 August 2009 in the Oppenheimer Room at the Centre. The goals of the Round Tables were to encourage the information exchange among the members of the interdisciplinary and international TMB community, promote discussions regarding the state-of-the-art in TMB-related scientific areas, identify directions for frontier research, and articulate recommendations for future developments. This article is a summary of the collective work of the Round Table participants (listed alphabetically below by their last names), whose contributions form its substance and, as such, are greatly appreciated. Abarzhi, Snezhana I (University of Chicago, USA) Andrews, Malcolm (Los Alamos National Laboratory, USA) Belotserkovskii, Oleg (Institute for Computer Aided Design of the Russian Academy of Sciences, Russia) Bershadskii, Alexander (ICAR, Israel) Brandenburg, Axel (Nordita, Denmark) Chumakov, Sergei (Stanford University, USA) Desai, Tara (University of Milano-Bicocca, Italy) Galperin, Boris (University of South Florida, USA) Gauthier, Serge (Commissariat à l'Energie Atomique, France) Gekelman, Walter (University of California at Los Angeles, USA) Gibson, Carl (University of California at San Diego, USA) Goddard III, William A (California Institute of Technology, USA) Grinstein, Fernando (Los Alamos National Laboratory, USA) Gupta, Anupam (Indian Institute of Science, India) Hazak, Giora (Negev Nuclear Research Center, Israel) Jayakumar, J S (Bhabha Atomic Research Centre, India) Kaneda, Yukio (Nagoya University, Japan) Klimenko, Alexander Y (University of Queensland, Australia) Krommes, John A (Princeton University, USA) Lvov, Victor (Weizmann Institute of Science, Israel) Meshram, Mayoordhwaj (Rashtrasant Tukadoji Maharaj Nagpur University, India) Minnini, Pablo (University of Buenos Aires, Argentina) Mukund, Vasudevan (Jawaharlal Nehru Centre for Advanced Scientific Research, India) Nadiga, Balu (Los Alamos National Laboratory, USA) Nepomnyaschy, Alexander (Technion, Israel) Niemela, Joseph J (International Centre for Theoretical Physics, Trieste, Italy) Nishihara, Katsunobu (Institute for Laser Engineering, Osaka University, Japan) Orlov, Sergei S (Stanford University and InPhase Technologies, USA) Petrosyan, Arakel (Space Research Institute of the Russian Academy of Sciences, Russia) Pouquet, Annick (National Center for Atmospheric Research, USA) Procaccia, Itamar (Weizmann Institute of Science, Israel) Pudritz, Ralph E (McMaster University, Canada) Pullin, Dale (California Institute of Technology, USA) Sreenivasan, Katepalli R (International Centre for Theoretical Physics, Trieste, Italy) Sukoriansky, Semion (Ben-Gurion University of the Negev, Israel) Thornber, B (Cranfield University, UK) van Duin, Adri (Pennsylvania State University, USA) Velikovich, Alexander (Naval Research Laboratory, USA) Williams, Robin (Atomic Weapons Establishment, UK) Youngs, David L (Atomic Weapons Establishment, UK) Zweibel, Ellen (University of Wisconsin-Madison, USA) Based of suggestions of the TMB invited speakers, lecturers and Scientific Advisory Committee members, a number of key issues were selected for in-depth discussion at the Round Tables. Specifically, participants of the Round Tables considered similarities and differences between "canonical" and "non-canonical" turbulent processes, identified problems which are most appealing to a broad international and interdisciplinary TMB community, focused on selecting quantitative criteria for the estimation of the quality and information capacity of experimental and numerical data sets, and outlined the needs and requirements for the TMB cyber-infrastructure. Upon intense discussions, participants of the Round Table agreed that it is still unclear if Kolmogorov turbulence is an observable physical phenomenon. Even for canonical (e.g. local, isotropic and homogeneous) turbulent flows the corrections to Kolmogorov theory are essential to incorporate. Several definitions of canonical turbulence were considered. It was noted that in a vast variety of realistic problems (under high and low energy density conditions from microscopic to astrophysical scales) the flow conditions depart from the assumptions of Kolmogorov theory. It is uncertain whether these distinctions can be completely accounted for with some higher-order corrections to Kolmogorov theory, whether such corrections are "continuous" or "singular", and whether their quantitative influence on the values of observables in a given parameter regime is small. It was stressed that in experiments on canonical turbulence the conditions of isotropy, locality and homogeneity are hard to achieve. Numerical simulations can open exciting avenues for accurate studies of fundamental theoretical issues provided their accuracy and dynamic range, requiring computations of peta-scale and higher levels, are satisfactory. Participants of the Round Table stressed that realistic turbulent processes depart from classical scenarios. They are characterized by sharp gradients of pressure and density, and may be subject to spatially varying and time-dependent acceleration, rotation and shocks, and are often influenced by diffusion of species, heat release and changes in chemical composition. Their sensitivity to details and transient character of the dynamics impose constraints on the accuracy and spatio-temporal resolution of the measurements of the flow quantities as well as on the data acquisition rate. It was emphasized that theoretical, experimental and numerical descriptions of non-equilibrium turbulent processes require innovative approaches, going well beyond classical statistically steady considerations. TMB-related problems, from atomistic to astrophysical scales, under high and low energy density conditions, have in common a set of outstanding scientific issues. Their solution has the potential to provide paradigm-shifting advances in a variety of disciplines in science, technology and mathematics. The participants discussed at length a set of characteristic problems that would be deep enough and specific enough to represent a variety of TMB themes. As the most appealing to the broad TMB community, the following problems were selected: hydrodynamic instabilities in plasmas, fluids and materials, including interfacial instabilities of Kelvin-Helmholtz, Rayleigh-Taylor, Richtmyer-Meshkov, Landau-Darrieus, and magneto-rotational types; interactions of eddies and structures with waves and the relationship between discrete and continuous spectra, especially for astrophysical and geophysical flows and atmosphere; dynamics of plasmas and magneto-hydrodynamics under high and low energy density conditions; connection of kinetic processes to dynamics of continuous media under non-equilibrium conditions from atomistic to macro scales beyond the limits of the quasistatic Boltzmann equation with an emphasis on reactive flows and material science; Lagrangian versus Eulerian descriptions, including flow-particle interactions and environmental problems; unsteady flows and multi-phase flows in aeronautics and aerodynamics, including non-canonical boundary layers, hypersonic and supersonic flows, and shock-turbulence interaction; mathematical aspects, including modeling of statistically unsteady processes and understanding structure of solutions for partial differential equations with discontinuities. Given the broad scope of these problems the necessity to focus on the quality of research and to maintain the information flux in the TMB community was emphasized. The connection between experiments and simulations was discussed as well, and the discussion included consideration of qualitative differences between experimental and numerical data sets. Experimental data are more informative about physical processes, whereas simulations sample from a model requiring validation. At the same time, simulations can track all the predetermined field quantities, while experiments can only measure some. The participants noted that experiments and simulations complement each other in the research process. A substantial part of modern discoveries is provided by state-of-the-art experimental capabilities in plasmas, optics, astrophysics and technologies, including "qualitative" (the exploration of novel parameter regimes) and "quantitative" properties (the enhancement in diagnostics). Advances in large-scale numerical simulations have enabled studies of phenomena previously inaccessible for research (for instance, in astrophysics, geophysics, combustion and material science) and provided the community with invaluable expertise in how to operate, process, analyze and interpret massive data sets, in addition to offering opportunities to test theoretical hypotheses and explore parameter regimes. It was emphasized that it is necessary to share across the disciplines the information on novel experimental and computational approaches, and on the new data-visualization and data processing methodologies. The participants agreed that further development and organization of the TMB community is necessary. They emphasized that a collaborative effort is required to achieve success in the solution of the highly fascinating problem of non-equilibrium dynamics. The strong aspects of the TMB community are that it is interdisciplinary and international, and that it is focused on high-quality fundamental research and may provide an impetus for technology from nuclear fusion to optical telecommunications. Participants requested the Organizing Committee to contact National Academies of Sciences (USA, Russia, Japan, Canada, Australia, European Union and India) and national funding agencies with an inquiry to launch a decade of study. Two suggestions were made: 1) identify what might be a single representative problem "appealing to mankind" and, more importantly, 2) outline what the TMB community, which has already demonstrated high-quality results and strong potential for innovative research, can offer to the scientific community at large. The Organizing Committee was also asked to launch and develop a collaborative computing environment for sharing data and methods of their analysis in the TMB community. The goal of the environment is to provide an infrastructure and serve to elaborate quantitative criteria for the estimations of the quality and information capacity of experimental and numerical data sets and for the evaluation of predictive capabilities of theories and models. A few specific aspects of TMB-related problems were considered on numerical simulations, experiments, theory and fundamentals, and the transformation of data to knowledge. Regarding numerical simulations, it was emphasized that one of important directions for future numerical simulations is the development of the subgrid models that not only accommodate assumptions of canonical approaches but also reflect the most recent advances in theory, rigorous mathematical description and experimental studies of fundamental properties of non-equilibrium turbulent dynamics. Proper subgrid models may help capture the coupling of multi-scale and multi-physics processes in a system with a proper level of coarseness. The necessity to perform a "heroic" direct numerical simulation, governed by advanced theory of the Rayleigh-Taylor instability, for a variety of Schmidt numbers, as well as that of the Richtmyer-Meshkov instability, was emphasized. Regarding experiments, the role of experiments in modern day research was discussed in depth. The role of experiments was seen by participants as critical in (1) the exploration of new parameter regimes and (2) the advancement in diagnostics. It was mentioned that in a carefully designed experiment detailed space-time measurements of a number of quantities (flow, magnetic fields, currents, etc) are now possible, thus enabling and encouraging direct links between experiment, simulations and theory. Regarding diagnostic approaches, a necessity to develop methods capable of monitoring "fields" (currently linear tracers or snapshot images) was highlighted. Regarding theory and fundamentals, the participants discussed the necessity to comprehend the connection of continuous dynamics to transport processes at atomistic and molecular scales under conditions of non-equilibrium. Participants agreed that understanding the limitations of Navier-Stokes and Euler equations and physical kinetics as well as the comprehension of links between these descriptions are the missing crucial points requiring intense research. A necessity for further interaction within the community regarding these problems was emphasized. The problem of shock-turbulence interactions was added to the list of problems discussed earlier (i.e. rotation, eddies and waves, MHD, astrophysical applications, Rayleigh-Taylor instabilities, etc). Regarding transforming data to knowledge, an important issue raised was the manner in which problems of concern to the TMB community could be useful to other fields and communities. The development and sharing of research tools and TMB expertise was considered a required part of research. The participants agreed that for non-equilibrium processes, complexity and simplicity are "mixed" due to their non-locality and statistical unsteadiness. They emphasized a necessity to strengthen links between experiments, simulations and theories and to augment these links with modern approaches in statistics, stochastic processes and data analysis. They further noted that the TMB community has a proven record of first-rate expertise in solving formidable and long-standing scientific problems, and discussed at length how to use this expertise in educational programs for graduate and professional education in science, mathematics and technology, and in other community outreach programs. The Round Tables put forward the following action items for the TMB Organizing Committee. (1) In close interaction with participants of TMB-2007 and TMB-2009, the Organizing Committee was requested to finalize a list of a few representative problems [deep enough and specific enough] useful for a variety of TMB-related themes. (2) The Organizing Committee was requested to organize a collaborative computing environment to maintain the information flux in the community, to share research tools, methodologies and data, including application of modern computational approaches for data sharing, annotation, transfer, analysis and visualization. The goal of the environment is to provide an infrastructure and to enhance quantitative criteria estimating the quality and information capacity of experimental and numerical data sets, and for the evaluation of predictive capabilities of theories and models. (3) The participants recommended contacting funding agencies with a pre-proposal (white paper) for the community project, and the National Academies of Sciences with a proposal to launch a decade of study of non-equilibrium turbulent processes. (4) The Organising Committee was requested to organize the 3rd International Conference 'Turbulent Mixing and Beyond', TMBW-2011, in the summer of 2011. To summarize, non-canonical turbulent processes are most representative processes in natural and artificial systems. These processes are characterized by non-equilibrium heat and mass transports, strong gradients of pressure and density, are subjected to acceleration and rotation and are statistically unsteady. These flows are crucial to study in order to understand and extend the range of applicability of traditional statistically steady approaches, and to capture the essentials of a wide range of phenomena from atomistic to astrophysical scales, under both high and low energy density conditions. The solutions of TMB-related problems have a potential to provide paradigm-shifting advances in a variety of disciplines in science, technology and mathematics.