Chemical factor analysis of skin cancer FTIR-FEW spectroscopic data

NASA Astrophysics Data System (ADS)

Bruch, Reinhard F.; Sukuta, Sydney

2002-03-01

Chemical Factor Analysis (CFA) algorithms were applied to transform complex Fourier transform infrared fiberoptical evanescent wave (FTIR-FEW) normal and malignant skin tissue spectra into factor spaces for analysis and classification. The factor space approach classified melanoma beyond prior pathological classifications related to specific biochemical alterations to health states in cluster diagrams allowing diagnosis with more biochemical specificity, resolving biochemical component spectra and employing health state eigenvector angular configurations as disease state sensors. This study demonstrated a wealth of new information from in vivo FTIR-FEW spectral tissue data, without extensive a priori information or clinically invasive procedures. In particular, we employed a variety of methods used in CFA to select the rank of spectroscopic data sets of normal benign and cancerous skin tissue. We used the Malinowski indicator function (IND), significance level and F-Tests to rank our data matrices. Normal skin tissue, melanoma and benign tumors were modeled by four, two and seven principal abstract factors, respectively. We also showed that the spectrum of the first eigenvalue was equivalent to the mean spectrum. The graphical depiction of angular disparities between the first abstract factors can be adopted as a new way to characterize and diagnose melanoma cancer.

Promoting Singlet/triplet Exciton Transformation in Organic Optoelectronic Molecules: Role of Excited State Transition Configuration.

PubMed

Chen, Runfeng; Tang, Yuting; Wan, Yifang; Chen, Ting; Zheng, Chao; Qi, Yuanyuan; Cheng, Yuanfang; Huang, Wei

2017-07-24

Exciton transformation, a non-radiative process in changing the spin multiplicity of an exciton usually between singlet and triplet forms, has received much attention recently due to its crucial effects in manipulating optoelectronic properties for various applications. However, current understanding of exciton transformation mechanism does not extend far beyond a thermal equilibrium of two states with different multiplicity and it is a significant challenge to probe what exactly control the transformation between the highly active excited states. Here, based on the recent developments of three types of purely organic molecules capable of efficient spin-flipping, we perform ab initio structure/energy optimization and similarity/overlap extent analysis to theoretically explore the critical factors in controlling the transformation process of the excited states. The results suggest that the states having close energy levels and similar exciton characteristics with same transition configurations and high heteroatom participation are prone to facilitating exciton transformation. A basic guideline towards the molecular design of purely organic materials with facile exciton transformation ability is also proposed. Our discovery highlights systematically the critical importance of vertical transition configuration of excited states in promoting the singlet/triplet exciton transformation, making a key step forward in excited state tuning of purely organic optoelectronic materials.

Chemical looping fluidized-bed concentrating solar power system and method

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

Ma, Zhiwen

A concentrated solar power (CSP) plant comprises a receiver configured to contain a chemical substance for a chemical reaction and an array of heliostats. Each heliostat is configured to direct sunlight toward the receiver. The receiver is configured to transfer thermal energy from the sunlight to the chemical substance in a reduction reaction. The CSP plant further comprises a first storage container configured to store solid state particles produced by the reduction reaction and a heat exchanger configured to combine the solid state particles and gas through an oxidation reaction. The heat exchanger is configured to transfer heat produced inmore » the oxidation reaction to a working fluid to heat the working fluid. The CSP plant further comprises a power turbine coupled to the heat exchanger, such that the heated working fluid turns the power turbine, and a generator coupled to and driven by the power turbine to generate electricity.« less

Use of the Chemical Transformation Simulator as a Parameterization Tool for Modeling the Environmental Fate of Organic Chemicals and their Transformation Products

EPA Science Inventory

A Chemical Transformation Simulator is a web-based system for predicting transformation pathways and physicochemical properties of organic chemicals. Role in Environmental Modeling • Screening tool for identifying likely transformation products in the environment • Parameteri...

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

Ku LP, Garabedian PR

We have identified and developed new classes of quasi-axially symmetric configurations which have attractive properties from the standpoint of both near-term physics experiments and long-term power producing reactors. These new configurations were developed as a result of surveying the aspect ratio-rotational transform space to identify regions endowed with particularly interesting features. These include configurations with very small aspect ratios ({approx}2.5) having superior quasi-symmetry and energetic particle confinement characteristics, and configurations with strongly negative global magnetic shear from externally supplied rotational transforms so that the overall rotational transform, when combined with the transform from bootstrap currents at finite plasma pressures, willmore » yield a small but positive shear, making the avoidance of low order rational surfaces at a given operating beta possible. Additionally, we have found configurations with NCSX-like characteristics but with the biased components in the magnetic spectrum that allow us to improve the confinement of energetic particles. For each new class of configurations, we have designed coils as well to ensure that the new configurations are realizable and engineering-wise feasible. The coil designs typically have coil aspect ratios R/{Delta}{sub min}(C-P) {le} 6 and coil separation ratios R/{Delta}{sub min}(C-C) {le} 10, where R is the plasma major radius, {Delta}{sub min}(C-P) and {Delta}{sub min}(C-C) are the minimum coil to plasma and coil to coil separations, respectively. These coil properties allow power producing reactors be designed with major radii less than 9 meters for DT plasmas with a full breeding blanket. The good quasi-axisymmetry limits the energy loss of {alpha} particles to below 10%.« less

Linear Transformation of Electromagnetic Wave Beams of the Electron-Cyclotron Range in Toroidal Magnetic Configurations

NASA Astrophysics Data System (ADS)

Khusainov, T. A.; Shalashov, A. G.; Gospodchikov, E. D.

2018-05-01

The field structure of quasi-optical wave beams tunneled through the evanescence region in the vicinity of the plasma cutoff in a nonuniform magnetoactive plasma is analyzed. This problem is traditionally associated with the process of linear transformation of ordinary and extraordinary waves. An approximate analytical solution is constructed for a rather general magnetic configuration applicable to spherical tokamaks, optimized stellarators, and other magnetic confinement systems with a constant plasma density on magnetic surfaces. A general technique for calculating the transformation coefficient of a finite-aperture wave beam is proposed, and the physical conditions required for the most efficient transformation are analyzed.

Configuration Analysis of the ERS Points in Large-Volume Metrology System

PubMed Central

Jin, Zhangjun; Yu, Cijun; Li, Jiangxiong; Ke, Yinglin

2015-01-01

In aircraft assembly, multiple laser trackers are used simultaneously to measure large-scale aircraft components. To combine the independent measurements, the transformation matrices between the laser trackers’ coordinate systems and the assembly coordinate system are calculated, by measuring the enhanced referring system (ERS) points. This article aims to understand the influence of the configuration of the ERS points that affect the transformation matrix errors, and then optimize the deployment of the ERS points to reduce the transformation matrix errors. To optimize the deployment of the ERS points, an explicit model is derived to estimate the transformation matrix errors. The estimation model is verified by the experiment implemented in the factory floor. Based on the proposed model, a group of sensitivity coefficients are derived to evaluate the quality of the configuration of the ERS points, and then several typical configurations of the ERS points are analyzed in detail with the sensitivity coefficients. Finally general guidance is established to instruct the deployment of the ERS points in the aspects of the layout, the volume size and the number of the ERS points, as well as the position and orientation of the assembly coordinate system. PMID:26402685

Tolerance to spatial-relational transformations in unfamiliar faces: A further challenge to a configural processing account of identity recognition.

PubMed

Lorenzino, Martina; Caminati, Martina; Caudek, Corrado

2018-05-25

One of the most important questions in face perception research is to understand what information is extracted from a face in order to recognize its identity. Recognition of facial identity has been attributed to a special sensitivity to "configural" information. However, recent studies have challenged the configural account by showing that participants are poor in discriminating variations of metric distances among facial features, especially for familiar as opposed to unfamiliar faces, whereas a configural account predicts the opposite. We aimed to extend these previous results by examining classes of unfamiliar faces with which we have different levels of expertise. We hypothesized an inverse relation between sensitivity to configural information and expertise with a given class of faces, but only for neutral expressions. By first matching perceptual discriminability, we measured tolerance to subtle configural transformations with same-race (SR) versus other-race (OR) faces, and with upright versus upside-down faces. Consistently with our predictions, we found a lower sensitivity to at-threshold configural changes for SR compared to OR faces. We also found that, for our stimuli, the face inversion effect disappeared for neutral but not for emotional faces - a result that can also be attributed to a lower sensitivity to configural transformations for faces presented in a more familiar orientation. The present findings question a purely configural account of face processing and suggest that the role of spatial-relational information in face processing varies according to the functional demands of the task and to the characteristics of the stimuli. Copyright © 2018 Elsevier B.V. All rights reserved.

Development of a rotary power transformer and inverter drive for spacecraft

NASA Technical Reports Server (NTRS)

Mclyman, W. T.; Bridgeforth, A. O.

1983-01-01

Many future satellites and spacecraft with spun and despun configurations will require the transfer of power across rotating interfaces in lieu of slip-rings and/or flexures. This is particularly true of spacecraft that have to demonstrate a long life expectancy. The rotary transformer has the desirable characteristics of high reliability and low noise, which qualify it as a potential replacement for slip rings. Development of a rotary power transformer follows the successful completion of a task to develop rotary signal-level transformers for the Galileo Spacecraft Project. The physical configuration of a rotary power transformer has a significant effect on its magnetic and electrical characteristics and therefore impacts the design of the dc/ac inverter driver. Important characteristics addressed during this development effort include: operating frequency, efficiency, transformer gap size, leakage inductance, and leakage flux. A breadboard inverter and rotary transformer were designed, fabricated and tested.

The impact of environmental factors on carbon dioxide fixation by microalgae.

PubMed

Morales, Marcia; Sánchez, León; Revah, Sergio

2018-02-01

Microalgae are among the most productive biological systems for converting sunlight into chemical energy, which is used to capture and transform inorganic carbon into biomass. The efficiency of carbon dioxide capture depends on the cultivation system configuration (photobioreactors or open systems) and can vary according to the state of the algal physiology, the chemical composition of the nutrient medium, and environmental factors such as irradiance, temperature and pH. This mini-review is focused on some of the most important environmental factors determining photosynthetic activity, carbon dioxide biofixation, cell growth rate and biomass productivity by microalgae. These include carbon dioxide and O2 concentrations, light intensity, cultivation temperature and nutrients. Finally, a review of the operation of microalgal cultivation systems outdoors is presented as an example of the impact of environmental conditions on biomass productivity and carbon dioxide fixation. © FEMS 2017. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Optical spectroscopy and system-bath interactions in molecular aggregates with full configuration interaction Frenkel exciton model

NASA Astrophysics Data System (ADS)

Seibt, Joachim; Sláma, Vladislav; Mančal, Tomáš

2016-12-01

Standard application of the Frenkel exciton model neglects resonance coupling between collective molecular aggregate states with different number of excitations. These inter-band coupling terms are, however, of the same magnitude as the intra-band coupling between singly excited states. We systematically derive the Frenkel exciton model from quantum chemical considerations, and identify it as a variant of the configuration interaction method. We discuss all non-negligible couplings between collective aggregate states, and provide compact formulae for their calculation. We calculate absorption spectra of molecular aggregate of carotenoids and identify significant band shifts as a result of inter-band coupling. The presence of inter-band coupling terms requires renormalization of the system-bath coupling with respect to standard formulation, but renormalization effects are found to be weak. We present detailed discussion of molecular dimer and calculate its time-resolved two-dimensional Fourier transformed spectra to find weak but noticeable effects of peak amplitude redistribution due to inter-band coupling.

Relative Configuration of Natural Products Using NMR Chemical Shifts

USDA-ARS?s Scientific Manuscript database

By comparing calculated with experimental NMR chemical shifts, we were able to determine the relative configurations of three monoterpene diastereomers produced by the walkingstick Anisomorpha buprestoides. The combined RMSDs of both 1H and 13C quantum chemically calculated shifts were able to predi...

Minimum magnetic curvature for resilient divertors using Compact Toroidal Hybrid geometry

NASA Astrophysics Data System (ADS)

Bader, A.; Hegna, C. C.; Cianciosa, M.; Hartwell, G. J.

2018-05-01

The properties of resilient divertors are explored using equilibria derived from Compact Toroidal Hybrid (CTH) geometries. Resilience is defined here as the robustness of the strike point patterns as the plasma geometry and/or plasma profiles are changed. The addition of plasma current in the CTH configurations significantly alters the shape of the last closed flux surface and the rotational transform profile, however, it does not alter the strike point pattern on the target plates, and hence has resilient divertor features. The limits of when a configuration transforms to a resilient configuration is then explored. New CTH-like configurations are generated that vary from a perfectly circular cross section to configurations with increasing amounts of toroidal shaping. It is found that even small amounts of toroidal shaping lead to strike point localization that is similar to the standard CTH configuration. These results show that only a small degree of three-dimensional shaping is necessary to produce a resilient divertor, implying that any highly shaped optimized stellarator will possess the resilient divertor property.

Wetting behaviour of carbon nitride nanostructures grown by plasma enhanced chemical vapour deposition technique

NASA Astrophysics Data System (ADS)

Ahmad Kamal, Shafarina Azlinda; Ritikos, Richard; Abdul Rahman, Saadah

2015-02-01

Tuning the wettability of various coating materials by simply controlling the deposition parameters is essential for various specific applications. In this work, carbon nitride (CNx) films were deposited on silicon (1 1 1) substrates using radio-frequency plasma enhanced chemical vapour deposition employing parallel plate electrode configuration. Effects of varying the electrode distance (DE) on the films' structure and bonding properties were investigated using Field emission scanning electron microscopy, Atomic force microscopy, Fourier transform infrared and X-ray photoemission spectroscopy. The wettability of the films was analyzed using water contact angle measurements. At high DE, the CNx films' surface was smooth and uniform. This changed into fibrous nanostructures when DE was decreased. Surface roughness of the films increased with this morphological transformation. Nitrogen incorporation increased with decrease in DE which manifested the increase in both relative intensities of Cdbnd N to Cdbnd C and Nsbnd H to Osbnd H bonds. sp2-C to sp3-C ratio increased as DE decreased due to greater deformation of sp2 bonded carbon at lower DE. The films' characteristics changed from hydrophilic to super-hydrophobic with the decrease in DE. Roughness ratio, surface porosity and surface energy calculated from contact angle measurements were strongly dependent on the morphology, surface roughness and bonding properties of the films.

Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length.

PubMed

Reddy, M Rami; Erion, Mark D

2009-12-01

Molecular dynamics (MD) simulations in conjunction with thermodynamic perturbation approach was used to calculate relative solvation free energies of five pairs of small molecules, namely; (1) methanol to ethane, (2) acetone to acetamide, (3) phenol to benzene, (4) 1,1,1 trichloroethane to ethane, and (5) phenylalanine to isoleucine. Two studies were performed to evaluate the dependence of the convergence of these calculations on MD simulation length and starting configuration. In the first study, each transformation started from the same well-equilibrated configuration and the simulation length was varied from 230 to 2,540 ps. The results indicated that for transformations involving small structural changes, a simulation length of 860 ps is sufficient to obtain satisfactory convergence. In contrast, transformations involving relatively large structural changes, such as phenylalanine to isoleucine, require a significantly longer simulation length (>2,540 ps) to obtain satisfactory convergence. In the second study, the transformation was completed starting from three different configurations and using in each case 860 ps of MD simulation. The results from this study suggest that performing one long simulation may be better than averaging results from three different simulations using a shorter simulation length and three different starting configurations.

Identifying new persistent and bioaccumulative organics among chemicals in commerce. III: byproducts, impurities, and transformation products.

PubMed

Howard, Philip H; Muir, Derek C G

2013-05-21

The goal of this series of studies was to identify commercial chemicals that might be persistent and bioaccumulative (PB) and that were not being considered in current wastewater and aquatic environmental measurement programs. In this study, we focus on chemicals that are not on commercial chemical lists such as U.S. EPA's Inventory Update Rule but may be found as byproducts or impurities in commercial chemicals or are likely transformation products from commercial chemical use. We evaluated the 610 chemicals from our earlier publication as well as high production volume chemicals and identified 320 chemicals (39 byproducts and impurities, and 281 transformation products) that could be potential PB chemicals. Four examples are discussed in detail; these chemicals had a fair amount of information on the commercial synthesis and byproducts and impurities that might be found in the commercial product. Unfortunately for many of the 610 chemicals, as well as the transformation products, little or no information was available. Use of computer-aided software to predict the transformation pathways in combination with the biodegradation rules of thumb and some basic organic chemistry has allowed 281 potential PB transformation products to be suggested for some of the 610 commercial chemicals; more PB transformation products were not selected since microbial degradation often results in less persistent and less bioaccumulative metabolites.

Structural and optical investigation on the wings of Idea malabarica (Moore, 1877).

PubMed

Sackey, Juliet; Nuru, Zebib Y; Sone, Bertrand Tumbain; Maaza, Malik

2017-02-01

The nanostructures on the wings of Idea malabarica (Moore, 1877) were analysed using scanning electron microscopy, energy dispersive X-ray spectroscopy, atomic force microscopy, Fourier transform-infrared spectroscopy, and reflectance measurements. The chemical and morphological analyses revealed the chitin-based intricate nanostructures. The influence of the nanostructures on the wetting characteristics of the wing was investigated using optical imaging. Applying the Maxwell-Garnet approximation to the porosities within the nanostructures, the refractive indices, which relate the reflectance response, were estimated. It was concluded that the colour seen on the wings of the Idea malabarica originate from the nanostructural configurations of the chitin-based structures and the embedded pigment.

Basic Energy Sciences Program Update

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

None, None

2016-01-04

The U.S. Department of Energy’s (DOE) Office of Basic Energy Sciences (BES) supports fundamental research to understand, predict, and ultimately control matter and energy at the electronic, atomic, and molecular levels to provide the foundations for new energy technologies and to support DOE missions in energy, environment, and national security. The research disciplines covered by BES—condensed matter and materials physics, chemistry, geosciences, and aspects of physical biosciences— are those that discover new materials and design new chemical processes. These disciplines touch virtually every aspect of energy resources, production, conversion, transmission, storage, efficiency, and waste mitigation. BES also plans, constructs, andmore » operates world-class scientific user facilities that provide outstanding capabilities for imaging and spectroscopy, characterizing materials of all kinds ranging from hard metals to fragile biological samples, and studying the chemical transformation of matter. These facilities are used to correlate the microscopic structure of materials with their macroscopic properties and to study chemical processes. Such experiments provide critical insights to electronic, atomic, and molecular configurations, often at ultrasmall length and ultrafast time scales.« less

Disorder-induced amorphization

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

Lam, N.Q.; Okamoto, P.R.; Li, Mo

1997-03-01

Many crystalline materials undergo a crystalline-to-amorphous (c-a) phase transition when subjected to energetic particle irradiation at low temperatures. By focusing on the mean-square static atomic displacement as a generic measure of chemical and topological disorder, we are led quite naturally to a generalized version of the Lindemann melting criterion as a conceptual framework for a unified thermodynamic approach to solid-state amorphizing transformations. In its simplest form, the generalized Lindemann criterion assumes that the sum of the static and dynamic mean-square atomic displacements is constant along the polymorphous melting curve so that c-a transformations can be understood simply as melting ofmore » a critically-disordered crystal at temperatures below the glass transition temperature where the supercooled liquid can persist indefinitely in a configurationally-frozen state. Evidence in support of the generalized Lindemann melting criterion for amorphization is provided by a large variety of experimental observations and by molecular dynamics simulations of heat-induced melting and of defect-induced amorphization of intermetallic compounds.« less

The Periodic Table as a Mnemonic Device for Writing Electronic Configurations.

ERIC Educational Resources Information Center

Mabrouk, Suzanne T.

2003-01-01

Presents an interactive method for using the periodic table as an effective mnemonic for writing electronic configurations. Discusses the intrinsic relevance of configurations to chemistry by building upon past analogies. Addresses pertinent background information, describes the hands-on method, and demonstrates its use. Transforms the traditional…

Engineering fluid flow using sequenced microstructures

NASA Astrophysics Data System (ADS)

Amini, Hamed; Sollier, Elodie; Masaeli, Mahdokht; Xie, Yu; Ganapathysubramanian, Baskar; Stone, Howard A.; di Carlo, Dino

2013-05-01

Controlling the shape of fluid streams is important across scales: from industrial processing to control of biomolecular interactions. Previous approaches to control fluid streams have focused mainly on creating chaotic flows to enhance mixing. Here we develop an approach to apply order using sequences of fluid transformations rather than enhancing chaos. We investigate the inertial flow deformations around a library of single cylindrical pillars within a microfluidic channel and assemble these net fluid transformations to engineer fluid streams. As these transformations provide a deterministic mapping of fluid elements from upstream to downstream of a pillar, we can sequentially arrange pillars to apply the associated nested maps and, therefore, create complex fluid structures without additional numerical simulation. To show the range of capabilities, we present sequences that sculpt the cross-sectional shape of a stream into complex geometries, move and split a fluid stream, perform solution exchange and achieve particle separation. A general strategy to engineer fluid streams into a broad class of defined configurations in which the complexity of the nonlinear equations of fluid motion are abstracted from the user is a first step to programming streams of any desired shape, which would be useful for biological, chemical and materials automation.

Chemical Transformation Simulator

EPA Science Inventory

The Chemical Transformation Simulator (CTS) is a web-based, high-throughput screening tool that automates the calculation and collection of physicochemical properties for an organic chemical of interest and its predicted products resulting from transformations in environmental sy...

Growth of plant root cultures in liquid- and gas-dispersed reactor environments.

PubMed

McKelvey, S A; Gehrig, J A; Hollar, K A; Curtis, W R

1993-01-01

The growth of Agrobacterium transformed "hairy root" cultures of Hyoscyamus muticus was examined in various liquid- and gas-dispersed bioreactor configurations. Reactor runs were replicated to provide statistical comparisons of nutrient availability on culture performance. Accumulated tissue mass in submerged air-sparged reactors was 31% of gyratory shake-flask controls. Experiments demonstrate that poor performance of sparged reactors is not due to bubble shear damage, carbon dioxide stripping, settling, or flotation of roots. Impaired oxygen transfer due to channeling and stagnation of the liquid phase are the apparent causes of poor growth. Roots grown on a medium-perfused inclined plane grew at 48% of gyratory controls. This demonstrates the ability of cultures to partially compensate for poor liquid distribution through vascular transport of nutrients. A reactor configuration in which the medium is sprayed over the roots and permitted to drain down through the root tissue was able to provide growth rates which are statistically indistinguishable (95% T-test) from gyratory shake-flask controls. In this type of spray/trickle-bed configuration, it is shown that distribution of the roots becomes a key factor in controlling the rate of growth. Implications of these results regarding design and scale-up of bioreactors to produce fine chemicals from root cultures are discussed.

Potential Energy Landscape of the Liquid-Liquid Phase Transition in Water and the transformation between Low-Density and High-Density Amorphous Ice

NASA Astrophysics Data System (ADS)

Giovambattista, N.; Sciortino, F.; Starr, F. W.; Poole, P. H.

The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics for describing supercooled liquids and glasses. We use the PEL formalism and computer simulations to study the transformation between low-density (LDL) and high-density liquid (HDL) water, and between low-density (LDA) and high-density amorphous ice (HDA). We employ the ST2 water model that exhibits a LDL-HDL first-order phase transition and a sharp LDA-HDA transformation, as observed in experiments. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that LDL configurations are located in the same megabasin as LDA, and that HDL configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid and the amorphous ice differ. We also study the liquid-to-ice-VII first-order phase transition. The PEL properties across this transition are qualitatively similar to the changes found during the LDA-HDA transformation, supporting the interpretation that the LDA-HDA transformation is a first-order-like phase transition between out-of-equilibrium states.

Minimum magnetic curvature for resilient divertors using Compact Toroidal Hybrid geometry

DOE PAGES

Bader, Aaron; Hegna, C. C.; Cianciosa, Mark R.; ...

2018-03-16

The properties of resilient divertors are explored using equilibria derived from Compact Toroidal Hybrid (CTH) geometries. Resilience is defined here as the robustness of the strike point patterns as the plasma geometry and/or plasma profiles are changed. The addition of plasma current in the CTH configurations significantly alters the shape of the last closed flux surface and the rotational transform profile, however, it does not alter the strike point pattern on the target plates, and hence has resilient divertor features. The limits of when a configuration transforms to a resilient configuration is then explored. New CTH-like configurations are generated thatmore » vary from a perfectly circular cross section to configurations with increasing amounts of toroidal shaping. It is found that even small amounts of toroidal shaping lead to strike point localization that is similar to the standard CTH configuration. Lastly, these results show that only a small degree of three-dimensional shaping is necessary to produce a resilient divertor, implying that any highly shaped optimized stellarator will possess the resilient divertor property.« less

Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

NASA Astrophysics Data System (ADS)

Pishtshev, A.; Karazhanov, S. Zh.

2017-02-01

Based on the combination of density functional theory and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a stepwise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in the topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI originate from the combination of two separated bonding patterns—strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores is caused by the 3d10 closed-shell electron configurations. The other finding of ours is that the self-consistency of the GW calculations is crucial for correctly determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

Matrix elements of hyperfine structure operators in the SL and jj representations for the s, p{sup N}, and d{sup N} configurations and the SL-jj transformation

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

Childs, W.J.

1997-09-01

Matrix elements of the hyperfine operators corresponding to the magnetic-dipole (A) and electric-quadrupole (B) hyperfine structures constants are given as linear combinations of the appropriate radial integrals for all states of the s, p{sup N}, and d{sub N} configurations in both the SL and pure jj representations. The associated SL-jj transformations are also given. 13 refs., 10 tabs.

Double passing the Kitt Peak 1-m Fourier transform spectrometer

NASA Technical Reports Server (NTRS)

Jennings, D. E.; Hubbard, R.; Brault, J. W.

1985-01-01

Attention is given to a simple technique for performing the conversion of the Kitt Peak 1-m Fourier transform spectrometer's dual input/output optical configuration to a double pass configuration that improves spectral resolution by a factor of 2. The modification is made by placing a flat mirror in the output beam from each cat's eye, retroreflecting the beams back through the cat's eyes to the first beam splitter. A single detector is placed at the second input port, which then becomes the instrument's output.

Bio-functionalized graphene–graphene oxide nanocomposite based electrochemical immunosensing

PubMed Central

Sharma, Priyanka; Tuteja, Satish K.; Bhalla, Vijayender; Shekhawat, G.; Dravid, Vinayak P.; Suri, C.Raman

2014-01-01

We report a novel in-situ electrochemical synthesis approach for the formation of functionalized graphene–graphene oxide (fG–GO) nanocomposite on screen-printed electrodes (SPE). Electrochemically controlled nanocomposite film formation was studied by transmission electron microscopy (TEM) and Raman spectroscopy. Further insight into the nanocomposite has been accomplished by the Fourier transformed infrared spectroscopy (FTIR), thermal gravimetric analysis (TGA) and X-ray diffraction (XRD) spectroscopy. Configured as a highly responsive screen-printed immunosensor, the fG–GO nanocomposite on SPE exhibits electrical and chemical synergies of the nano-hybrid functional construct by combining good electronic properties of functionalized graphene (fG) and the facile chemical functionality of graphene oxide (GO) for compatible bio-interface development using specific anti-diuron antibody. The enhanced electrical properties of nanocomposite biofilm demonstrated a significant increase in electrochemical signal response in a competitive inhibition immunoassay format for diuron detection, promising its potential applicability for ultra-sensitive detection of range of target analytes. PMID:22884654

Reduction technique of drop voltage and power losses to improve power quality using ETAP Power Station simulation model

NASA Astrophysics Data System (ADS)

Satrio, Reza Indra; Subiyanto

2018-03-01

The effect of electric loads growth emerged direct impact in power systems distribution. Drop voltage and power losses one of the important things in power systems distribution. This paper presents modelling approach used to restructrure electrical network configuration, reduce drop voltage, reduce power losses and add new distribution transformer to enhance reliability of power systems distribution. Restructrure electrical network was aimed to analyse and investigate electric loads of a distribution transformer. Measurement of real voltage and real current were finished two times for each consumer, that were morning period and night period or when peak load. Design and simulation were conduct by using ETAP Power Station Software. Based on result of simulation and real measurement precentage of drop voltage and total power losses were mismatch with SPLN (Standard PLN) 72:1987. After added a new distribution transformer and restructrured electricity network configuration, the result of simulation could reduce drop voltage from 1.3 % - 31.3 % to 8.1 % - 9.6 % and power losses from 646.7 watt to 233.29 watt. Result showed, restructrure electricity network configuration and added new distribution transformer can be applied as an effective method to reduce drop voltage and reduce power losses.

Modeling development of converter topologies and control for BTB voltage source converters. Final report

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

Tang, L.

1998-08-01

This report presents the results of an investigation into the merits of using a back-to-back voltage source converter (BTB-VSC) as an alternative to a conventional back-to-back high voltage DC link (HVDC). The report presents the basic benefits of the new technology along with the basic control blocks needed to implement the design. The report also describes a model of the BTB-VSC implemented in EMTDC{trademark} and discusses the use of the model. Simulation results, showing how the model responds to various control actions and system disturbances, are presented. This modeling work developed a detailed EMTDC{trademark} model using the appropriate converter technologymore » and magnetic interface configuration. Various possible converter and magnetic interface configurations were examined and the most promising configuration was used for the model. The chosen configuration minimizes the number of high voltage transformers needed and minimizes the complexity non-standard interfacing transformers. There is no need for transformers with phase shifts other than zero or thirty degrees (wye-wye or wye-delta). The only non-standard feature is the necessity of bringing the neutral side of the high voltage winding on the wye-wye unit out through bushings and to insulate the wye-wye transformer for the system voltage which is twice the transformer winding voltage. The developed EMTDC{trademark} model was used to demonstrate the possibility of achieving independent control of the real power transmitted and the voltages at the AC terminals. The model also demonstrates the ability to interconnect weak AC systems without the necessity of additional voltage support equipment as is the case with the conventional back-to-back DC interconnection. The model has been shown to work with short circuit ratios less than 2 based on the total rating of the high voltage transformers.« less

Land Cover and Topography Affect the Land Transformation Caused by Wind Facilities

PubMed Central

Diffendorfer, Jay E.; Compton, Roger W.

2014-01-01

Land transformation (ha of surface disturbance/MW) associated with wind facilities shows wide variation in its reported values. In addition, no studies have attempted to explain the variation across facilities. We digitized land transformation at 39 wind facilities using high resolution aerial imagery. We then modeled the effects of turbine size, configuration, land cover, and topography on the levels of land transformation at three spatial scales. The scales included strings (turbines with intervening roads only), sites (strings with roads connecting them, buried cables and other infrastructure), and entire facilities (sites and the roads or transmission lines connecting them to existing infrastructure). An information theoretic modeling approach indicated land cover and topography were well-supported variables affecting land transformation, but not turbine size or configuration. Tilled landscapes, despite larger distances between turbines, had lower average land transformation, while facilities in forested landscapes generally had the highest land transformation. At site and string scales, flat topographies had the lowest land transformation, while facilities on mesas had the largest. The results indicate the landscape in which the facilities are placed affects the levels of land transformation associated with wind energy. This creates opportunities for optimizing wind energy production while minimizing land cover change. In addition, the results indicate forecasting the impacts of wind energy on land transformation should include the geographic variables affecting land transformation reported here. PMID:24558449

Land cover and topography affect the land transformation caused by wind facilities

USGS Publications Warehouse

Diffendorfer, Jay E.; Compton, Roger W.

2014-01-01

Land transformation (ha of surface disturbance/MW) associated with wind facilities shows wide variation in its reported values. In addition, no studies have attempted to explain the variation across facilities. We digitized land transformation at 39 wind facilities using high resolution aerial imagery. We then modeled the effects of turbine size, configuration, land cover, and topography on the levels of land transformation at three spatial scales. The scales included strings (turbines with intervening roads only), sites (strings with roads connecting them, buried cables and other infrastructure), and entire facilities (sites and the roads or transmission lines connecting them to existing infrastructure). An information theoretic modeling approach indicated land cover and topography were well-supported variables affecting land transformation, but not turbine size or configuration. Tilled landscapes, despite larger distances between turbines, had lower average land transformation, while facilities in forested landscapes generally had the highest land transformation. At site and string scales, flat topographies had the lowest land transformation, while facilities on mesas had the largest. The results indicate the landscape in which the facilities are placed affects the levels of land transformation associated with wind energy. This creates opportunities for optimizing wind energy production while minimizing land cover change. In addition, the results indicate forecasting the impacts of wind energy on land transformation should include the geographic variables affecting land transformation reported here.

Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks.

PubMed

de la Vega de León, Antonio; Bajorath, Jürgen

2016-09-01

The concept of chemical space is of fundamental relevance for medicinal chemistry and chemical informatics. Multidimensional chemical space representations are coordinate-based. Chemical space networks (CSNs) have been introduced as a coordinate-free representation. A computational approach is presented for the transformation of multidimensional chemical space into CSNs. The design of transformation CSNs (TRANS-CSNs) is based upon a similarity function that directly reflects distance relationships in original multidimensional space. TRANS-CSNs provide an immediate visualization of coordinate-based chemical space and do not require the use of dimensionality reduction techniques. At low network density, TRANS-CSNs are readily interpretable and make it possible to evaluate structure-activity relationship information originating from multidimensional chemical space.

Measurement of entanglement entropy in the two-dimensional Potts model using wavelet analysis.

PubMed

Tomita, Yusuke

2018-05-01

A method is introduced to measure the entanglement entropy using a wavelet analysis. Using this method, the two-dimensional Haar wavelet transform of a configuration of Fortuin-Kasteleyn (FK) clusters is performed. The configuration represents a direct snapshot of spin-spin correlations since spin degrees of freedom are traced out in FK representation. A snapshot of FK clusters loses image information at each coarse-graining process by the wavelet transform. It is shown that the loss of image information measures the entanglement entropy in the Potts model.

Hydrogen Chemical Configuration and Thermal Stability in Tungsten Disulfide Nanoparticles Exposed to Hydrogen Plasma

PubMed Central

Laikhtman, Alex; Makrinich, Gennady; Sezen, Meltem; Yildizhan, Melike Mercan; Martinez, Jose I.; Dinescu, Doru; Prodana, Mariana; Enachescu, Marius; Alonso, Julio A.; Zak, Alla

2017-01-01

The chemical configuration and interaction mechanism of hydrogen adsorbed in inorganic nanoparticles of WS2 are investigated. Our recent approaches of using hydrogen activated by either microwave or radiofrequency plasma dramatically increased the efficiency of its adsorption on the nanoparticles surface. In the current work we make an emphasis on elucidation of the chemical configuration of the adsorbed hydrogen. This configuration is of primary importance as it affects its adsorption stability and possibility of release. To get insight on the chemical configuration, we combined the experimental analysis methods with theoretical modeling based on the density functional theory (DFT). Micro-Raman spectroscopy was used as a primary tool to elucidate chemical bonding of hydrogen and to distinguish between chemi- and physisorption. Hydrogen adsorbed in molecular form (H2) was clearly identified in all the plasma-hydrogenated WS2 nanoparticles samples. It was shown that the adsorbed hydrogen is generally stable under high vacuum conditions at room temperature, which implies its stability at the ambient atmosphere. A DFT model was developed to simulate the adsorption of hydrogen in the WS2 nanoparticles. This model considers various adsorption sites and identifies the preferential locations of the adsorbed hydrogen in several WS2 structures, demonstrating good concordance between theory and experiment and providing tools for optimizing of hydrogen exposure conditions and the type of substrate materials. PMID:28596812

Power oscillator

DOEpatents

Gitsevich, Aleksandr

2001-01-01

An oscillator includes an amplifier having an input and an output, and an impedance transformation network connected between the input of the amplifier and the output of the amplifier, wherein the impedance transformation network is configured to provide suitable positive feedback from the output of the amplifier to the input of the amplifier to initiate and sustain an oscillating condition, and wherein the impedance transformation network is configured to protect the input of the amplifier from a destructive feedback signal. One example of the oscillator is a single active element device capable of providing over 70 watts of power at over 70% efficiency. Various control circuits may be employed to match the driving frequency of the oscillator to a plurality of tuning states of the lamp.

O Romantismo Brasileiro: Leitura e Transformacao Social (Brazilian Romanticism: Reading and Social Transformation).

ERIC Educational Resources Information Center

Augusti, Valeria

1997-01-01

Considers the set of representations that configure the images of the literature of Brazilian Romanticism. Notes the capacity of this literature to transform both values and social patterns of behavior. (PA)

Fabrication and Properties of polyacrylic acid by ionic surfactant disturbance method

NASA Astrophysics Data System (ADS)

Lawan, S.; Osotchan, T.; Chuajiw, W.; Subannajui, K.

2017-09-01

The formation of polymeric materials can be achieved by several methods such as melting and casting, screw extrusion, cross-linking of resin or rubber in a mold, and so on. In this work, the polyacrylic acid is formed by using the emulsion disturbance method. Despite extensively used in the colour painting and coating industries, acrylic emulsion can be processed into a foam and powder configuration by a reaction between acrylic emulsion and salt. The solidification hardly changes the volume between liquid emulsion and solidified polymer which means the final structure of polyacrylic acid is filled with opened air cells. The opened air cell structure is confirmed by the result from scanning electron microscopy. The chemical analysis and crystallography of acrylic powder and foam are examined by Fourier-transform infrared spectroscopy and X-ray diffraction respectively. The phase transformation and Thermal stability are studied by differential scanning calorimetry and thermo gravimetric analysis. Moreover, the mechanical properties of acrylic foam were observed by tensile, compressive and hardness test. In addition to the basic property analysis, acrylic foam was also used in the particle filtration application.

Hyperspectral imager for components identification in the atmosphere

NASA Astrophysics Data System (ADS)

Dewandel, Jean-Luc; Beghuin, Didier; Dubois, Xavier; Antoine, Philippe

2017-11-01

Several applications require the identification of chemical elements during re-entry of material in the atmosphere. The materials can be from human origin or meteorites. The Automated Transfer Vehicle (ATV) re-entry has been filmed with conventional camera from airborne manual operation. In order to permit the identification of the separate elements from their glow, spectral analysis needs to be added to the video data. In a LET-SME contract with ESA, Lambda-X has built a Fourier Transform Imaging Spectrometer to permit, in a future work, to bring the technology to the readiness level required for the application. In this paper, the principles of the Fourier Transform Imaging spectroscopy are recalled, the different interferometers suitable for supporting the technique are reviewed and the selection process is explained. The final selection of the interferometer corresponds to a birefringent prism based common path shear interferometer. The design of the breadboard and its performances are presented in terms of spatial resolution, aperture, and spectral resolution. A discussion is open regarding perspective of the technique for other remote sensing applications compared to more usual push broom configurations.

Standoff chemical D and Id with extended LWIR hyperspectral imaging spectroradiometer

NASA Astrophysics Data System (ADS)

Prel, Florent; Moreau, Louis; Lavoie, Hugo; Bouffard, François; Thériault, Jean-Marc; Vallieres, Christian; Roy, Claude; Dubé, Denis

2013-05-01

Standoff detection and identification (D and Id) of unknown volatile chemicals such as chemical pollutants and consequences of industrial incidents has been increasingly desired for first responders and for environmental monitoring. On site gas detection sensors are commercially available and several of them can even detect more than one chemical species, however only few of them have the capabilities of detecting a wide variety of gases at long and safe distances. The ABB Hyperspectral Imaging Spectroradiometer (MR-i), configured for gas detection detects and identifies a wide variety of chemical species including toxic industrial chemicals (TICs) and surrogates several kilometers away from the sensor. This configuration is called iCATSI for improved Compact Atmospheric Sounding Interferometer. iCATSI is a standoff passive system. The modularity of the MR-i platform allows optimization of the detection configuration with a 256 x 256 Focal Plane Array imager or a line scanning imager both covering the long wave IR atmospheric window up to 14 μm. The uniqueness of its extended LWIR cut off enables to detect more chemicals as well as provide higher probability of detection than usual LWIR sensors.

Bäcklund transformations for harmonic maps in two independent variables

NASA Astrophysics Data System (ADS)

Başkal, S.; Eriş, A.

1994-06-01

Bäcklund transformations for harmonic maps are described as the action of the structure group on harmonic one-forms or as gauge transformations of the soliton connection constructed via embedding the configuration manifold into a flat space. As an illustration, Bäcklund transformations for maps from M 2 to the Poincaré upper half-plane and for maps determining stationary vacuum gravitational fields with axial symmetry are obtained.

Probing chemical transformation in picolitre volume aerosol droplets

NASA Astrophysics Data System (ADS)

Miloserdov, Anatolij; Day, Calum P. F.; Rosario, Gabriela L.; Horrocks, Benjamin R.; Carruthers, Antonia E.

2017-08-01

We have demonstrated chemical transformation in single microscopic-sized aerosol droplets localised in optical tweezers. Droplets in situ are measured during chemical transformation processes of solvent exchange and solute transformation through an ion exchange reaction. Solvent exchange between deionised water and heavy water in aerosol droplets is monitored through observation of the OH and OD Raman stretches. A change in solute chemistry of aerosol is achieved through droplet coalescence events between calcium chloride and sodium carbonate to promote ion exchange. The transformation forming meta-stable and stable states of CaCO3 is observed and analysed using Gaussian peak decomposition to reveal polymorphs.

Spatial Rack Drives Pitch Configurations: Essence and Content

NASA Astrophysics Data System (ADS)

Abadjieva, Emilia; Abadjiev, Valentin; Naganawa, Akihiro

2018-03-01

The practical realization of all types of mechanical motions converters is preceded by solving the task of their kinematic synthesis. In this way, the determination of the optimal values of the constant geometrical parameters of the chosen structure of the created mechanical system is achieved. The searched result is a guarantee of the preliminary defined kinematic characteristics of the synthesized transmission and in the first place, to guarantee the law of motions transformation. The kinematic synthesis of mechanical transmissions is based on adequate mathematical modelling of the process of motions transformation and on the object, realizing this transformation. Basic primitives of the mathematical models for synthesis upon a pitch contact point are geometric and kinematic pitch configurations. Their dimensions and mutual position in space are the input parameters for the processes of design and elaboration of the synthesized mechanical device. The study presented here is a brief review of the theory of pitch configurations. It is an independent scientific branch of the spatial gearing theory (theory of hyperboloid gears). On this basis, the essence and content of the corresponding primitives, applicable to the synthesis of spatial rack drives, are defined.

Computer program analyzes and designs supersonic wing-body combinations

NASA Technical Reports Server (NTRS)

Woodward, F. A.

1968-01-01

Computer program formulates geometric description of the wing body configuration, optimizes wing camber shape, determines wing shape for a given pressure distribution, and calculates pressures, forces, and moments on a given configuration. The program consists of geometry definition, transformation, and paneling, and aerodynamics, and flow visualization.

Fourier transform vibrational circular dichroism of small pharmaceutical molecules

NASA Astrophysics Data System (ADS)

Long, Fujin; Freedman, Teresa B.; Nafie, Laurence A.

1998-06-01

Fourier transform vibrational circular dichroism (FT-VCD) spectra of the small pharmaceutical molecules propanolol, ibuprofen and naproxen have been measured in the hydrogen stretching and mid-infrared regions to obtain information on solution conformation and to identify markers for absolute configuration determination. Ab initio molecular orbital calculations of low energy conformations, vibrational frequencies and VCD intensities for fragments of the drugs were utilized in interpreting the spectra. Features characteristic of five conformers of propranolol were identified. The weak positive CH stretching VCD signal in ibuprofen and naproxen is characteristic of the S-configuration of the chiral center common to these two analgesics.

Mathematical modeling of transformation process of structurally unstable magnetic configurations into structurally stable ones in two-dimensional and three-dimensional geometry

NASA Astrophysics Data System (ADS)

Inovenkov, Igor; Echkina, Eugenia; Ponomarenko, Loubov

Magnetic reconnection is a fundamental process in astrophysical, space and laboratory plasma. In essence, it represents a change of topology of the magnetic field caused by readjustment of the structure of the magnetic field lines. This change leads to release of energy accumulated in the field. We consider transformation process of structurally unstable magnetic configurations into the structurally steady ones from the point of view of the Catastrophe theory. Special attention is paid to modeling of evolution of the structurally unstable three-dimensional magnetic fields.

Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations

DOE PAGES

Ziatdinov, Maxim; Dyck, Ondrej; Maksov, Artem; ...

2017-12-07

Recent advances in scanning transmission electron and scanning probe microscopies have opened unprecedented opportunities in probing the materials structural parameters and various functional properties in real space with an angstrom-level precision. This progress has been accompanied by exponential increase in the size and quality of datasets produced by microscopic and spectroscopic experimental techniques. These developments necessitate adequate methods for extracting relevant physical and chemical information from the large datasets, for which a priori information on the structures of various atomic configurations and lattice defects is limited or absent. Here we demonstrate an application of deep neural networks to extracting informationmore » from atomically resolved images including location of the atomic species and type of defects. We develop a “weakly-supervised” approach that uses information on the coordinates of all atomic species in the image, extracted via a deep neural network, to identify a rich variety of defects that are not part of an initial training set. We further apply our approach to interpret complex atomic and defect transformation, including switching between different coordination of silicon dopants in graphene as a function of time, formation of peculiar silicon dimer with mixed 3-fold and 4-fold coordination, and the motion of molecular “rotor”. In conclusion, this deep learning based approach resembles logic of a human operator, but can be scaled leading to significant shift in the way of extracting and analyzing information from raw experimental data.« less

Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations

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

Ziatdinov, Maxim; Dyck, Ondrej; Maksov, Artem

Recent advances in scanning transmission electron and scanning probe microscopies have opened unprecedented opportunities in probing the materials structural parameters and various functional properties in real space with an angstrom-level precision. This progress has been accompanied by exponential increase in the size and quality of datasets produced by microscopic and spectroscopic experimental techniques. These developments necessitate adequate methods for extracting relevant physical and chemical information from the large datasets, for which a priori information on the structures of various atomic configurations and lattice defects is limited or absent. Here we demonstrate an application of deep neural networks to extracting informationmore » from atomically resolved images including location of the atomic species and type of defects. We develop a “weakly-supervised” approach that uses information on the coordinates of all atomic species in the image, extracted via a deep neural network, to identify a rich variety of defects that are not part of an initial training set. We further apply our approach to interpret complex atomic and defect transformation, including switching between different coordination of silicon dopants in graphene as a function of time, formation of peculiar silicon dimer with mixed 3-fold and 4-fold coordination, and the motion of molecular “rotor”. In conclusion, this deep learning based approach resembles logic of a human operator, but can be scaled leading to significant shift in the way of extracting and analyzing information from raw experimental data.« less

Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations.

PubMed

Ziatdinov, Maxim; Dyck, Ondrej; Maksov, Artem; Li, Xufan; Sang, Xiahan; Xiao, Kai; Unocic, Raymond R; Vasudevan, Rama; Jesse, Stephen; Kalinin, Sergei V

2017-12-26

Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level precision. This progress has been accompanied by an exponential increase in the size and quality of data sets produced by microscopic and spectroscopic experimental techniques. These developments necessitate adequate methods for extracting relevant physical and chemical information from the large data sets, for which a priori information on the structures of various atomic configurations and lattice defects is limited or absent. Here we demonstrate an application of deep neural networks to extract information from atomically resolved images including location of the atomic species and type of defects. We develop a "weakly supervised" approach that uses information on the coordinates of all atomic species in the image, extracted via a deep neural network, to identify a rich variety of defects that are not part of an initial training set. We further apply our approach to interpret complex atomic and defect transformation, including switching between different coordination of silicon dopants in graphene as a function of time, formation of peculiar silicon dimer with mixed 3-fold and 4-fold coordination, and the motion of molecular "rotor". This deep learning-based approach resembles logic of a human operator, but can be scaled leading to significant shift in the way of extracting and analyzing information from raw experimental data.

A new strategy for array optimization applied to Brazilian Decimetric Array

NASA Astrophysics Data System (ADS)

Faria, C.; Stephany, S.; Sawant, H. S.

Radio interferometric arrays measure the Fourier transform of the sky brightness distribution in a finite set of points that are determined by the cross-correlation of different pairs of antennas of the array The sky brightness distribution is reconstructed by the inverse Fourier transform of the sampled visibilities The quality of the reconstructed images strongly depends on the array configuration since it determines the sampling function and therefore the points in the Fourier Plane This work proposes a new optimization strategy for the array configuration that is based on the entropy of the distribution of the samples points in the Fourier plane A stochastic optimizer the Ant Colony Optimization employs entropy of the point distribution in the Fourier plane to iteratively refine the candidate solutions The proposed strategy was developed for the Brazilian Decimetric Array BDA a radio interferometric array that is currently being developed for solar observations at the Brazilian Institute for Space Research Configurations results corresponding to the Fourier plane coverage synthesized beam and side lobes levels are shown for an optimized BDA configuration obtained with the proposed strategy and compared to the results for a standard T array configuration that was originally proposed

Inverted electro-mechanical behaviour induced by the irreversible domain configuration transformation in (K,Na)NbO3-based ceramics

PubMed Central

Huan, Yu; Wang, Xiaohui; Koruza, Jurij; Wang, Ke; Webber, Kyle G.; Hao, Yanan; Li, Longtu

2016-01-01

Miniaturization of domains to the nanometer scale has been previously reported in many piezoelectrics with two-phase coexistence. Despite the observation of nanoscale domain configuration near the polymorphic phase transition (PPT) regionin virgin (K0.5Na0.5)NbO3 (KNN) based ceramics, it remains unclear how this domain state responds to external loads and influences the macroscopic electro-mechanical properties. To this end, the electric-field-induced and stress-induced strain curves of KNN-based ceramics over a wide compositional range across PPT were characterized. It was found that the coercive field of the virgin samples was highest in PPT region, which was related to the inhibited domain wall motion due to the presence of nanodomains. However, the coercive field was found to be the lowest in the PPT region after electrical poling. This was related to the irreversible transformation of the nanodomains into micron-sized domains during the poling process. With the similar micron-sized domain configuration for all poled ceramics, the domains in the PPT region move more easily due to the additional polarization vectors. The results demonstrate that the poling process can give rise to the irreversible domain configuration transformation and then account for the inverted macroscopic piezoelectricity in the PPT region of KNN-based ceramics. PMID:26915972

Miniature high-performance infrared spectrometer for space applications

NASA Astrophysics Data System (ADS)

Kruzelecky, Roman V.; Haddad, Emile; Wong, Brian; Lafrance, Denis; Jamroz, Wes; Ghosh, Asoke K.; Zheng, Wanping; Phong, Linh

2004-06-01

Infrared spectroscopy probes the characteristic vibrational and rotational modes of chemical bonds in molecules to provide information about both the chemical composition and the bonding configuration of a sample. The significant advantage of the Infrared spectral technique is that it can be used with minimal consumables to simultaneously detect a large variety of chemical and biochemical species with high chemical specificity. To date, relatively large Fourier Transform (FT-IR) spectrometers employing variations of the Michelson interferometer have been successfully employed in space for various IR spectroscopy applications. However, FT-IR systems are mechanically complex, bulky (> 15 kg), and require considerable processing. This paper discusses the use of advanced integrated optics and smart optical coding techniques to significantly extend the performance of miniature IR spectrometers by several orders of magnitude in sensitivity. This can provide the next-generation of compact, high-performance IR spectrometers with monolithically integrated optical systems for robust optical alignment. The entire module can weigh under 3 kg to minimize the mass penalty for space applications. Miniaturized IR spectrometers are versatile and very convenient for small and micro satellite based missions. They can be dedicated to the monitoring of the CO2 in an Earth Observation mission, to Mars exobiology exploration, as well as to vital life support in manned space system; such as the cabin air quality and the quality of the recycled water supply.

Miniature high-performance infrared spectrometer for space applications

NASA Astrophysics Data System (ADS)

Kruzelecky, Roman V.; Haddad, Emile; Wong, Brian; Lafrance, Denis; Jamroz, Wes; Ghosh, Asoke K.; Zheng, Wanping; Phong, Linh

2017-11-01

Infrared spectroscopy probes the characteristic vibrational and rotational modes of chemical bonds in molecules to provide information about both the chemical composition and the bonding configuration of a sample. The significant advantage of the Infrared spectral technique is that it can be used with minimal consumables to simultaneously detect a large variety of chemical and biochemical species with high chemical specificity. To date, relatively large Fourier Transform (FT-IR) spectrometers employing variations of the Michelson interferometer have been successfully employed in space for various IR spectroscopy applications. However, FT-IR systems are mechanically complex, bulky (> 15 kg), and require considerable processing. This paper discusses the use of advanced integrated optics and smart optical coding techniques to significantly extend the performance of miniature IR spectrometers by several orders of magnitude in sensitivity. This can provide the next generation of compact, high-performance IR spectrometers with monolithically integrated optical systems for robust optical alignment. The entire module can weigh under 3 kg to minimize the mass penalty for space applications. Miniaturized IR spectrometers are versatile and very convenient for small and micro satellite based missions. They can be dedicated to the monitoring of the CO2 in an Earth Observation mission, to Mars exobiology exploration, as well as to vital life support in manned space system; such as the cabin air quality and the quality of the recycled water supply.

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

Behnke, M. R.; Bloethe, W.G.; Bradt, M.

Wind power plants use power transformers to step plant output from the medium voltage of the collector system to the HV or EHV transmission system voltage. This paper discusses the application of these transformers with regard to the selection of winding configuration, MVA rating, impedance, loss evaluation, on-load tapchanger requirements, and redundancy.

Digital staining for histopathology multispectral images by the combined application of spectral enhancement and spectral transformation.

PubMed

Bautista, Pinky A; Yagi, Yukako

2011-01-01

In this paper we introduced a digital staining method for histopathology images captured with an n-band multispectral camera. The method consisted of two major processes: enhancement of the original spectral transmittance and the transformation of the enhanced transmittance to its target spectral configuration. Enhancement is accomplished by shifting the original transmittance with the scaled difference between the original transmittance and the transmittance estimated with m dominant principal component (PC) vectors;the m-PC vectors were determined from the transmittance samples of the background image. Transformation of the enhanced transmittance to the target spectral configuration was done using an nxn transformation matrix, which was derived by applying a least square method to the enhanced and target spectral training data samples of the different tissue components. Experimental results on the digital conversion of a hematoxylin and eosin (H&E) stained multispectral image to its Masson's trichrome stained (MT) equivalent shows the viability of the method.

Space construction system analysis study: Project systems and missions descriptions

NASA Technical Reports Server (NTRS)

1979-01-01

Three project systems are defined and summarized. The systems are: (1) a Solar Power Satellite (SPS) Development Flight Test Vehicle configured for fabrication and compatible with solar electric propulsion orbit transfer; (2) an Advanced Communications Platform configured for space fabrication and compatible with low thrust chemical orbit transfer propulsion; and (3) the same Platform, configured to be space erectable but still compatible with low thrust chemical orbit transfer propulsion. These project systems are intended to serve as configuration models for use in detailed analyses of space construction techniques and processes. They represent feasible concepts for real projects; real in the sense that they are realistic contenders on the list of candidate missions currently projected for the national space program. Thus, they represent reasonable configurations upon which to base early studies of alternative space construction processes.

The combustion of Al-CuO powder mixture under shock wave initiation of the reaction

NASA Astrophysics Data System (ADS)

Ananev, S. Yu; Yankovsky, B. D.; Dolgoborodov, A. Yu

2018-01-01

The results of experiments on monitoring of manifestations of chemical transformation of Al-CuO powder mixture as a result of shock loading are given. Speeds of shift and expansion of chemical transformation area in free space are determined. The data about structure of combustion area of are received. The temperature of combustion area is measured. The duration of chemical transformation is determined.

Synthetically chemical-electrical mechanism for controlling large scale reversible deformation of liquid metal objects

PubMed Central

Zhang, Jie; Sheng, Lei; Liu, Jing

2014-01-01

Reversible deformation of a machine holds enormous promise across many scientific areas ranging from mechanical engineering to applied physics. So far, such capabilities are still hard to achieve through conventional rigid materials or depending mainly on elastomeric materials, which however own rather limited performances and require complicated manipulations. Here, we show a basic strategy which is fundamentally different from the existing ones to realize large scale reversible deformation through controlling the working materials via the synthetically chemical-electrical mechanism (SCHEME). Such activity incorporates an object of liquid metal gallium whose surface area could spread up to five times of its original size and vice versa under low energy consumption. Particularly, the alterable surface tension based on combination of chemical dissolution and electrochemical oxidation is ascribed to the reversible shape transformation, which works much more flexible than many former deformation principles through converting electrical energy into mechanical movement. A series of very unusual phenomena regarding the reversible configurational shifts are disclosed with dominant factors clarified. This study opens a generalized way to combine the liquid metal serving as shape-variable element with the SCHEME to compose functional soft machines, which implies huge potential for developing future smart robots to fulfill various complicated tasks. PMID:25408295

Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond

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

Gasparotto, Piero; Ceriotti, Michele, E-mail: michele.ceriotti@epfl.ch

The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how they transform into one another. Here, we discuss how to use a computer to identify atomic patterns automatically, so as to provide an algorithmic definition of a bond based solely on structural information. We concentrate in particular on hydrogen bonding – a central concept to our understanding of the physical chemistry of water, biological systems, and many technologically important materials. Since the hydrogenmore » bond is a somewhat fuzzy entity that covers a broad range of energies and distances, many different criteria have been proposed and used over the years, based either on sophisticate electronic structure calculations followed by an energy decomposition analysis, or on somewhat arbitrary choices of a range of structural parameters that is deemed to correspond to a hydrogen-bonded configuration. We introduce here a definition that is univocal, unbiased, and adaptive, based on our machine-learning analysis of an atomistic simulation. The strategy we propose could be easily adapted to similar scenarios, where one has to recognize or classify structural patterns in a material or chemical compound.« less

Synthetically chemical-electrical mechanism for controlling large scale reversible deformation of liquid metal objects.

PubMed

Zhang, Jie; Sheng, Lei; Liu, Jing

2014-11-19

Reversible deformation of a machine holds enormous promise across many scientific areas ranging from mechanical engineering to applied physics. So far, such capabilities are still hard to achieve through conventional rigid materials or depending mainly on elastomeric materials, which however own rather limited performances and require complicated manipulations. Here, we show a basic strategy which is fundamentally different from the existing ones to realize large scale reversible deformation through controlling the working materials via the synthetically chemical-electrical mechanism (SCHEME). Such activity incorporates an object of liquid metal gallium whose surface area could spread up to five times of its original size and vice versa under low energy consumption. Particularly, the alterable surface tension based on combination of chemical dissolution and electrochemical oxidation is ascribed to the reversible shape transformation, which works much more flexible than many former deformation principles through converting electrical energy into mechanical movement. A series of very unusual phenomena regarding the reversible configurational shifts are disclosed with dominant factors clarified. This study opens a generalized way to combine the liquid metal serving as shape-variable element with the SCHEME to compose functional soft machines, which implies huge potential for developing future smart robots to fulfill various complicated tasks.

Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond.

PubMed

Gasparotto, Piero; Ceriotti, Michele

2014-11-07

The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how they transform into one another. Here, we discuss how to use a computer to identify atomic patterns automatically, so as to provide an algorithmic definition of a bond based solely on structural information. We concentrate in particular on hydrogen bonding--a central concept to our understanding of the physical chemistry of water, biological systems, and many technologically important materials. Since the hydrogen bond is a somewhat fuzzy entity that covers a broad range of energies and distances, many different criteria have been proposed and used over the years, based either on sophisticate electronic structure calculations followed by an energy decomposition analysis, or on somewhat arbitrary choices of a range of structural parameters that is deemed to correspond to a hydrogen-bonded configuration. We introduce here a definition that is univocal, unbiased, and adaptive, based on our machine-learning analysis of an atomistic simulation. The strategy we propose could be easily adapted to similar scenarios, where one has to recognize or classify structural patterns in a material or chemical compound.

Synthetically chemical-electrical mechanism for controlling large scale reversible deformation of liquid metal objects

NASA Astrophysics Data System (ADS)

Zhang, Jie; Sheng, Lei; Liu, Jing

2014-11-01

Reversible deformation of a machine holds enormous promise across many scientific areas ranging from mechanical engineering to applied physics. So far, such capabilities are still hard to achieve through conventional rigid materials or depending mainly on elastomeric materials, which however own rather limited performances and require complicated manipulations. Here, we show a basic strategy which is fundamentally different from the existing ones to realize large scale reversible deformation through controlling the working materials via the synthetically chemical-electrical mechanism (SCHEME). Such activity incorporates an object of liquid metal gallium whose surface area could spread up to five times of its original size and vice versa under low energy consumption. Particularly, the alterable surface tension based on combination of chemical dissolution and electrochemical oxidation is ascribed to the reversible shape transformation, which works much more flexible than many former deformation principles through converting electrical energy into mechanical movement. A series of very unusual phenomena regarding the reversible configurational shifts are disclosed with dominant factors clarified. This study opens a generalized way to combine the liquid metal serving as shape-variable element with the SCHEME to compose functional soft machines, which implies huge potential for developing future smart robots to fulfill various complicated tasks.

Potential energy landscape of the apparent first-order phase transition between low-density and high-density amorphous ice.

PubMed

Giovambattista, Nicolas; Sciortino, Francesco; Starr, Francis W; Poole, Peter H

2016-12-14

The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics to describe supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) at different temperatures. We employ the ST2 water model for which the LDA-HDA transformations are remarkably sharp, similar to what is observed in experiments, and reminiscent of a first-order phase transition. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that low-density liquid (LDL) configurations are located in the same megabasin as LDA, and that high-density liquid (HDL) configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid is different from the path followed by the amorphous solid. At higher pressure, we also study the liquid-to-ice-VII first-order phase transition, and find that the behavior of the PEL properties across this transition is qualitatively similar to the changes found during the LDA-HDA transformation. This similarity supports the interpretation that the LDA-HDA transformation is a first-order phase transition between out-of-equilibrium states. Finally, we compare the PEL properties explored during the LDA-HDA transformations in ST2 water with those reported previously for SPC/E water, for which the LDA-HDA transformations are rather smooth. This comparison illuminates the previous work showing that, at accessible computer times scales, a liquid-liquid phase transition occurs in the case of ST2 water, but not for SPC/E water.

Potential energy landscape of the apparent first-order phase transition between low-density and high-density amorphous ice

NASA Astrophysics Data System (ADS)

Giovambattista, Nicolas; Sciortino, Francesco; Starr, Francis W.; Poole, Peter H.

2016-12-01

The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics to describe supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) at different temperatures. We employ the ST2 water model for which the LDA-HDA transformations are remarkably sharp, similar to what is observed in experiments, and reminiscent of a first-order phase transition. Our results are consistent with the view that LDA and HDA configurations are associated with two distinct regions (megabasins) of the PEL that are separated by a potential energy barrier. At higher temperature, we find that low-density liquid (LDL) configurations are located in the same megabasin as LDA, and that high-density liquid (HDL) configurations are located in the same megabasin as HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations occur along paths that interconnect these two megabasins, but that the path followed by the liquid is different from the path followed by the amorphous solid. At higher pressure, we also study the liquid-to-ice-VII first-order phase transition, and find that the behavior of the PEL properties across this transition is qualitatively similar to the changes found during the LDA-HDA transformation. This similarity supports the interpretation that the LDA-HDA transformation is a first-order phase transition between out-of-equilibrium states. Finally, we compare the PEL properties explored during the LDA-HDA transformations in ST2 water with those reported previously for SPC/E water, for which the LDA-HDA transformations are rather smooth. This comparison illuminates the previous work showing that, at accessible computer times scales, a liquid-liquid phase transition occurs in the case of ST2 water, but not for SPC/E water.

Development and modeling of self-deployable structures

NASA Astrophysics Data System (ADS)

Neogi, Depankar

Deployable space structures are prefabricated structures which can be transformed from a closed, compact configuration to a predetermined expanded form in which they are stable and can bear loads. The present research effort investigates a new family of deployable structures, called the Self-Deployable Structures (SDS). Unlike other deployable structures, which have rigid members, the SDS members are flexible while the connecting joints are rigid. The joints store the predefined geometry of the deployed structure in the collapsed state. The SDS is stress-free in both deployed and collapsed configurations and results in a self-standing structure which acquires its structural properties after a chemical reaction. Reliability of deployment is one of the most important features of the SDS, since it does not rely on mechanisms that can lock during deployment. The unit building block of these structures is the self-deployable structural element (SDSE). Several SDSE members can be linked to generate a complex building block such as a triangular or a tetrahedral structure. Different SDSE and SDS concepts are investigated in the research work, and the performance of SDS's are experimentally and theoretically explored. Triangular and tetrahedral prototype SDS have been developed and presented. Theoretical efforts include modeling the behavior of 2-dimensional SDSs. Using this design tool, engineers can study the effects of different packing configurations and deployment sequence; and perform optimization on the collapsed state of a structure with different external constraints. The model also predicts if any lockup or entanglement occurs during deployment.

MICROBIAL TRANSFORMATION RATE CONSTANTS OF STRUCTURALLY DIVERSE MAN-MADE CHEMICALS

EPA Science Inventory

To assist in estimating microbially mediated transformation rates of man-made chemicals from their chemical structures, all second order rate constants that have been measured under conditions that make the values comparable have been extracted from the literature and combined wi...

[Development method of healthcare information system integration based on business collaboration model].

PubMed

Li, Shasha; Nie, Hongchao; Lu, Xudong; Duan, Huilong

2015-02-01

Integration of heterogeneous systems is the key to hospital information construction due to complexity of the healthcare environment. Currently, during the process of healthcare information system integration, people participating in integration project usually communicate by free-format document, which impairs the efficiency and adaptability of integration. A method utilizing business process model and notation (BPMN) to model integration requirement and automatically transforming it to executable integration configuration was proposed in this paper. Based on the method, a tool was developed to model integration requirement and transform it to integration configuration. In addition, an integration case in radiology scenario was used to verify the method.

Electromagnetic pulse distortion in living tissue.

PubMed

Lepelaars, E S

1996-05-01

Insight into the distortion of electromagnetic (EM) signals in living tissue is important for optimising medical applications. To obtain this insight, field calculations have been carried out for a plane-stratified configuration of air, skin, fat, muscle and bone tissue. In this configuration, an EM field is generated by a prescribed pulsed current in a circular loop. Debye dispersion models have been developed for the description of the permittivity of the tissues. The field problem is solved analytically with the aid of a temporal Fourier transformation and a spatial Hankel transformation. The corresponding inverse transformations have been carried out numerically. To demonstrate the influences of stratification and dispersion separately, the EM fields in the stratified configuration, in a completely muscle-filled space and in vacuum are compared. Two different pulses have been considered; narrow and wide. It emerges that dispersion results in a retardation and an attenuation of the field. Stratification causes additional fluctuations of the time-dependent field. Furthermore, the conductivity of tissue at high frequencies is mainly determined by its water content. Tissues with high water content, like muscle and skin, exhibit higher conductivity at high frequencies than fat and bone. Muscle and skin tissue therefore behave as low-pass filters to EM signals.

Matrix Synthesis of Graphene on a Diamond Surface and Its Simulation

NASA Astrophysics Data System (ADS)

Alekseev, N. I.

2018-07-01

A quantum-chemical simulation is performed for the transformation of the upper sublayer of carbon atoms in the lattice of single-crystal diamond into a flat graphene lattice under the influence of the atoms of a molten copper film on the diamond surface. It is established that the stable system configuration corresponds to the thermally activated motion of carbon atoms in the lower sublayer of the interface diamond layer to the position of graphene, i.e., at the same level as the atoms of the upper sublayer. The energy gain in comparison to the noninteracting subsystems of the copper and diamond atoms is approximately 0.7 eV per atom of the lower sublayer. The maximum size of the resulting graphene film is estimated and a possible mechanism for its rupture is considered.

Constituents of Senecio chionophilus with potential antitubercular activity.

PubMed

Gu, Jian-Qiao; Wang, Yuehong; Franzblau, Scott G; Montenegro, Gloria; Timmermann, Barbara N

2004-09-01

Two new sesquiterpenoids, (1S,4S,5R,10R)-1-hydroxy-6-isobutyryloxy-10H-9-oxofuranoeremophilane (1) and 1alpha-hydroxy-6beta-(2xi-methylbutyryloxy)-10alphaH-9-oxofuranoeremophilane (2), along with 21 known constituents, were isolated from the n-hexane and dichloromethane extracts of the above-ground biomass and roots of Senecio chionophilus. The structures of 1 and 2 were elucidated on the basis of spectroscopic evidence and chemical transformation methods. The absolute configuration of 1 was determined by Mosher ester methodology. All of the isolates were evaluated for their antitubercular potential against Mycobacterium tuberculosis in a microplate Alamar Blue assay. Compound 2, 6beta-angeloyloxy-1alpha-hydroxy-10alphaH-9-oxofuranoeremophilane (3), and 4'-hydroxyacetophenone (6) exhibited mild antitubercular activity at minimum inhibitory concentrations of 119, 114, and 121 microg/mL, respectively.

Contra-Thermodynamic, Photocatalytic E→Z Isomerization of Styrenyl Boron Species: Vectors to Facilitate Exploration of Two-Dimensional Chemical Space.

PubMed

Molloy, John J; Metternich, Jan B; Daniliuc, Constantin G; Watson, Allan J B; Gilmour, Ryan

2018-03-12

Designing strategies to access stereodefined olefinic organoboron species is an important synthetic challenge. Despite significant advances, there is a striking paucity of routes to Z-α-substituted styrenyl organoborons. Herein, this strategic imbalance is redressed by exploiting the polarity of the C(sp 2 )-B bond to activate the neighboring π system, thus enabling a mild, traceless photocatalytic isomerization of readily accessible E-α-substituted styrenyl BPins to generate the corresponding Z-isomers with high fidelity. Preliminary validation of this contra-thermodynamic E→Z isomerization is demonstrated in a series of stereoretentive transformations to generate Z-configured trisubstituted alkenes, as well as in a concise synthesis of the anti-tumor agent Combretastatin A4. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The role of chemicals and radiation in the etiology of cancer

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

Huberman, E.; Barr, S.H.

In this volume, investigators consider the mechanisms of oncogenesis, cell transformation, and carcinogen metabolism and present new findings on chemical and radiation carcinogenesis and chemically induced mutagenesis and chromosomal changes. As background to the studies of chemical and radiation carcinogenesis, the book surveys knowledge of cell transformation and carcinogen metabolism. Among the topics reviewed are the transforming genes involved in human malignancy, the genetics and epigenetics of neoplasia, and the single-hit and multi-hit concepts of hepatocarcinogenesis. Also examined are organ, species, and interindividual differences in carcinogen metabolism; chemical and biochemical dosimetry of genotoxic chemical exposure; and the role of pharmacokineticsmore » and DNA dosimetry in relating in vitro to in vivo actions of N-nitroso compounds.« less

Organo- and nano-catalyst in greener reaction medium: Microwave-assisted expedient synthesis of fine chemicals

EPA Science Inventory

The use of emerging microwave (MW) -assisted chemistry techniques is dramatically reducing chemical waste and reaction times in several organic syntheses and chemical transformations. A brief account of our experiences in developing MW-assisted organic transformations, which invo...

COMPARISON OF MICROBIAL TRANSFORMATION RATE COEFFICIENTS OF XENOBIOTIC CHEMICALS BETWEEN FIELD-COLLECTED AND LABORATORY MICROCOSM MICROBIOTA

EPA Science Inventory

Two second-order transformation rate coefficients--kb, based on total plate counts, and kA, based on periphyton-colonized surface areas--were used to compare xenobiotic chemical transformation by laboratory-developed (microcosm) and by field-collected microbiota. Similarity of tr...

Beamforming strategy of ULA and UCA sensor configuration in multistatic passive radar

NASA Astrophysics Data System (ADS)

Hossa, Robert

2009-06-01

A Beamforming Network (BN) concept of Uniform Linear Array (ULA) and Uniform Circular Array (UCA) dipole configuration designed to multistatic passive radar is considered in details. In the case of UCA configuration, computationally efficient procedure of beamspace transformation from UCA to virtual ULA configuration with omnidirectional coverage is utilized. If effect, the idea of the proposed solution is equivalent to the techniques of antenna array factor shaping dedicated to ULA structure. Finally, exemplary results from the computer software simulations of elaborated spatial filtering solutions to reference and surveillance channels are provided and discussed.

Configurable unitary transformations and linear logic gates using quantum memories.

PubMed

Campbell, G T; Pinel, O; Hosseini, M; Ralph, T C; Buchler, B C; Lam, P K

2014-08-08

We show that a set of optical memories can act as a configurable linear optical network operating on frequency-multiplexed optical states. Our protocol is applicable to any quantum memories that employ off-resonant Raman transitions to store optical information in atomic spins. In addition to the configurability, the protocol also offers favorable scaling with an increasing number of modes where N memories can be configured to implement arbitrary N-mode unitary operations during storage and readout. We demonstrate the versatility of this protocol by showing an example where cascaded memories are used to implement a conditional cz gate.

Institute for Atom-Efficient Chemical Transformations Energy Frontier

Science.gov Websites

Synthesis Search Argonne ... Search Argonne Home > Institute for Atom-Efficient Chemical Transformations Synthesis Characterization Computational Studies Evaluation and Mechanisms/Catalytic Experimentation Using

Image-based spectroscopy for environmental monitoring

NASA Astrophysics Data System (ADS)

Bachmakov, Eduard; Molina, Carolyn; Wynne, Rosalind

2014-03-01

An image-processing algorithm for use with a nano-featured spectrometer chemical agent detection configuration is presented. The spectrometer chip acquired from Nano-Optic DevicesTM can reduce the size of the spectrometer down to a coin. The nanospectrometer chip was aligned with a 635nm laser source, objective lenses, and a CCD camera. The images from a nanospectrometer chip were collected and compared to reference spectra. Random background noise contributions were isolated and removed from the diffraction pattern image analysis via a threshold filter. Results are provided for the image-based detection of the diffraction pattern produced by the nanospectrometer. The featured PCF spectrometer has the potential to measure optical absorption spectra in order to detect trace amounts of contaminants. MATLAB tools allow for implementation of intelligent, automatic detection of the relevant sub-patterns in the diffraction patterns and subsequent extraction of the parameters using region-detection algorithms such as the generalized Hough transform, which detects specific shapes within the image. This transform is a method for detecting curves by exploiting the duality between points on a curve and parameters of that curve. By employing this imageprocessing technique, future sensor systems will benefit from new applications such as unsupervised environmental monitoring of air or water quality.

A new method for computing the gyrocenter orbit in the tokamak configuration

NASA Astrophysics Data System (ADS)

Xu, Yingfeng

2013-10-01

Gyrokinetic theory is an important tool for studying the long-time behavior of magnetized plasmas in Tokamaks. The gyrocenter trajectory determined by the gyrocenter equations of motion can be computed by using a special kind of the Lie-transform perturbation method. The corresponding Lie-transform called I-transform makes that the transformed equations of motion have the same form as the unperturbed ones. The gyrocenter trajectory in short time is divided into two parts. One is along the unperturbed orbit. The other one, which is related to perturbation, is determined by the I-transform generating vector. The numerical gyrocenter orbit code based on this new method has been developed in the tokamak configuration and benchmarked with the other orbit code in some simple cases. Furthermore, it is clearly demonstrated that this new method for computing gyrocenter orbit is equivalent to the gyrocenter Hamilton equations of motion up to the second order in timestep. The new method can be applied to the gyrokinetic simulation. The gyrocenter orbit of the unperturbed part determined by the equilibrium fields can be computed previously in the gyrokinetic simulation, and the corresponding time consumption is neglectable.

Unified transform architecture for AVC, AVS, VC-1 and HEVC high-performance codecs

NASA Astrophysics Data System (ADS)

Dias, Tiago; Roma, Nuno; Sousa, Leonel

2014-12-01

A unified architecture for fast and efficient computation of the set of two-dimensional (2-D) transforms adopted by the most recent state-of-the-art digital video standards is presented in this paper. Contrasting to other designs with similar functionality, the presented architecture is supported on a scalable, modular and completely configurable processing structure. This flexible structure not only allows to easily reconfigure the architecture to support different transform kernels, but it also permits its resizing to efficiently support transforms of different orders (e.g. order-4, order-8, order-16 and order-32). Consequently, not only is it highly suitable to realize high-performance multi-standard transform cores, but it also offers highly efficient implementations of specialized processing structures addressing only a reduced subset of transforms that are used by a specific video standard. The experimental results that were obtained by prototyping several configurations of this processing structure in a Xilinx Virtex-7 FPGA show the superior performance and hardware efficiency levels provided by the proposed unified architecture for the implementation of transform cores for the Advanced Video Coding (AVC), Audio Video coding Standard (AVS), VC-1 and High Efficiency Video Coding (HEVC) standards. In addition, such results also demonstrate the ability of this processing structure to realize multi-standard transform cores supporting all the standards mentioned above and that are capable of processing the 8k Ultra High Definition Television (UHDTV) video format (7,680 × 4,320 at 30 fps) in real time.

Isospectrals of non-uniform Rayleigh beams with respect to their uniform counterparts

PubMed Central

Ganguli, Ranjan

2018-01-01

In this paper, we look for non-uniform Rayleigh beams isospectral to a given uniform Rayleigh beam. Isospectral systems are those that have the same spectral properties, i.e. the same free vibration natural frequencies for a given boundary condition. A transformation is proposed that converts the fourth-order governing differential equation of non-uniform Rayleigh beam into a uniform Rayleigh beam. If the coefficients of the transformed equation match with those of the uniform beam equation, then the non-uniform beam is isospectral to the given uniform beam. The boundary-condition configuration should be preserved under this transformation. We present the constraints under which the boundary configurations will remain unchanged. Frequency equivalence of the non-uniform beams and the uniform beam is confirmed by the finite-element method. For the considered cases, examples of beams having a rectangular cross section are presented to show the application of our analysis. PMID:29515879

Rolled-up transformer structure for a radiofrequency integrated circuit (RFIC)

DOEpatents

Li, Xiuling; Huang, Wen

2016-05-03

A rolled-up transformer structure comprises a multilayer sheet having a rolled configuration comprising multiple turns about a longitudinal axis. The multilayer sheet comprises more than one conductive pattern layer on a strain-relieved layer, including a first conductive film and a second conductive film separated from the first conductive film in a thickness direction. The first conductive film comprises an even number of primary conductive strips, where each primary conductive strip has a length extending in the rolling direction, and the second conductive film comprises an even number of secondary conductive strips, where each secondary conductive strip has a length extending in the rolling direction. In the rolled configuration, turns of the primary conductive strips and turns of the secondary conductive strips wrap around the longitudinal axis. The primary conductive strips serve as a primary winding and the secondary conductive strips serve as a secondary winding of the rolled-up transformer structure.

Electromagnetic modelling of Raman enhancement from nanoscale substrates: a route to estimation of the magnitude of the chemical enhancement mechanism in SERS.

PubMed

Brown, Richard J C; Wang, Jian; Tantra, Ratna; Yardley, Rachel E; Milton, Martin J T

2006-01-01

Despite widespread use for more than two decades, the SERS phenomenon has defied accurate physical and chemical explanation. The relative contributions from electronic and chemical mechanisms are difficult to quantify and are often not reproduced under nominally similar experimental conditions. This work has used electromagnetic modelling to predict the Raman enhancement expected from three configurations: metal nanoparticles, structured metal surfaces, and sharp metal tips interacting with metal surfaces. In each case, parameters such as artefact size, artefact separation and incident radiation wavelength have been varied and the resulting electromagnetic field modelled. This has yielded an electromagnetic description of these configurations with predictions of the maximum expected Raman enhancement, and hence a prediction of the optimum substrate configuration for the SERS process. When combined with experimental observations of the dependence of Raman enhancement with changing ionic strength, the modelling results have allowed a novel estimate of the size of the chemical enhancement mechanism to be produced.

A hybrid video codec based on extended block sizes, recursive integer transforms, improved interpolation, and flexible motion representation

NASA Astrophysics Data System (ADS)

Karczewicz, Marta; Chen, Peisong; Joshi, Rajan; Wang, Xianglin; Chien, Wei-Jung; Panchal, Rahul; Coban, Muhammed; Chong, In Suk; Reznik, Yuriy A.

2011-01-01

This paper describes video coding technology proposal submitted by Qualcomm Inc. in response to a joint call for proposal (CfP) issued by ITU-T SG16 Q.6 (VCEG) and ISO/IEC JTC1/SC29/WG11 (MPEG) in January 2010. Proposed video codec follows a hybrid coding approach based on temporal prediction, followed by transform, quantization, and entropy coding of the residual. Some of its key features are extended block sizes (up to 64x64), recursive integer transforms, single pass switched interpolation filters with offsets (single pass SIFO), mode dependent directional transform (MDDT) for intra-coding, luma and chroma high precision filtering, geometry motion partitioning, adaptive motion vector resolution. It also incorporates internal bit-depth increase (IBDI), and modified quadtree based adaptive loop filtering (QALF). Simulation results are presented for a variety of bit rates, resolutions and coding configurations to demonstrate the high compression efficiency achieved by the proposed video codec at moderate level of encoding and decoding complexity. For random access hierarchical B configuration (HierB), the proposed video codec achieves an average BD-rate reduction of 30.88c/o compared to the H.264/AVC alpha anchor. For low delay hierarchical P (HierP) configuration, the proposed video codec achieves an average BD-rate reduction of 32.96c/o and 48.57c/o, compared to the H.264/AVC beta and gamma anchors, respectively.

On adiabatic pair potentials of highly charged colloid particles

NASA Astrophysics Data System (ADS)

Sogami, Ikuo S.

2018-03-01

Generalizing the Debye-Hückel formalism, we develop a new mean field theory for adiabatic pair potentials of highly charged particles in colloid dispersions. The unoccupied volume and the osmotic pressure are the key concepts to describe the chemical and thermodynamical equilibrium of the gas of small ions in the outside region of all of the colloid particles. To define the proper thermodynamic quantities, it is postulated to take an ensemble averaging with respect to the particle configurations in the integrals for their densities consisting of the electric potential satisfying a set of equations that are derived by linearizing the Poisson-Boltzmann equation. With the Fourier integral representation of the electric potential, we calculate first the internal electric energy of the system from which the Helmholtz free energy is obtained through the Legendre transformation. Then, the Gibbs free energy is calculated using both ways of the Legendre transformation with respect to the unoccupied volume and the summation of chemical potentials. The thermodynamic functions provide three types of pair potentials, all of which are inversely proportional to the fraction of the unoccupied volume. At the limit when the fraction factor reduces to unity, the Helmholtz pair potential turns exactly into the well known Derjaguin-Landau-Verwey-Overbeek repulsive potential. The Gibbs pair potential possessing a medium-range strong repulsive part and a long-range weak attractive tail can explain the Schulze-Hardy rule for coagulation in combination with the van der Waals-London potential and describes a rich variety of phenomena of phase transitions observed in the dilute dispersions of highly charged particles.

Transforming PC Power Supplies into Smart Car Battery Conditioners

ERIC Educational Resources Information Center

Rodriguez-Ascariz, J. M.; Boquete-Vazquez, L.

2011-01-01

This paper describes a laboratory project consisting of a PC power supply modification into an intelligent car-battery conditioner with both wireless and wired networking capabilities. Adding a microcontroller to an average PC power supply transforms it into a flexible, intelligent device that can be configured and that is suitable to keep car…

Hypofolins A - L, ent-Labdane Diterpenoids from the Roots of Hypoestes phyllostachya 'Pink Splash'.

PubMed

Cheng, Bin; Ding, Lin-Fen; Yan, Tong; Xie, Zhang-Qiao; Zhang, Zhi-Jun; Song, Liu-Dong; Wu, Xing-De; Zhao, Qin-Shi

2018-06-01

Twelve new ent-labdane diterpenoids, hypofolins A - F (1 - 6) and hypofolins G - L (7a/7b, 8a/8b, and 9a/9b), were isolated from the roots of Hypoestes phyllostachya 'Pink Splash'. Their structures were elucidated by extensive 1D- and 2D-NMR spectroscopic and HR-MS data. The absolute configurations of 1, 2, 5, and 7a/7b were determined by single crystal X-ray diffraction and ECD analysis, as well as chemical transformations. Compounds 7a/7b, 8a/8b, and 9a/9b were isolated as three pairs of interconverting mixture of two isomers between ketone and hemiketal types. Compound 1 showed weak cytotoxicity against SMMC-7721 cell line with IC 50 value of 31.40 μm. © 2018 Wiley-VHCA AG, Zurich, Switzerland.

Soil bed reactor work of the Environmental Research Lab. of the University of Arizona in support of the research and development of Biosphere 2

NASA Technical Reports Server (NTRS)

Frye, Robert

1990-01-01

Research at the Environmental Research Lab in support of Biosphere 2 was both basic and applied in nature. One aspect of the applied research involved the use of biological reactors for the scrubbing of trace atmospheric organic contaminants. The research involved a quantitative study of the efficiency of operation of Soil Bed Reactors (SBR) and the optimal operating conditions for contaminant removal. The basic configuration of a SBR is that air is moved through a living soil that supports a population of plants. Upon exposure to the soil, contaminants are either passively adsorbed onto the surface of soil particles, chemically transformed in the soil to usable compounds that are taken up by the plants or microbes as a metabolic energy source and converted to CO2 and water.

N-Methyl Inversion and Accurate Equilibrium Structures in Alkaloids: Pseudopelletierine.

PubMed

Vallejo-López, Montserrat; Écija, Patricia; Vogt, Natalja; Demaison, Jean; Lesarri, Alberto; Basterretxea, Francisco J; Cocinero, Emilio J

2017-11-21

A rotational spectroscopy investigation has resolved the conformational equilibrium and structural properties of the alkaloid pseudopelletierine. Two different conformers, which originate from inversion of the N-methyl group from an axial to an equatorial position, have been unambiguously identified in the gas phase, and nine independent isotopologues have been recorded by Fourier-transform microwave spectroscopy in a jet expansion. Both conformers share a chair-chair configuration of the two bridged six-membered rings. The conformational equilibrium is displaced towards the axial form, with a relative population in the supersonic jet of N axial /N equatorial ≈2/1. An accurate equilibrium structure has been determined by using the semiexperimental mixed-estimation method and alternatively computed by quantum-chemical methods up to the coupled-cluster level of theory. A comparison with the N-methyl inversion equilibria in related tropanes is also presented. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Risk Assessment of Power System considering the CPS of Transformers

NASA Astrophysics Data System (ADS)

Zhou, Long; Peng, Zewu; Liu, Xindong; Li, Canbing; Chen, Can

2018-02-01

This paper constructs a risk assessment framework of power system for device-level information security, analyzes the typical protection configuration of power transformers, and takes transformer gas protection and differential protection as examples to put forward a method that analyzes the cyber security in electric power system, which targets transformer protection parameters. We estimate the risk of power system accounting for the cyber security of transformer through utilizing Monte Carlo method and two indexes, which are the loss of load probability and the expected demand not supplied. The proposed approach is tested with IEEE 9 bus system and IEEE 118 bus system.

PROXIMAL: a method for Prediction of Xenobiotic Metabolism.

PubMed

Yousofshahi, Mona; Manteiga, Sara; Wu, Charmian; Lee, Kyongbum; Hassoun, Soha

2015-12-22

Contamination of the environment with bioactive chemicals has emerged as a potential public health risk. These substances that may cause distress or disease in humans can be found in air, water and food supplies. An open question is whether these chemicals transform into potentially more active or toxic derivatives via xenobiotic metabolizing enzymes expressed in the body. We present a new prediction tool, which we call PROXIMAL (Prediction of Xenobiotic Metabolism) for identifying possible transformation products of xenobiotic chemicals in the liver. Using reaction data from DrugBank and KEGG, PROXIMAL builds look-up tables that catalog the sites and types of structural modifications performed by Phase I and Phase II enzymes. Given a compound of interest, PROXIMAL searches for substructures that match the sites cataloged in the look-up tables, applies the corresponding modifications to generate a panel of possible transformation products, and ranks the products based on the activity and abundance of the enzymes involved. PROXIMAL generates transformations that are specific for the chemical of interest by analyzing the chemical's substructures. We evaluate the accuracy of PROXIMAL's predictions through case studies on two environmental chemicals with suspected endocrine disrupting activity, bisphenol A (BPA) and 4-chlorobiphenyl (PCB3). Comparisons with published reports confirm 5 out of 7 and 17 out of 26 of the predicted derivatives for BPA and PCB3, respectively. We also compare biotransformation predictions generated by PROXIMAL with those generated by METEOR and Metaprint2D-react, two other prediction tools. PROXIMAL can predict transformations of chemicals that contain substructures recognizable by human liver enzymes. It also has the ability to rank the predicted metabolites based on the activity and abundance of enzymes involved in xenobiotic transformation.

Hyperfine Structure Constants of Energetically High-lying Levels of Odd Parity of Atomic Vanadium

NASA Astrophysics Data System (ADS)

Güzelçimen, F.; Yapıcı, B.; Demir, G.; Er, A.; Öztürk, I. K.; Başar, Gö.; Kröger, S.; Tamanis, M.; Ferber, R.; Docenko, D.; Başar, Gü.

2014-09-01

High-resolution Fourier transform spectra of a vanadium-argon plasma have been recorded in the wavelength range of 365-670 nm (15,000-27,400 cm-1). Optical bandpass filters were used in the experimental setup to enhance the sensitivity of the Fourier transform spectrometer. In total, 138 atomic vanadium spectral lines showing resolved or partially resolved hyperfine structure have been analyzed to determine the magnetic dipole hyperfine structure constants A of the involved energy levels. One of the investigated lines has not been previously classified. As a result, the magnetic dipole hyperfine structure constants A for 90 energy levels are presented: 35 of them belong to the configuration 3d 34s4p and 55 to the configuration 3d 44p. Of these 90 constants, 67 have been determined for the first time, with 23 corresponding to the configuration 3d 34s4p and 44 to 3d 44p.

Chemical and biochemical thermodynamics: Is it time for a reunification?

PubMed

Iotti, Stefano; Raff, Lionel; Sabatini, Antonio

2017-02-01

The thermodynamics of chemical reactions in which all species are explicitly considered with atoms and charge balanced is compared with the transformed thermodynamics generally used to treat biochemical reactions where atoms and charges are not balanced. The transformed thermodynamic quantities suggested by Alberty are obtained by execution of Legendre transformation of the usual thermodynamic potentials. The present analysis demonstrates that the transformed values for Δ r G' 0 and Δ r H' 0 can be obtained directly without performing Legendre transformations by simply writing the chemical reactions with all the pseudoisomers explicitly included and charges balanced. The appropriate procedures for computing the stoichiometric coefficients for the pseudoisomers are fully explained by means of an example calculation for the biochemical ATP hydrolysis reaction. It is concluded that the analysis has reunited the "two separate worlds" of conventional thermodynamics and transformed thermodynamics. In addition, it is also shown that the value of the conditional Gibbs energy of reaction, Δ r G', for a biochemical reaction is the same of the value of Δ r G for any chemical reaction involving pseudoisomers of the biochemical reagents. Copyright © 2016 Elsevier B.V. All rights reserved.

Sorption, photodegradation, and chemical transformation of naproxen and ibuprofen in soils and water.

PubMed

Vulava, Vijay M; Cory, Wendy C; Murphey, Virginia L; Ulmer, Candice Z

2016-09-15

Pharmaceutically active compounds (PhACs) are released into the environment where they undergo soil sorption, photodegradation, and chemical transformation into structurally similar compounds. Here we report on studies of naproxen (NAP) and ibuprofen (IBP), two widely-used nonsteroidal anti-inflammatory drugs (NSAIDS), in soils and water. Organic matter (OM) was observed to play an important role in each of these processes. Sorption was observed to be stronger and nonlinear in higher OM soils while weaker but still significant in lower OM, higher clay soils; the amphiphilic nature of these two PhACs combined with the complex charged and nonpolar surfaces available in the soil was observed to control the sorption behavior. Simulated solar photodegradation rates of NAP and IBP in water were observed to change in the presence of humic acid or fulvic acid. Structural analogs of each compound were observed as the result of chemical transformation in both photoexposed aqueous solutions and non-photoexposed soil. Two of these transformation products were detected as both soil and photo transformation products for both PhACs. OM was observed to influence the chemical transformation of both pharmaceuticals. Copyright © 2016 Elsevier B.V. All rights reserved.

Quinones from plants of northeastern Brazil: structural diversity, chemical transformations, NMR data and biological activities.

PubMed

Lemos, Telma L G; Monte, Francisco J Q; Santos, Allana Kellen L; Fonseca, Aluisio M; Santos, Hélcio S; Oliveira, Mailcar F; Costa, Sonia M O; Pessoa, Otilia D L; Braz-Filho, Raimundo

2007-05-20

The present review focus in quinones found in species of Brazilian northeastern Capraria biflora, Lippia sidoides, Lippia microphylla and Tabebuia serratifolia. The review cover ethnopharmacological aspects including photography of species, chemical structure feature, NMR datea and biological properties. Chemical transformations of lapachol to form enamine derivatives and biological activities are discussed.

Transformation formulas relating geodetic coordinates to a tangent to Earth, plane coordinate system

NASA Technical Reports Server (NTRS)

Credeur, L.

1981-01-01

Formulas and their approximation were developed to map geodetic position to an Earth tangent plane with an airport centered rectangular coordinate system. The transformations were developed for use in a terminal area air traffic model with deterministic aircraft traffic. The exact configured vehicle's approximation equations used in their precision microwave landing system navigation experiments.

(+)-Ascosalitoxin and vermelhotin, a calmodulin inhibitor, from an endophytic fungus isolated from Hintonia latiflora.

PubMed

Leyte-Lugo, Martha; González-Andrade, Martín; González, María del Carmen; Glenn, Anthony E; Cerda-García-Rojas, Carlos M; Mata, Rachel

2012-09-28

Chemical investigation of the endophytic MEXU 26343, isolated from the medicinal plant Hintonia latiflora, yielded the known polyketide vermelhotin (1) and a new salicylic aldehyde derivative, namely, 9S,11R-(+)-ascosalitoxin (2). The structure and absolute configuration of the new compound were established through extensive NMR spectroscopy and molecular modeling calculations at the DFT B3LYP/DGDZVP level, which included the comparison between theoretical and experimental optical rotation values. In addition, chemical transformations of 2 yielded suitable derivatives for NOESY and (1)H-(1)H NMR coupling constant analyses, which reinforce the stereochemical assignment. The potential affinity of 1 and 2 with (Ca(2+))(4)-hCaM in solution was measured using the fluorescent biosensor hCaM M124C-mBBr. The results showed that 1 bound to the protein with a dissociation constant (K(d)) of 0.25 ± 0.04 μM, close to that of chlorpromazine (K(d) = 0.64 ± 0.03 μM), a classical CaM inhibitor. The stoichiometry ratio of 1 to (Ca(2+))(4)-hCaM was 1:4, similar to other well-known CaM ligands.

Effect of oxygen plasma on field emission characteristics of single-wall carbon nanotubes grown by plasma enhanced chemical vapour deposition system

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

Kumar, Avshish; Parveen, Shama; Husain, Samina

2014-02-28

Field emission properties of single wall carbon nanotubes (SWCNTs) grown on iron catalyst film by plasma enhanced chemical vapour deposition system were studied in diode configuration. The results were analysed in the framework of Fowler-Nordheim theory. The grown SWCNTs were found to be excellent field emitters, having emission current density higher than 20 mA/cm{sup 2} at a turn-on field of 1.3 V/μm. The as grown SWCNTs were further treated with Oxygen (O{sub 2}) plasma for 5 min and again field emission characteristics were measured. The O{sub 2} plasma treated SWCNTs have shown dramatic improvement in their field emission properties with emission current densitymore » of 111 mA/cm{sup 2} at a much lower turn on field of 0.8 V/μm. The as grown as well as plasma treated SWCNTs were also characterized by various techniques, such as scanning electron microscopy, high resolution transmission electron microscopy, Raman spectroscopy, and Fourier transform infrared spectroscopy before and after O{sub 2} plasma treatment and the findings are being reported in this paper.« less

Stereochemistry of C18 monounsaturated cork suberin acids determined by spectroscopic techniques including (1) H-NMR multiplet analysis of olefinic protons.

PubMed

Santos, Sara; Graça, José

2014-01-01

Suberin is a biopolyester responsible for the protection of secondary plant tissues, and yet its molecular structure remains unknown. The C18:1 ω-hydroxyacid and the C18:1 α,ω-diacid are major monomers in the suberin structure, but the configuration of the double bond remains to be elucidated. To unequivocally define the configuration of the C18:1 suberin acids. Pure C18:1 ω-hydroxyacid and C18:1 α,ω-diacid, isolated from cork suberin, and two structurally very close C18:1 model compounds of known stereochemistry, methyl oleate and methyl elaidate, were analysed by NMR spectroscopy, Fourier transform infrared (FTIR) and Raman spectroscopy, and GC-MS. The GC-MS analysis showed that both acids were present in cork suberin as only one geometric isomer. The analysis of dimethyloxazoline (DMOX) and picolinyl derivatives proved the double bond position to be at C-9. The FTIR spectra were concordant with a cis-configuration for both suberin acids, but their unambiguous stereochemical assignment came from the NMR analysis: (i) the chemical shifts of the allylic (13) C carbons were shielded comparatively to the trans model compound, and (ii) the complex multiplets of the olefinic protons could be simulated only with (3) JHH and long-range (4) JHH coupling constants typical of a cis geometry. The two C18:1 suberin acids in cork are (Z)-18-hydroxyoctadec-9-enoic acid and (Z)-octadec-9-enedoic acid. Copyright © 2013 John Wiley & Sons, Ltd.

Constraining the physical state by symmetries

NASA Astrophysics Data System (ADS)

Fatibene, L.; Ferraris, M.; Magnano, G.

2017-03-01

After reviewing the hole argument and its relations with initial value problem and general covariance, we shall discuss how much freedom one has to define the physical state in a generally covariant field theory (with or without internal gauge symmetries). Our analysis relies on Cauchy problems, thus it is restricted to globally hyperbolic spacetimes. We shall show that in generally covariant theories on a compact space (as well as for internal gauge symmetries on any spacetime) one has no freedom and one is forced to declare as physically equivalent two configurations which differ by a global spacetime diffeomorphism (or by an internal gauge transformation) as it is usually prescribed. On the contrary, when space is not compact, the result does not hold true and one may have different options to define physically equivalent configurations, still preserving determinism. For this scenario to be effective, the group G of formal transformations needs to be a subgroup of dynamical symmetries (otherwise field equations, which are written in terms of configurations would not induce equations for the physical state classes) and it must contain the group D generated by Cauchy transformations (otherwise the equations induced on physical state classes would not be well posed, either). We argue that it is exactly because of this double inclusion that the hole argument in its initial problem formulation is more powerful than in its boundary formulation. In the boundary formulation of the hole argument one still has that the group G of formal transformations is a subgroup of dynamical symmetries, but there is no evidence for it to contain a particular non-trivial subgroup.In this paper we shall show that this scenario is exactly implemented in generally covariant theories. In the last section we shall show it to be implemented in gauge theories as well.Norton also argued (see [1]) that the definition of physical state is something to be discussed in physics and it is not something which can be settled by a purely mathematical argument. This position is certainly plausible and agreeable. However, we shall here argue that some constraints to the definition of physical state can be in fact put on a mathematical stance (the ones which go back to Einstein-Hilbert about well-posedness of Cauchy problems).A physical state is hence defined as an equivalence class of configurations, for which dynamics is well-posed, i.e. its evolution is deterministically singled out by initial conditions. It also defines what the physical observables are, i.e., by definition, the quantities which depend on the equivalence classes, but not on the specific representative configurations. Equivalently, physical observables are defined as quantities which are invariant with respect to formal transformations.A detailed analysis of these issues shows an unexpected structure of cases which is not clarified in general, yet. What is clear is that assuming, as usually done, that the physical state of a generally covariant theory is to be identified with equivalence classes of configurations modulo spacetime diffeomorphisms is a fair assumption, still a choice which is sometimes forced by mathematics (in particular by determinism in the form of Cauchy theorem on globally hyperbolic spacetimes with a compact space) but sometimes it is one of many possible choices which, in those cases, we agree should be addressed from a physical stance.We shall argue that sometimes one can find subclasses of diffeomorphisms (i.e. the group generated by Cauchy-compatible transformations, below denoted by D →) which play a distinctive role in the discussion and which, to the best of our knowledge, has not properly been taken into account in standard frameworks.Let us start, for the sake of simplicity, by restricting to generally covariant theories. Gauge theories will be briefly discussed in the conclusions since most of what we shall do easily applies to those cases, as well; see [20] for general framework and notation.In a generally covariant theory one has a huge group of symmetries S containing the (lift to the configuration bundle of the) spacetime diffeomorphisms. The group of spacetime diffeomorphisms will be denoted by Diff(M) . In particular, the subgroup of spacetime diffeomorphisms which can be connected by a flow with the identity idM will be denoted by Diffe(M) . Any element Φ ∈Diffe(M) can be obtained by evaluating a 1-parameter subgroup Φs at s = 1, i.e. Φ =Φ1. The 1-parameter subgroup Φs is also called a flow of diffeomorphisms.The standard attitude is to assume that in a generally covariant theory any two configurations of fields differing by any spacetime diffeomorphism represent the same physical state. In other words, if σ is a section of the configuration bundle and Φ∗ σ =σ‧ is its image through a diffeomorphism (in Diffe(M) or in Diff(M) depending on the case) then both σ and σ‧ represent the same physical state of the system.Let us call formal transformations the group G of transformations which fix the physical state, or, equivalently, define the physical states of the orbits of the group G. As a matter of fact defining the group of formal transformations is equivalent to defining the physical state. Either one defines the physical state as the orbits of the action of formal transformations or defines formal transformations as the transformations acting on configurations by mapping one representative of the physical state into another representative of the same physical state, i.e. fixing the physical states.In order for this to make sense one needs a formal transformation Φ to be a symmetry of the system (as it is in generally covariant theories) since if σ is a solution, of course also σ‧ must be a solution as well. In other words any formal transformation (acting on configurations but leaving the physical state unchanged) must be a symmetry and the symmetry group is an upper bound to the group of formal transformations, i.e. one must have G ⊂ S.We shall show that there is a lower bound (which will be denoted by D → and which is generated by Cauchy transformations) for the group G of formal transformations as well, i.e. one must have D → ⊂ G ⊂ S.We shall argue that when D → ⊊ S =Diffe(M) one has a certain freedom in setting G between its lower and upper bounds. In these cases one has different options to set the group D → ⊂ G ⊂ S and each different assumption about what G is, in fact defines a different theory with the same dynamics but different interpretation of what is the physical state and what can be in principle observed; see [21]. We shall also discuss topological conditions on M for which this freedom is nullified and one is forced to set G =Diffe(M) as usually done in the literature. On the other hand, we can discuss the motion of particles in spacetime on a physical stance and show that it is reasonable to assume that the physical state is described by worldline trajectories and parameterisations are irrelevant. The two viewpoints come (quite independently) to the same conclusion, which is a good thing. We shall also show a counter example, showing a globally hyperbolic spacetime M = R × R with a non-compact space Σ ≡ R in which the situation is different from the compact space case. As a consequence, the usual assumption of identifying configurations which differ by a diffeomorphism is a legitimate though in general unmotivated choice. When describing a system one should be aware of which assumptions come from mathematical constraints and which assumptions are done on a physical stance.When setting up a general covariant theory one should first study whether the group D → is a strict subgroup of Diffe(M) . If it is, one should characterise possible subgroups D → ⊂ G ⊂ S. Then one should declare which one of such groups G is elected as the group of formal transformations. Different choices lead to different theories with an equivalent dynamics but different observables.

The Full Story of the Electron Configurations of the Transition Elements

ERIC Educational Resources Information Center

Schwarz, W. H. Eugen

2010-01-01

The dominant electronic valence configurations of atoms in chemical substances of a transition element of group "G" in period "n" is ("n" - 1)d[superscript "G"]"n"s[superscript 0]. Transition-metal chemistry is d orbital chemistry. In contrast, the ground states of free, unbound atoms derive, in most cases, from configurations ("n" -…

Application of Chemical Doping and Architectural Design Principles To Fabricate Nanowire Co2Ni3ZnO8 Arrays for Aqueous Asymmetric Supercapacitors.

PubMed

Liu, Qi; Yang, Bin; Liu, Jingyuan; Yuan, Yi; Zhang, Hongsen; Liu, Lianhe; Wang, Jun; Li, Rumin

2016-08-10

Electrode materials derived from transition metal oxides have a serious problem of low electron transfer rate, which restricts their practical application. However, chemically doped graphene transforms the chemical bonding configuration to enhance electron transfer rate and, therefore, facilitates the successful fabrication of Co2Ni3ZnO8 nanowire arrays. In addition, the Co2Ni3ZnO8 electrode materials, considered as Ni and Zn ions doped into Co3O4, have a high electron transfer rate and electrochemical response capability, because the doping increases the degree of crystal defect and reaction of Co/Ni ions with the electrolyte. Hence, the Co2Ni3ZnO8 electrode exhibits a high rate property and excellent electrochemical cycle stability, as determined by electrochemical analysis of the relationship between specific capacitance, IR drop, Coulomb efficiency, and different current densities. From the results of a three-electrode system of electrochemical measurement, the Co2Ni3ZnO8 electrode demonstrates a specific capacitance of 1115 F g(-1) and retains 89.9% capacitance after 2000 cycles at a current density of 4 A g(-1). The energy density of the asymmetric supercapacitor (AC//Co2Ni3ZnO8) is 54.04 W h kg(-1) at the power density of 3200 W kg(-1).

The I/O transform of a chemical sensor

PubMed Central

Katta, Nalin; Meier, Douglas C.; Benkstein, Kurt D.; Semancik, Steve; Raman, Baranidharan

2016-01-01

A number of sensing technologies, using a variety of transduction principles, have been proposed for non-invasive chemical sensing. A fundamental problem common to all these sensing technologies is determining what features of the transducer's signal constitute a chemical fingerprint that allows for precise analyte recognition. Of particular importance is the need to extract features that are robust with respect to the sensor's age or stimulus intensity. Here, using pulsed stimulus delivery, we show that a sensor's operation can be modeled as a linear input-output (I/O) transform. The I/O transform is unique for each analyte and can be used to precisely predict a temperature-programmed chemiresistor's response to the analyte given the recent stimulus history (i.e. state of an analyte delivery valve being open or closed). We show that the analyte specific I/O transforms are to a certain degree stimulus intensity invariant and can remain consistent even when the sensor has undergone considerable aging. Significantly, the I/O transforms for a given analyte are highly conserved across sensors of equal manufacture, thereby allowing training data obtained from one sensor to be used for recognition of the same set of chemical species with another sensor. Hence, this proposed approach facilitates decoupling of the signal processing algorithms from the chemical transducer, a key advance necessary for achieving long-term, non-invasive chemical sensing. PMID:27932855

A PROPOSED CHEMICAL INFORMATION AND DATA SYSTEM. VOLUME I.

DTIC Science & Technology

CHEMICAL COMPOUNDS, *DATA PROCESSING, *INFORMATION RETRIEVAL, * CHEMICAL ANALYSIS, INPUT OUTPUT DEVICES, COMPUTER PROGRAMMING, CLASSIFICATION...CONFIGURATIONS, DATA STORAGE SYSTEMS, ATOMS, MOLECULES, PERFORMANCE( ENGINEERING ), MAINTENANCE, SUBJECT INDEXING, MAGNETIC TAPE, AUTOMATIC, MILITARY REQUIREMENTS, TYPEWRITERS, OPTICS, TOPOLOGY, STATISTICAL ANALYSIS, FLOW CHARTING.

Estimation of hydrolysis rate constants for carbamates

EPA Science Inventory

Cheminformatics based tools, such as the Chemical Transformation Simulator under development in EPA’s Office of Research and Development, are being increasingly used to evaluate chemicals for their potential to degrade in the environment or be transformed through metabolism...

Martensitic transformation in as-grown and annealed near-stoichiometric epitaxial Ni2MnGa thin films

NASA Astrophysics Data System (ADS)

Machain, P.; Condó, A. M.; Domenichini, P.; Pozo López, G.; Sirena, M.; Correa, V. F.; Haberkorn, N.

2015-08-01

Magnetic shape memory nanostructures have a great potential in the field of the nanoactuators. The relationship between dimensionality, microstructure and magnetism characterizes the materials performance. Here, we study the martensitic transformation in supported and free-standing epitaxial Ni47Mn24Ga29 films grown by sputtering on (0 0 1) MgO using a stoichiometric Ni2MnGa target. The films have a Curie temperature of ~390 K and a martensitic transition temperature of ~120 K. Similar transition temperatures have been observed in films with thicknesses of 1, 3 and 4 μm. Thicker films (with longer deposition time) present a wider martensitic transformation range that can be associated with small gradients in their chemical concentration due to the high vapour pressure of Mn and Ga. The magnetic anisotropy of the films shows a strong change below the martensitic transformation temperature. No features associated with variant reorientation induced by magnetic field have been observed. Annealed films in the presence of a Ni2MnGa bulk reference change their chemical composition to Ni49Mn26Ga25. The change in the chemical composition increases the martensitic transformation temperature, being closer to the stoichiometric compound, and reduces the transformation hysteresis. In addition, sharper transformations are obtained, which indicate that chemical inhomogeneities and defects are removed. Our results indicate that the properties of Ni-Mn-Ga thin films grown by sputtering can be optimized (fixing the chemical concentration and removing crystalline defects) by the annealing process, which is promising for the development of micromagnetic shape memory devices.

Electricity generation using electromagnetic radiation

DOEpatents

Halas, Nancy J.; Nordlander, Peter; Neumann, Oara

2017-08-22

In general, in one aspect, the invention relates to a system to create vapor for generating electric power. The system includes a vessel comprising a fluid and a complex and a turbine. The vessel of the system is configured to concentrate EM radiation received from an EM radiation source. The vessel of the system is further configured to apply the EM radiation to the complex, where the complex absorbs the EM radiation to generate heat. The vessel of the system is also configured to transform, using the heat generated by the complex, the fluid to vapor. The vessel of the system is further configured to sending the vapor to a turbine. The turbine of the system is configured to receive, from the vessel, the vapor used to generate the electric power.

Rolled-up transformer structure for a radiofrequency integrated circuit (RFIC)

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

Li, Xiuling; Huang, Wen

A rolled-up transformer structure comprises a multilayer sheet having a rolled configuration comprising multiple turns about a longitudinal axis. The multilayer sheet comprises more than one conductive pattern layer on a strain-relieved layer, including a first conductive film and a second conductive film separated from the first conductive film in a thickness direction. The first conductive film comprises an even number of primary conductive strips, where each primary conductive strip has a length extending in the rolling direction, and the second conductive film comprises an even number of secondary conductive strips, where each secondary conductive strip has a length extendingmore » in the rolling direction. In the rolled configuration, turns of the primary conductive strips and turns of the secondary conductive strips wrap around the longitudinal axis. The primary conductive strips serve as a primary winding and the secondary conductive strips serve as a secondary winding of the rolled-up transformer structure.« less

A thermodynamically consistent model of magneto-elastic materials under diffusion at large strains and its analysis

NASA Astrophysics Data System (ADS)

Roubíček, Tomáš; Tomassetti, Giuseppe

2018-06-01

A theory of elastic magnets is formulated under possible diffusion and heat flow governed by Fick's and Fourier's laws in the deformed (Eulerian) configuration, respectively. The concepts of nonlocal nonsimple materials and viscous Cahn-Hilliard equations are used. The formulation of the problem uses Lagrangian (reference) configuration while the transport processes are pulled back. Except the static problem, the demagnetizing energy is ignored and only local non-self-penetration is considered. The analysis as far as existence of weak solutions of the (thermo) dynamical problem is performed by a careful regularization and approximation by a Galerkin method, suggesting also a numerical strategy. Either ignoring or combining particular aspects, the model has numerous applications as ferro-to-paramagnetic transformation in elastic ferromagnets, diffusion of solvents in polymers possibly accompanied by magnetic effects (magnetic gels), or metal-hydride phase transformation in some intermetallics under diffusion of hydrogen accompanied possibly by magnetic effects (and in particular ferro-to-antiferromagnetic phase transformation), all in the full thermodynamical context under large strains.

Catalytic reaction in confined flow channel

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

Van Hassel, Bart A.

A chemical reactor comprises a flow channel, a source, and a destination. The flow channel is configured to house at least one catalytic reaction converting at least a portion of a first nanofluid entering the channel into a second nanofluid exiting the channel. The flow channel includes at least one turbulating flow channel element disposed axially along at least a portion of the flow channel. A plurality of catalytic nanoparticles is dispersed in the first nanofluid and configured to catalytically react the at least one first chemical reactant into the at least one second chemical reaction product in the flowmore » channel.« less

Ab initio studies of hydrogen adatoms on bilayer graphene

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Ukpong, A. M.; Chetty, N.

2012-05-01

We present a comparative density functional study of the adsorption of hydrogen on bilayer graphene. Six different exchange-correlation functionals are employed to explore the possible configurations of hydrogen adsorption at 50% coverage. Using the four variants of the nonlocal van der Waals density functional, we identify three distinct competing configurations that retain the coupled bilayer structure at 0 K. One of the configurations undergoes a spontaneous transformation from hexagonal to tetrahedral structure, under hydrogenation, with heat of formation ranging between -0.03 eV (vdW-DF) and -0.37 eV (vdW-DFC09x). This configuration has a finite band gap of around 3 eV, whereas all other competing configurations are either semimetallic or metallic. We also find two unique low-energy competing configurations of decoupled bilayer graphene, and therefore suggest the possibility of graphene exfoliation by hydrogen intercalation.

Prediction of Hydrolysis Products of Organic Chemicals under Environmental pH Conditions

EPA Science Inventory

Cheminformatics-based software tools can predict the molecular structure of transformation products using a library of transformation reaction schemes. This paper presents the development of such a library for abiotic hydrolysis of organic chemicals under environmentally relevant...

Re-design of a physically-based catchment scale agrochemical model for the simulation of parameter spaces and flexible transformation schemes

NASA Astrophysics Data System (ADS)

Stegen, Ronald; Gassmann, Matthias

2017-04-01

The use of a broad variation of agrochemicals is essential for the modern industrialized agriculture. During the last decades, the awareness of the side effects of their use has grown and with it the requirement to reproduce, understand and predict the behaviour of these agrochemicals in the environment, in order to optimize their use and minimize the side effects. The modern modelling has made great progress in understanding and predicting these chemicals with digital methods. While the behaviour of the applied chemicals is often investigated and modelled, most studies only simulate parent chemicals, considering total annihilation of the substance. However, due to a diversity of chemical, physical and biological processes, the substances are rather transformed into new chemicals, which themselves are transformed until, at the end of the chain, the substance is completely mineralized. During this process, the fate of each transformation product is determined by its own environmental characteristics and the pathway and results of transformation can differ largely by substance and environmental influences, that can occur in different compartments of the same site. Simulating transformation products introduces additional model uncertainties. Thus, the calibration effort increases compared to simulations of the transport and degradation of the primary substance alone. The simulation of the necessary physical processes needs a lot of calculation time. Due to that, few physically-based models offer the possibility to simulate transformation products at all, mostly at the field scale. The few models available for the catchment scale are not optimized for this duty, i.e. they are only able to simulate a single parent compound and up to two transformation products. Thus, for simulations of large physico-chemical parameter spaces, the enormous calculation time of the underlying hydrological model diminishes the overall performance. In this study, the structure of the model ZIN-AGRITRA is re-designed for the transport and transformation of an unlimited amount of agrochemicals in the soil-water-plant system at catchment scale. The focus is, besides a good hydrological standard, on a flexible variation of transformation processes and the optimization for the use of large numbers of different substances. Due to the new design, a reduction of the calculation time per tested substance is acquired, allowing faster testing of parameter spaces. Additionally, the new concept allows for the consideration of different transformation processes and products in different environmental compartments. A first test of calculation time improvements and flexible transformation pathways was performed in a Mediterranean meso-scale catchment, using the insecticide Chlorpyrifos and two of its transformation products, which emerge from different transformation processes, as test substances.

Chemically Crosslinked Hydrogel Film Leads to Integrated Flexible Supercapacitors with Superior Performance.

PubMed

Wang, Kai; Zhang, Xiong; Li, Chen; Sun, Xianzhong; Meng, Qinghai; Ma, Yanwei; Wei, Zhixiang

2015-12-02

A high-strength poly(vinyl alcohol) chemical hydrogel (PCH) film is prepared by coupling covalent crosslinking with a film-casting process. Conducting polyaniline (PANI) is then embedded in the PCH film by in situ growth to form a composite film with a PANI-hydrogel-PANI configuration, which leads to a new conceptual flexible supercapacitor with all-in-one configuration that exhibits superior electrochemical performance and mechanical flexibility. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Anthropometric Cockpit Compatibility Assessment of US Army Aircraft for Large and Small Personnel Wearing A Cold Weather, Armored Vest, Chemical Defense Protective Clothing Configuration

DTIC Science & Technology

1984-07-01

12 5. Survival Vest-Armor Plate Insert Configurations Employed ...................... 14 6. Summary of Critical Anthropometric Measure- ments...to assure an adequate aviator-to-cockpit fit for personnel wearing cold weather, survival vest with armor plate , and chemical defense protective...trousers (NSN 8415-00-407-1060). Survival vest, armor plated (NSN 8470-00-935-3192) The armor- plated survival vest could have the armor inserted in

Role of valence electrons in phase transformation kinetics of thallium and its dilute alloys

NASA Technical Reports Server (NTRS)

Ahmed, R.; Ahmed, S.

1991-01-01

The kinetics of the phase transformation of thallium and its dilute alloys were investigated using XRD and calorimetry. Pure thallium exhibits a beta(bcc) to alpha(hcp) phase transformation on cooling at 508 K. With alloying additions, the crystal structure for each phase does not change, although the size of the unit cell increases. The enthalpy and the temperature of phase transformation of each alloy have been determined. The chemical free energy change associated with the phase transformation of each alloy was calculated. The valence electrons make an outstanding contribution to the chemical free energy change required for the phase change.

Device for high spatial resolution chemical analysis of a sample and method of high spatial resolution chemical analysis

DOEpatents

Van Berkel, Gary J.

2015-10-06

A system and method for analyzing a chemical composition of a specimen are described. The system can include at least one pin; a sampling device configured to contact a liquid with a specimen on the at least one pin to form a testing solution; and a stepper mechanism configured to move the at least one pin and the sampling device relative to one another. The system can also include an analytical instrument for determining a chemical composition of the specimen from the testing solution. In particular, the systems and methods described herein enable chemical analysis of specimens, such as tissue, to be evaluated in a manner that the spatial-resolution is limited by the size of the pins used to obtain tissue samples, not the size of the sampling device used to solubilize the samples coupled to the pins.

Human-Technology Centric In Cyber Security Maintenance For Digital Transformation Era

NASA Astrophysics Data System (ADS)

Ali, Firkhan Ali Bin Hamid; Zalisham Jali, Mohd, Dr

2018-05-01

The development of the digital transformation in the organizations has become more expanding in these present and future years. This is because of the active demand to use the ICT services among all the organizations whether in the government agencies or private sectors. While digital transformation has led manufacturers to incorporate sensors and software analytics into their offerings, the same innovation has also brought pressure to offer clients more accommodating appliance deployment options. So, their needs a well plan to implement the cyber infrastructures and equipment. The cyber security play important role to ensure that the ICT components or infrastructures execute well along the organization’s business successful. This paper will present a study of security management models to guideline the security maintenance on existing cyber infrastructures. In order to perform security model for the currently existing cyber infrastructures, combination of the some security workforces and security process of extracting the security maintenance in cyber infrastructures. In the assessment, the focused on the cyber security maintenance within security models in cyber infrastructures and presented a way for the theoretical and practical analysis based on the selected security management models. Then, the proposed model does evaluation for the analysis which can be used to obtain insights into the configuration and to specify desired and undesired configurations. The implemented cyber security maintenance within security management model in a prototype and evaluated it for practical and theoretical scenarios. Furthermore, a framework model is presented which allows the evaluation of configuration changes in the agile and dynamic cyber infrastructure environments with regard to properties like vulnerabilities or expected availability. In case of a security perspective, this evaluation can be used to monitor the security levels of the configuration over its lifetime and to indicate degradations.

An Approach for Implementation of Project Management Information Systems

NASA Astrophysics Data System (ADS)

Běrziša, Solvita; Grabis, Jānis

Project management is governed by project management methodologies, standards, and other regulatory requirements. This chapter proposes an approach for implementing and configuring project management information systems according to requirements defined by these methodologies. The approach uses a project management specification framework to describe project management methodologies in a standardized manner. This specification is used to automatically configure the project management information system by applying appropriate transformation mechanisms. Development of the standardized framework is based on analysis of typical project management concepts and process and existing XML-based representations of project management. A demonstration example of project management information system's configuration is provided.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction.

PubMed

Granovsky, Alexander A

2015-12-21

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

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

Granovsky, Alexander A., E-mail: alex.granovsky@gmail.com

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

Development of an automated on-line pepsin digestion-liquid chromatography-tandem mass spectrometry configuration for the rapid analysis of protein adducts of chemical warfare agents.

PubMed

Carol-Visser, Jeroen; van der Schans, Marcel; Fidder, Alex; Hulst, Albert G; van Baar, Ben L M; Irth, Hubertus; Noort, Daan

2008-07-01

Rapid monitoring and retrospective verification are key issues in protection against and non-proliferation of chemical warfare agents (CWA). Such monitoring and verification are adequately accomplished by the analysis of persistent protein adducts of these agents. Liquid chromatography-mass spectrometry (LC-MS) is the tool of choice in the analysis of such protein adducts, but the overall experimental procedure is quite elaborate. Therefore, an automated on-line pepsin digestion-LC-MS configuration has been developed for the rapid determination of CWA protein adducts. The utility of this configuration is demonstrated by the analysis of specific adducts of sarin and sulfur mustard to human butyryl cholinesterase and human serum albumin, respectively.

Research on configuration of railway self-equipped tanker based on minimum cost maximum flow model

NASA Astrophysics Data System (ADS)

Yang, Yuefang; Gan, Chunhui; Shen, Tingting

2017-05-01

In the study of the configuration of the tanker of chemical logistics park, the minimum cost maximum flow model is adopted. Firstly, the transport capacity of the park loading and unloading area and the transportation demand of the dangerous goods are taken as the constraint condition of the model; then the transport arc capacity, the transport arc flow and the transport arc edge weight are determined in the transportation network diagram; finally, the software calculations. The calculation results show that the configuration issue of the tankers can be effectively solved by the minimum cost maximum flow model, which has theoretical and practical application value for tanker management of railway transportation of dangerous goods in the chemical logistics park.

Router Agent Technology for Policy-Based Network Management

NASA Technical Reports Server (NTRS)

Chow, Edward T.; Sudhir, Gurusham; Chang, Hsin-Ping; James, Mark; Liu, Yih-Chiao J.; Chiang, Winston

2011-01-01

This innovation can be run as a standalone network application on any computer in a networked environment. This design can be configured to control one or more routers (one instance per router), and can also be configured to listen to a policy server over the network to receive new policies based on the policy- based network management technology. The Router Agent Technology transforms the received policies into suitable Access Control List syntax for the routers it is configured to control. It commits the newly generated access control lists to the routers and provides feedback regarding any errors that were faced. The innovation also automatically generates a time-stamped log file regarding all updates to the router it is configured to control. This technology, once installed on a local network computer and started, is autonomous because it has the capability to keep listening to new policies from the policy server, transforming those policies to router-compliant access lists, and committing those access lists to a specified interface on the specified router on the network with any error feedback regarding commitment process. The stand-alone application is named RouterAgent and is currently realized as a fully functional (version 1) implementation for the Windows operating system and for CISCO routers.

Relationship of Chromosome Changes to Neoplastic Cell Transformation

PubMed Central

DiPaolo, Joseph A.; Popescu, Nicolae C.

1976-01-01

Chromosomal abnormalities are a frequent concomitant of neoplasia, and although it is tempting to relate these mutations and alterations in chromatin (DNA) function to cancer, their relationship to the initiation or progression of carcinogenesis is unknown. Mammalian cells in culture, after interacting with chemical carcinogens, often exhibit chromosome damage consisting of breaks and exchanges of chromatid material. The pattern of damage of banded metaphases indicates that negative bands are especially vulnerable to the action of chemical carcinogens, probably because of differential chromatin condensation. Damage to individual chromosomes may be random or nonrandom, depending on the species. Cell death can be correlated with chromatid alterations that occur shortly after treatment with chemical carcinogens. There is also a correlation between mutagenic and carcinogenic activity of some chemical carcinogens and the frequency of sister chromatid exchanges. The question of whether specific chromosome changes are absolutely required for neoplastic transformation cannot be answered because of conflicting data and diverse results from studies even with known carcinogens. Cell transformation may occur without any visible chromosome changes. A universal specific numerical or visible structural chromosomal alteration is not necessarily associated with chemical or viral transformation. Chromosome changes are independent of the etiologic agents: different carcinogens may produce transformation associated with the same abnormal chromosomes, but not all transformed lines invariably exhibit the same abnormality, even with the same chemical. In some species, chromosome having nucleolar organizer regions may be more frequently involved in numerical or structural deviations. Progressively growing tumors also may occur as a result of the proliferation of transformed cells without detectable chromosome changes, indicating that tumorigenicity need not be related to an imbalance of chromosome number or structure. Our studies indicate that chromosome changes are not essential for establishment of neoplasms but that karyotypic instability may result in response to selective growth pressures. ImagesFigure 2Figure 11Figure 3Figure 12Figure 4Figure 5Figure 6Figure 7Figure 8Figure 9Figure 1Figure 10 PMID:826168

Chemical Transformation System: Cloud Based Cheminformatic Services to Support Integrated Environmental Modeling

EPA Science Inventory

Integrated Environmental Modeling (IEM) systems that account for the fate/transport of organics frequently require physicochemical properties as well as transformation products. A myriad of chemical property databases exist but these can be difficult to access and often do not co...

Biocatalysis for the application of CO2 as a chemical feedstock.

PubMed

Alissandratos, Apostolos; Easton, Christopher J

2015-01-01

Biocatalysts, capable of efficiently transforming CO2 into other more reduced forms of carbon, offer sustainable alternatives to current oxidative technologies that rely on diminishing natural fossil-fuel deposits. Enzymes that catalyse CO2 fixation steps in carbon assimilation pathways are promising catalysts for the sustainable transformation of this safe and renewable feedstock into central metabolites. These may be further converted into a wide range of fuels and commodity chemicals, through the multitude of known enzymatic reactions. The required reducing equivalents for the net carbon reductions may be drawn from solar energy, electricity or chemical oxidation, and delivered in vitro or through cellular mechanisms, while enzyme catalysis lowers the activation barriers of the CO2 transformations to make them more energy efficient. The development of technologies that treat CO2-transforming enzymes and other cellular components as modules that may be assembled into synthetic reaction circuits will facilitate the use of CO2 as a renewable chemical feedstock, greatly enabling a sustainable carbon bio-economy.

Chemical models and their mechanistic implications for the transformation of 6-cyanouridine 5'-monophosphate catalyzed by orotidine 5'-monophosphate decarboxylase.

PubMed

Chien, Tun-Cheng; Jen, Cheng-Hung; Wu, Yuen-Jen; Liao, Chen-Chieh

2008-01-01

Orotidine 5'-monophosphate decarboxylase (ODCase) catalyzes an unprecedented transformation of 6- cyanouridine 5'-monophosphate (6-CN-UMP) into barbiturate nucleoside 5'-monophosphate (6-hydroxyuridine 5'-monophosphate, BMP). The reactions of 6- cyano-1,3-dimethyluracil toward various nucleophilic conditions have been studied as chemical models in order to understand the possible mechanism for the ODCase-catalyzed transformation of 6-CN-UMP.

Field Demonstration and Validation of TREECS and CTS for the Risk Assessment of Contaminants on Department of Defense Ranges

DTIC Science & Technology

2017-06-01

Chemical Transformation Simulator (CTS) was developed by the U.S. Environmental Protection Agency to provide physicochemical properties of complex...Site Model CTS Chemical Transformation Simulator developed by EPA D4EM Data for Environmental Modeling Demo Demolition area DNAN 2,4...U.S. Environmental Protection Agency (EPA), was the technical point-of-contact for the Contaminant Transformation Simulator (CTS) that was

A generic multibody simulation

NASA Technical Reports Server (NTRS)

Hopping, K. A.; Kohn, W.

1986-01-01

Described is a dynamic simulation package which can be configured for orbital test scenarios involving multiple bodies. The rotational and translational state integration methods are selectable for each individual body and may be changed during a run if necessary. Characteristics of the bodies are determined by assigning components consisting of mass properties, forces, and moments, which are the outputs of user-defined environmental models. Generic model implementation is facilitated by a transformation processor which performs coordinate frame inversions. Transformations are defined in the initialization file as part of the simulation configuration. The simulation package includes an initialization processor, which consists of a command line preprocessor, a general purpose grammar, and a syntax scanner. These permit specifications of the bodies, their interrelationships, and their initial states in a format that is not dependent on a particular test scenario.

Comparison Of The Performance Of Hybrid Coders Under Different Configurations

NASA Astrophysics Data System (ADS)

Gunasekaran, S.; Raina J., P.

1983-10-01

Picture bandwidth reduction employing DPCM and Orthogonal Transform (OT) coding for TV transmission have been widely discussed in literature; both the techniques have their own advantages and limitations in terms of compression ratio, implementation, sensitivity to picture statistics and their sensitivity to the channel noise. Hybrid coding introduced by Habibi, - a cascade of the two techniques, offers excellent performance and proves to be attractive retaining the special advantages of both the techniques. In the recent times, the interest has shifted over to Hybrid coding, and in the absence of a report on the relative performance specifications of hybrid coders at different configurations, an attempt has been made to colate the information. Fourier, Hadamard, Slant, Sine, Cosine and Harr transforms have been considered for the present work.

Impact of TiO2 on the chemical and biological transformation of formulated chiral-metalaxyl in agricultural soils.

PubMed

Huang, Junxing; Zhang, Xu; Liang, Chuanzhou; Hu, Jun

2018-04-15

The impacts of TiO 2 on the chemical and biological transformation of racemic metalaxyl wettable powder (rac-metalaxyl WP) in agricultural soils, and soil microorganisms were investigated. Under simulated solar irradiation, TiO 2 highly promoted the transformation of rac-metalaxyl WP without changing the enantiomer fraction, with the promotion amplitude (60-1280%) being dependent on TiO 2 characteristics. TiO 2 characteristics showed different influence on the transformation of rac-metalaxyl WP in soils and aqueous solutions because their characteristics changed differently in soils. The impact of the mancozeb and other co-constituents on the transformation of rac-metalaxyl WP was smaller in soil media than in aqueous solution. Autoclave sterilization changed soil properties and subsequently weakened the promotion effects of TiO 2 on the chemical transformations of rac-metalaxyl WP to 0-233%. Microorganism biomass and bacterial community were not statistically significant changed by TiO 2 exposure regardless of rac-metalaxyl WP, suggesting that the promotional effects occurred mainly through chemical processes. The results also showed TiO 2 -soil interactions may be strengthened with TiO 2 (Degussa P25) aging time in soils, which decreased its promotion amplitude from 1060% (without aging) to 880% (aging for 20 days). Intermediate formed in soil biological transformation process was different from that in TiO 2 photocatalysis process. Copyright © 2018 Elsevier B.V. All rights reserved.

Chemical Transformation System: Cloud Based Cheminformatic Services to Support Integrated Environmental Modeling (proceedings)

EPA Science Inventory

Integrated Environmental Modeling (IEM) systems that account for the fate/transport of organics frequently require physicochemical properties as well as transformation products. A myriad of chemical property databases exist but these can be difficult to access and often do not co...

An efficient laboratory workflow for environmental risk assessment of organic chemicals.

PubMed

Zhu, Linyan; Santiago-Schübel, Beatrix; Xiao, Hongxia; Thiele, Björn; Zhu, Zhiliang; Qiu, Yanling; Hollert, Henner; Küppers, Stephan

2015-07-01

In this study, we demonstrate a fast and efficient workflow to investigate the transformation mechanism of organic chemicals and evaluate the toxicity of their transformation products (TPs) in laboratory scale. The transformation process of organic chemicals was first simulated by electrochemistry coupled online to mass spectrometry (EC-MS). The simulated reactions were scaled up in a batch EC reactor to receive larger amounts of a reaction mixture. The mixture sample was purified and concentrated by solid phase extraction (SPE) for the further ecotoxicological testing. The combined toxicity of the reaction mixture was evaluated in fish egg test (FET) (Danio rerio) compared to the parent compound. The workflow was verified with carbamazepine (CBZ). By using EC-MS seven primary TPs of CBZ were identified; the degradation mechanism was elucidated and confirmed by comparison to literature. The reaction mixture and one primary product (acridine) showed higher ecotoxicity in fish egg assay with 96 h EC50 values of 1.6 and 1.0 mg L(-1) than CBZ with the value of 60.8 mg L(-1). The results highlight the importance of transformation mechanism study and toxicological effect evaluation for organic chemicals brought into the environment since transformation of them may increase the toxicity. The developed process contributes a fast and efficient laboratory method for the risk assessment of organic chemicals and their TPs. Copyright © 2015 Elsevier Ltd. All rights reserved.

A new network representation of the metabolism to detect chemical transformation modules.

PubMed

Sorokina, Maria; Medigue, Claudine; Vallenet, David

2015-11-14

Metabolism is generally modeled by directed networks where nodes represent reactions and/or metabolites. In order to explore metabolic pathway conservation and divergence among organisms, previous studies were based on graph alignment to find similar pathways. Few years ago, the concept of chemical transformation modules, also called reaction modules, was introduced and correspond to sequences of chemical transformations which are conserved in metabolism. We propose here a novel graph representation of the metabolic network where reactions sharing a same chemical transformation type are grouped in Reaction Molecular Signatures (RMS). RMS were automatically computed for all reactions and encode changes in atoms and bonds. A reaction network containing all available metabolic knowledge was then reduced by an aggregation of reaction nodes and edges to obtain a RMS network. Paths in this network were explored and a substantial number of conserved chemical transformation modules was detected. Furthermore, this graph-based formalism allows us to define several path scores reflecting different biological conservation meanings. These scores are significantly higher for paths corresponding to known metabolic pathways and were used conjointly to build association rules that should predict metabolic pathway types like biosynthesis or degradation. This representation of metabolism in a RMS network offers new insights to capture relevant metabolic contexts. Furthermore, along with genomic context methods, it should improve the detection of gene clusters corresponding to new metabolic pathways.

Fundamentals of Chemical Processes.

ERIC Educational Resources Information Center

Moser, William R.

1985-01-01

Describes a course that provides students with a fundamental understanding of the chemical, catalytic, and engineering sciences related to the chemical reactions taking place in a variety of reactors of different configurations. Also describes the eight major lecture topics, course examinations, and term papers. The course schedule is included.…

Alternative configurations of Quantile Regression for estimating predictive uncertainty in water level forecasts for the Upper Severn River: a comparison

NASA Astrophysics Data System (ADS)

Lopez, Patricia; Verkade, Jan; Weerts, Albrecht; Solomatine, Dimitri

2014-05-01

Hydrological forecasting is subject to many sources of uncertainty, including those originating in initial state, boundary conditions, model structure and model parameters. Although uncertainty can be reduced, it can never be fully eliminated. Statistical post-processing techniques constitute an often used approach to estimate the hydrological predictive uncertainty, where a model of forecast error is built using a historical record of past forecasts and observations. The present study focuses on the use of the Quantile Regression (QR) technique as a hydrological post-processor. It estimates the predictive distribution of water levels using deterministic water level forecasts as predictors. This work aims to thoroughly verify uncertainty estimates using the implementation of QR that was applied in an operational setting in the UK National Flood Forecasting System, and to inter-compare forecast quality and skill in various, differing configurations of QR. These configurations are (i) 'classical' QR, (ii) QR constrained by a requirement that quantiles do not cross, (iii) QR derived on time series that have been transformed into the Normal domain (Normal Quantile Transformation - NQT), and (iv) a piecewise linear derivation of QR models. The QR configurations are applied to fourteen hydrological stations on the Upper Severn River with different catchments characteristics. Results of each QR configuration are conditionally verified for progressively higher flood levels, in terms of commonly used verification metrics and skill scores. These include Brier's probability score (BS), the continuous ranked probability score (CRPS) and corresponding skill scores as well as the Relative Operating Characteristic score (ROCS). Reliability diagrams are also presented and analysed. The results indicate that none of the four Quantile Regression configurations clearly outperforms the others.

Synergism of herpes simplex virus and tobacco-specific N'-nitrosamines in cell transformation

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

Park, N.H.; Dokko, H.; Li, S.L.

1991-03-01

Previous studies indicate that herpes simplex virus (HSV) enhances the carcinogenic activity of smokeless tobacco and tobacco-related chemical carcinogens in animals. Since tobacco-specific N'-nitrosamines (TSNAs) such as N'-nitrosonornicotine (NNN) and 4-(N-methyl-N'-nitrosamino)-1-(3-pyridyl)-1-butanone (NNK) are major chemical carcinogens of smokeless tobacco and are known to be responsible for the development of oral cancers in smokeless tobacco users, the combined effects of TSNAs and HSV in cell transformation were investigated. Exposure of cells to NNN or NNK followed by virus infection resulted in a significant enhancement of transformation frequency when compared with that observed with chemical carcinogens or virus alone. This study suggestsmore » that TSNAs and HSV can interact together and show synergism in cell transformation.« less

Analysis of phase transformations in Inconel 738C alloy after regenerative heat treatment

NASA Astrophysics Data System (ADS)

Kazantseva, N.; Davidov, D.; Vinogradova, N.; Ezhov, I.; Stepanova, N.

2018-03-01

Study is based on the characterization of the chemical composition the phase transformations in Inconel 738C gas turbine blade after standard regenerative heat treatment. The microstructure and chemical composition were examined by scanning electron microscope and transmission electron microscope equipped with an energy dispersive X-ray spectrometer. It was found the degradation of microstructure of the blade feather. Redistribution of the chemical elements decreasing the corrosion resistance was observed inside the blade feather. The carbide transformation and sigma phase were found in the structure of the blade feather. It is found that the standard regenerative heat treatment of the IN738 operative gas turbine blade does not effect on carbides transformation, TCP σ-phase dissolution, and thus do not guarantee the full recovery of the IN738 gas turbine blade.

Prediction of Hydrolysis Products of Organic Chemicals under Environmental pH Conditions.

PubMed

Tebes-Stevens, Caroline; Patel, Jay M; Jones, W Jack; Weber, Eric J

2017-05-02

Cheminformatics-based software tools can predict the molecular structure of transformation products using a library of transformation reaction schemes. This paper presents the development of such a library for abiotic hydrolysis of organic chemicals under environmentally relevant conditions. The hydrolysis reaction schemes in the library encode the process science gathered from peer-reviewed literature and regulatory reports. Each scheme has been ranked on a scale of one to six based on the median half-life in a data set compiled from literature-reported hydrolysis rates. These ranks are used to predict the most likely transformation route when more than one structural fragment susceptible to hydrolysis is present in a molecule of interest. Separate rank assignments are established for pH 5, 7, and 9 to represent standard conditions in hydrolysis studies required for registration of pesticides in Organisation for Economic Co-operation and Development (OECD) member countries. The library is applied to predict the likely hydrolytic transformation products for two lists of chemicals, one representative of chemicals used in commerce and the other specific to pesticides, to evaluate which hydrolysis reaction pathways are most likely to be relevant for organic chemicals found in the natural environment.

Neutron diffraction study of the martensitic transformation and chemical order in Heusler alloy Ni 1.91Mn 1.29Ga 0.8

DOE PAGES

Ari-Gur, Pnina; Garlea, Vasile O.; Cao, Huibo; ...

2015-11-05

In this study, Heusler alloys of Ni-Mn-Ga compositions demonstrate ferromagnetic shape memory effect in the martensitic state. The transformation temperature and the chemical order depend strongly on the composition. In the current work, the structure and chemical order of the martensitic phase of Ni 1.91Mn 1.29Ga 0.8 were studied using neutron diffraction; the diffraction pattern was refined using the FullProf software. It was determined that the structural transition occurs around 330 K. At room temperature, 300 K, which is below the martensite transformation temperature, all the Bragg reflections can be described by a monoclinic lattice with a symmetry of spacemore » group P 1 2/m 1 and lattice constants of a = 4.23047(7) [Å], b = 5.58333(6) [Å], c = 21.0179(2) [Å], beta = 90.328(1). The chemical order is of critical importance in these alloys, and it was previously studied at 363 K. Analysis of the neutron diffraction in the monoclinic phase shows that the chemical order is maintained during the martensitic transformation.« less

Chemical Transformation System: Cloud Based ...

EPA Pesticide Factsheets

Integrated Environmental Modeling (IEM) systems that account for the fate/transport of organics frequently require physicochemical properties as well as transformation products. A myriad of chemical property databases exist but these can be difficult to access and often do not contain the proprietary chemicals that environmental regulators must consider. We are building the Chemical Transformation System (CTS) to facilitate model parameterization and analysis. CTS integrates a number of physicochemical property calculators into the system including EPI Suite, SPARC, TEST and ChemAxon. The calculators are heterogeneous in their scientific methodologies, technology implementations and deployment stacks. CTS also includes a chemical transformation processing engine that has been loaded with reaction libraries for human biotransformation, abiotic reduction and abiotic hydrolysis. CTS implements a common interface for the disparate calculators accepting molecular identifiers (SMILES, IUPAC, CAS#, user-drawn molecule) before submission for processing. To make the system as accessible as possible and provide a consistent programmatic interface, we wrapped the calculators in a standardized RESTful Application Programming Interface (API) which makes it capable of servicing a much broader spectrum of clients without constraints to interoperability such as operating system or programming language. CTS is hosted in a shared cloud environment, the Quantitative Environmental

3D spectral imaging with synchrotron Fourier transform infrared spectro-microtomography

Treesearch

Michael C. Martin; Charlotte Dabat-Blondeau; Miriam Unger; Julia Sedlmair; Dilworth Y. Parkinson; Hans A. Bechtel; Barbara Illman; Jonathan M. Castro; Marco Keiluweit; David Buschke; Brenda Ogle; Michael J. Nasse; Carol J. Hirschmugl

2013-01-01

We report Fourier transform infrared spectro-microtomography, a nondestructive three-dimensional imaging approach that reveals the distribution of distinctive chemical compositions throughout an intact biological or materials sample. The method combines mid-infrared absorption contrast with computed tomographic data acquisition and reconstruction to enhance chemical...

Switching power supply

DOEpatents

Mihalka, A.M.

1984-06-05

The invention is a repratable capacitor charging, switching power supply. A ferrite transformer steps up a dc input. The transformer primary is in a full bridge configuration utilizing power MOSFETs as the bridge switches. The transformer secondary is fed into a high voltage, full wave rectifier whose output is connected directly to the energy storage capacitor. The transformer is designed to provide adequate leakage inductance to limit capacitor current. The MOSFETs are switched to the variable frequency from 20 to 50 kHz to charge a capacitor from 0.6 kV. The peak current in a transformer primary and secondary is controlled by increasing the pulse width as the capacitor charges. A digital ripple counter counts pulses and after a preselected desired number is reached an up-counter is clocked.

Chemical models and their mechanistic implications for the transformation of 6-cyanouridine 5'-monophosphate catalyzed by orotidine 5'-monophosphate decarboxylase.

PubMed

Wu, Yuen-Jen; Liao, Chen-Chieh; Jen, Cheng-Hung; Shih, Yu-Chiao; Chien, Tun-Cheng

2010-07-14

The reactions of 6-cyano-1,3-dimethyluracil have been studied as chemical models to illustrate the mechanism for the transformation of 6-cyanouridine 5'-monophosphate (6-CN-UMP) to barbiturate ribonucleoside 5'-monophosphate (BMP) catalyzed by orotidine 5'-monophosphate decarboxylase (ODCase). The results suggest that the Asp residue in the ODCase active site plays the role of a general base in the transformation.

Wide-bandwidth high-resolution search for extraterrestrial intelligence

NASA Technical Reports Server (NTRS)

Horowitz, Paul

1992-01-01

Research accomplished in the following areas is discussed: the antenna configuration; HEMT low-noise amplifiers; the downconverter; the Fast Fourier Transform Array; the backend array; and the backend and workstation.

Development of a hybrid chemical/mechanical heat pump

NASA Technical Reports Server (NTRS)

Grzyll, Lawrence R.; Silvestri, John J.; Scaringe, Robert P.

1991-01-01

The authors present the current development status of a hybrid chemical/mechanical heat pump for low-lift applications. The heat pump provides electronics cooling by evaporating a pure refrigerant from an absorbent/refrigerant mixture in a generator/cold plate. The current development focused on evaluation of absorbent/refrigerant pairs, corrosion testing, pump and compressor design, and electronic cold plate design. Two cycle configurations were considered. The first configuration utilized a standard mechanical compressor and pump. The second cycle configuration investigated pumps and compressors with non-moving parts. An innovative generator/cold plate design is also presented. The development to date shows that this cycle has about the same performance as standard vapor compression heat pumps with standard refrigerants but may have some performance and reliability advantages over vapor compression heat pumps.

Generalized fiber Fourier optics.

PubMed

Cincotti, Gabriella

2011-06-15

A twofold generalization of the optical schemes that perform the discrete Fourier transform (DFT) is given: new passive planar architectures are presented where the 2 × 2 3 dB couplers are replaced by M × M hybrids, reducing the number of required connections and phase shifters. Furthermore, the planar implementation of the discrete fractional Fourier transform (DFrFT) is also described, with a waveguide grating router (WGR) configuration and a properly modified slab coupler.

Linking educational leadership styles to the HR architecture for new teachers in primary education.

PubMed

Vekeman, Eva; Devos, Geert; Valcke, Martin

2016-01-01

This study aims to gain insight in the relationship between principals' leadership styles and the configuration of different HR practices for new teachers in primary education. Besides the longstanding interest in educational leadership as a key element in teacher and student performance, there is a growing interest in strategic human resource management (SHRM) in the educational sector. However, few educational studies link educational leadership to SHRM. In particular, this study examines the relationship between principals' instructional and transformational leadership style and principals' strategic and HR orientation in configuring HR practices for new teachers. Data were gathered using a mixed methods approach, including interviews with 75 principals as well as an online survey of 1058 teachers in Flemish primary education. Qualitative interview data were transformed and analysed together with the quantitative survey data using logistic regression and ANOVA analyses. The results indicate that both instructional and transformational leadership is associated with the strategic orientation of principals. The HR orientation, on the other hand, is not reflected in the principals' leadership style. Recommendations for further research in this area are discussed.

Space-time domain solutions of the wave equation by a non-singular boundary integral method and Fourier transform.

PubMed

Klaseboer, Evert; Sepehrirahnama, Shahrokh; Chan, Derek Y C

2017-08-01

The general space-time evolution of the scattering of an incident acoustic plane wave pulse by an arbitrary configuration of targets is treated by employing a recently developed non-singular boundary integral method to solve the Helmholtz equation in the frequency domain from which the space-time solution of the wave equation is obtained using the fast Fourier transform. The non-singular boundary integral solution can enforce the radiation boundary condition at infinity exactly and can account for multiple scattering effects at all spacings between scatterers without adverse effects on the numerical precision. More generally, the absence of singular kernels in the non-singular integral equation confers high numerical stability and precision for smaller numbers of degrees of freedom. The use of fast Fourier transform to obtain the time dependence is not constrained to discrete time steps and is particularly efficient for studying the response to different incident pulses by the same configuration of scatterers. The precision that can be attained using a smaller number of Fourier components is also quantified.

Anomalous magnetic configuration of Mn{sub 2}NiAl ribbon and the role of hybridization in the martensitic transformation of Mn{sub 50}Ni{sub 50−x}Al{sub x} ribbons

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

Zhao, R. B.; Department of Physics, Hebei Medical University, Shijiazhuang 050017; Zhao, D. W.

2014-12-08

The magnetic configuration of Mn{sub 2}NiAl ribbon has been investigated. In contrast to Ni{sub 2}MnAl, the compound Mn{sub 2}NiAl with considerable disorder does exhibit ferromagnetism and, due to exchange interaction competition, both ferromagnetic and antiferromagnetic moment orientations can coexist between nearest neighbor Mn atoms. This is unexpected in Heusler alloys. Regarding the mechanism of the martensitic transformation in Mn{sub 50}Ni{sub 50−x}Al{sub x}, it is found that increasing the Al content results in an unusual change in the lattice constant, a decrease of the transformation entropy change, and enhancement of the calculated electron localization. These results indicate that the p-d covalentmore » hybridization between Mn (or Ni) and Al atoms gradually increases at the expense of the d-d hybridization between Ni and Mn atoms. This leads to an increased stability of the austenite phase and a decrease of the martensitic transformation temperature. For 11 ≤ x ≤ 14, Mn{sub 50}Ni{sub 50−x}Al{sub x} ferromagnetic shape memory alloys are obtained.« less

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

Moroz, P.E.

A new stellarator configuration, the Double-Helix Stellarator (DHS), is introduced. This novel configuration features a double-helix center post as the only helical element of the stellarator coil system. The DHS configuration has many unique characteristics. One of them is the extreme low plasma aspect ratio, A {approx} 1--1.2. Other advantages include a high enclosed volume, appreciable rotational transform, and a possibility of extreme-high-{beta} MHD equilibria. Moreover, the DHS features improved transport characteristics caused by the absence of the magnetic field ripple on the outboard of the torus. Compactness, simplicity and modularity of the coil system add to the DHS advantagesmore » for fusion applications.« less

41 CFR 101-42.1101 - Federal supply classification (FSC) groups and classes which contain hazardous materials.

Code of Federal Regulations, 2011 CFR

2011-07-01

... that contain flammable chemicals. 5950 Coils and transformers Items containing polychlorinated... capacitors containing PCBs. 6120 Transformers: Distribution and power station Transformers containing PCBs...

41 CFR 101-42.1101 - Federal supply classification (FSC) groups and classes which contain hazardous materials.

Code of Federal Regulations, 2014 CFR

2014-07-01

... that contain flammable chemicals. 5950 Coils and transformers Items containing polychlorinated... capacitors containing PCBs. 6120 Transformers: Distribution and power station Transformers containing PCBs...

41 CFR 101-42.1101 - Federal supply classification (FSC) groups and classes which contain hazardous materials.

Code of Federal Regulations, 2013 CFR

2013-07-01

... that contain flammable chemicals. 5950 Coils and transformers Items containing polychlorinated... capacitors containing PCBs. 6120 Transformers: Distribution and power station Transformers containing PCBs...

41 CFR 101-42.1101 - Federal supply classification (FSC) groups and classes which contain hazardous materials.

Code of Federal Regulations, 2010 CFR

2010-07-01

... that contain flammable chemicals. 5950 Coils and transformers Items containing polychlorinated... capacitors containing PCBs. 6120 Transformers: Distribution and power station Transformers containing PCBs...

41 CFR 101-42.1101 - Federal supply classification (FSC) groups and classes which contain hazardous materials.

Code of Federal Regulations, 2012 CFR

2012-07-01

... that contain flammable chemicals. 5950 Coils and transformers Items containing polychlorinated... capacitors containing PCBs. 6120 Transformers: Distribution and power station Transformers containing PCBs...

Low-temperature synthesis and characterization of helical carbon fibers by one-step chemical vapour deposition

NASA Astrophysics Data System (ADS)

Jin, Yongzhong; Chen, Jian; Fu, Qingshan; Li, Binghong; Zhang, Huazhi; Gong, Yong

2015-01-01

Helical carbon fibers (HCNFs) were synthesized by one-step chemical vapour deposition using cupric tartrate as a catalyst at temperature below 500 °C. The bound rubber of natural rubber (NR)/HCNFs were also prepared in this study. The results of thermogravimetry-differential scanning calorimetry (TG/DSC) for cupric tartrate nanoparticles show that the transformation of C4H4CuO6 → Cu reaction occurs at ∼250-310 °C. The characterization of scanning electron microscopy (SEM), transmission electron microscope (TEM), X-ray diffraction (XRD) and Raman spectrum for the synthesized products confirms that the synthesis of HCNFs is highly temperature-dependent. The straight fibers with the fiber diameter of 100-400 nm are obtained at 280 °C and HCNFs can be synthesized at higher temperature, with the coil diameter of 0.5-1 μm and fiber diameter of 100-200 nm at 380 °C, and the coil diameter of ∼100 nm and fiber diameter of ∼80 nm at 480 °C. The maximum of the bound-rubber content (37%) can be obtained with the addition of 100 wt.% HCNFs in NR, which indicates that the coiled configuration of HCNFs makes a noticeable contribution to the reinforcement of NR/CB system.

Hypersonic three-dimensional nonequilibrium boundary-layer equations in generalized curvilinear coordinates

NASA Technical Reports Server (NTRS)

Lee, Jong-Hun

1993-01-01

The basic governing equations for the second-order three-dimensional hypersonic thermal and chemical nonequilibrium boundary layer are derived by means of an order-of-magnitude analysis. A two-temperature concept is implemented into the system of boundary-layer equations by simplifying the rather complicated general three-temperature thermal gas model. The equations are written in a surface-oriented non-orthogonal curvilinear coordinate system, where two curvilinear coordinates are non-orthogonial and a third coordinate is normal to the surface. The equations are described with minimum use of tensor expressions arising from the coordinate transformation, to avoid unnecessary confusion for readers. The set of equations obtained will be suitable for the development of a three-dimensional nonequilibrium boundary-layer code. Such a code could be used to determine economically the aerodynamic/aerothermodynamic loads to the surfaces of hypersonic vehicles with general configurations. In addition, the basic equations for three-dimensional stagnation flow, of which solution is required as an initial value for space-marching integration of the boundary-layer equations, are given along with the boundary conditions, the boundary-layer parameters, and the inner-outer layer matching procedure. Expressions for the chemical reaction rates and the thermodynamic and transport properties in the thermal nonequilibrium environment are explicitly given.

Improved amorphous/crystalline silicon interface passivation for heterojunction solar cells by low-temperature chemical vapor deposition and post-annealing treatment.

PubMed

Wang, Fengyou; Zhang, Xiaodan; Wang, Liguo; Jiang, Yuanjian; Wei, Changchun; Xu, Shengzhi; Zhao, Ying

2014-10-07

In this study, hydrogenated amorphous silicon (a-Si:H) thin films are deposited using a radio-frequency plasma-enhanced chemical vapor deposition (RF-PECVD) system. The Si-H configuration of the a-Si:H/c-Si interface is regulated by optimizing the deposition temperature and post-annealing duration to improve the minority carrier lifetime (τeff) of a commercial Czochralski (Cz) silicon wafer. The mechanism of this improvement involves saturation of the microstructural defects with hydrogen evolved within the a-Si:H films due to the transformation from SiH2 into SiH during the annealing process. The post-annealing temperature is controlled to ∼180 °C so that silicon heterojunction solar cells (SHJ) could be prepared without an additional annealing step. To achieve better performance of the SHJ solar cells, we also optimize the thickness of the a-Si:H passivation layer. Finally, complete SHJ solar cells are fabricated using different temperatures for the a-Si:H film deposition to study the influence of the deposition temperature on the solar cell parameters. For the optimized a-Si:H deposition conditions, an efficiency of 18.41% is achieved on a textured Cz silicon wafer.

Geometric Electron Models.

ERIC Educational Resources Information Center

Nika, G. Gerald; Parameswaran, R.

1997-01-01

Describes a visual approach for explaining the filling of electrons in the shells, subshells, and orbitals of the chemical elements. Enables students to apply the principles of atomic electron configuration while using manipulatives to model the building up of electron configurations as the atomic numbers of elements increase on the periodic…

Development of a high temperature microbial fermentation process for butanol

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

Jeor, Jeffery D. St.; Reed, David W.; Daubaras, Dayna L.

2015-08-01

Transforming renewable biomass into cost-competitive high-performance biofuels and bioproducts is key to the U.S. future energy and chemical needs. Butanol production by microbial fermentation for chemical conversion to polyolefins, elastomers, drop-in jet or diesel fuel, and other chemicals is a promising solution. A high temperature fermentation process could decrease energy costs, capital cost, give higher butanol production, and allow for continuous fermentation. In this paper, we describe our approach to genetically transform Geobacillus caldoxylosiliticus, using a pUCG18 plasmid, for potential insertion of a butanol production pathway. Transformation methods tested were electroporation of electrocompetent cells, ternary conjugation with E. coli donormore » and helper strains, and protoplast fusion. These methods have not been successful using the current plasmid. Growth controls show cells survive the various methods tested, suggesting the possibility of transformation inhibition from a DNA restriction modification system in G. caldoxylosiliticus, as reported in the literature.« less

Configurational entropy as a lifetime predictor and pattern discriminator for oscillons

NASA Astrophysics Data System (ADS)

Gleiser, Marcelo; Stephens, Michelle; Sowinski, Damian

2018-05-01

Oscillons are long-lived, spherically symmetric, attractor scalar field configurations that emerge as certain field configurations evolve in time. It has been known for many years that there is a direct correlation between the initial configuration's shape and the resulting oscillon lifetime: a shape memory. In this paper, we use an information-entropic measure of spatial complexity known as differential configurational entropy (DCE) to obtain estimates of oscillon lifetimes in scalar field theories with symmetric and asymmetric double-well potentials. The time-dependent DCE is built from the Fourier transform of the two-point correlation function of the energy density of the scalar field configuration. We obtain a scaling law correlating oscillon lifetimes and measures obtained from its evolving DCE. For the symmetric double well, for example, we show that we can apply DCE to predict an oscillon's lifetime with an average accuracy of 6% or better. We also show that the DCE acts as a pattern discriminator, able to distinguish initial configurations that evolve into long-lived oscillons from other nonperturbative short-lived fluctuations.

Chemical and microscopic characterization of outer seed coats of fossil and extant water plants

NASA Astrophysics Data System (ADS)

van Bergen, P. F.; Goñi, M.; Collinson, M. E.; Barrie, P. J.; Damsté, J. S. Sinninghe; De Leeuw, J. W.

1994-09-01

Sclerotic outer seed coat layers (testae) of three fossil and two extant water plant species were analyzed using scanning electron and light microscopy in addition to Curie-point pyrolysis, solid state 13C NMR, and CuO oxidation. Comparison between the chemical results from the fossil and extant samples reveals that the original resistant constituents in the sclerotic testae are native lignin-celluloses which are transformed to polyphenol macromolecules recognized in the fossil samples. The combination of microscopic and chemical data provides new insights regarding the early diagenetic processes by which lignin-cellulose-containing plant remains may have been transformed. In particular, the unaltered morphology in combination with major chemical modifications is used as the basis to postulate the timing and nature of lignin transformations. The combination of pyrolysis, solid state 13C NMR, and CuO oxidation is shown to be a powerful tool to characterize the chemical structure of testae of fossil and extant water plants.

Cheminformatics and Computational Chemistry: A Powerful ...

EPA Pesticide Factsheets

The registration of new chemicals under the Toxicological Substances Control Act (TSCA) and new pesticides under the Federal Insecticide, Fungicide, and Rodenticide Act (FIFRA) requires knowledge of the process science underlying the transformation of organic chemicals in natural ecosystems. The purpose of this presentation is to demonstrate how cheminformatics using chemical terms language in combination with the output of physicochemical property calculators can be employed to encode this knowledge and make it available to the appropriate decision makers. The encoded process science is realized through the execution of reaction libraries in simulators such as EPA’s Chemical Transformation Simulator (CTS). In support of the CTS, reaction libraries have or are currently being developed for a number of transformation processes including hydrolysis, abiotic reduction, photolysis and disinfection by-product formation. Examples of how the process science available in the peer-reviewed literature is being encoded will be presented. Presented at the 252nd American Chemical Society National Meeting:Aquatic Chemistry: Symposium in Honor of Professor Alan T. Stone

Linear transformer driver for pulse generation with fifth harmonic

DOEpatents

Mazarakis, Michael G.; Kim, Alexander A.; Sinebryukhov, Vadim A.; Volkov, Sergey N.; Kondratiev, Sergey S.; Alexeenko, Vitaly M.; Bayol, Frederic; Demol, Gauthier; Stygar, William A.; Leckbee, Joshua; Oliver, Bryan V.; Kiefer, Mark L.

2017-03-21

A linear transformer driver includes at least one ferrite ring positioned to accept a load. The linear transformer driver also includes a first, second, and third power delivery module. The first power delivery module sends a first energy in the form of a first pulse to the load. The second power delivery module sends a second energy in the form of a second pulse to the load. The third power delivery module sends a third energy in the form of a third pulse to the load. The linear transformer driver is configured to form a flat-top pulse by the superposition of the first, second, and third pulses. The first, second, and third pulses have different frequencies.

Charging system with galvanic isolation and multiple operating modes

DOEpatents

Kajouke, Lateef A.; Perisic, Milun; Ransom, Ray M.

2013-01-08

Systems and methods are provided for operating a charging system with galvanic isolation adapted for multiple operating modes. A vehicle charging system comprises a DC interface, an AC interface, a first conversion module coupled to the DC interface, and a second conversion module coupled to the AC interface. An isolation module is coupled between the first conversion module and the second conversion module. The isolation module comprises a transformer and a switching element coupled between the transformer and the second conversion module. The transformer and the switching element are cooperatively configured for a plurality of operating modes, wherein each operating mode of the plurality of operating modes corresponds to a respective turns ratio of the transformer.

Phase-space reaction network on a multisaddle energy landscape: HCN isomerization.

PubMed

Li, Chun-Biu; Matsunaga, Yasuhiro; Toda, Mikito; Komatsuzaki, Tamiki

2005-11-08

By using the HCN/CNH isomerization reaction as an illustrative vehicle of chemical reactions on multisaddle energy landscapes, we give explicit visualizations of molecular motions associated with a straight-through reaction tube in the phase space inside which all reactive trajectories pass from one basin to another, with eliminating recrossing trajectories in the configuration space. This visualization provides us with a chemical intuition of how chemical species "walk along" the reaction-rate slope in the multidimensional phase space compared with the intrinsic reaction path in the configuration space. The distinct nonergodic features in the two different HCN and CNH wells can be easily demonstrated by a section of Poincare surface of section in those potential minima, which predicts in a priori the pattern of trajectories residing in the potential well. We elucidate the global phase-space structure which gives rise to the non-Markovian dynamics or the dynamical correlation of sequential multisaddle chemical reactions. The phase-space structure relevant to the controllability of the product state in chemical reactions is also discussed.

Synthesis and characterization of tetraacetonitrilolithiumhexafluorophosphate crystal

NASA Astrophysics Data System (ADS)

Li, Xuecong; Li, Xuanli; Zhang, Zhiye; Yang, Lin; Zhong, Benhe; Wang, Xinlong

2015-08-01

Tetraacetonitrilolithiumhexafluorophosphate (Li(CH3CN)4PF6) crystal is an important intermediate in the preparation of high purity lithium hexafluorophosphate electrolyte via a simple transformation method. In this study, the crystal parameters were determined by X-ray powder diffraction analysis, which showed that it belongs to the triclinic system with space group P1. FTIR spectral studies identified the characteristic absorption bands of Ctbnd N and PF6- in the synthesized complex. Chemical analysis, gas chromatography, and ICP-AES results showed that the elementary ratio of Li:P:F: CH3CN in the complex is approximately: 1:1:6:4. Furthermore, the geometric optimization structure of Li(CH3CN)4PF6 was obtained using GAUSSIAN 09 program on a B3LYP/6-31+G(d, p) level. In this structure, two acetonitrile ligands bind strongly with the Li+ ion, whereas the other two are weakly-coordinated with lithium. The results of solid-state 13C-, 31P-, and 19F-NMR spectra confirmed that this configuration is reasonable.

Molecular structure and ring tunneling of phenyl formate as observed by microwave spectroscopy and quantum chemistry

NASA Astrophysics Data System (ADS)

Ferres, Lynn; Mouhib, Halima; Stahl, Wolfgang; Schwell, Martin; Nguyen, Ha Vinh Lam

2017-07-01

Phenyl formate has been investigated by molecular jet Fourier-transform microwave spectroscopy in the frequency range from 2 to 26.5 GHz. Quantum chemical calculations at the MP2/6-311++G(d,p) level of theory indicate that this molecule does not have a plane of symmetry at equilibrium, and that the phenyl ring performs a large amplitude tunneling motion from one side of the Cs configuration to the other. The tilt angle of the ring out of the Hsbnd (Cdbnd O)O plane is ±70° and the calculated tunneling barrier is only 28 cm-1. The two lowest torsional states vt = 0 and 1 are assigned in the experimental spectrum and fitted using the program SPFIT/SPCAT. The Coriolis splitting ΔE between these states is 46.2231(25) GHz, very close to the value of 48.24 GHz calculated using a simple two-top torsional Hamiltonian of the formate group and the phenyl ring.

Coherent structural trapping through wave packet dispersion during photoinduced spin state switching

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

Lemke, Henrik T.; Kjær, Kasper S.; Hartsock, Robert

The description of ultrafast nonadiabatic chemical dynamics during molecular photo-transformations remains challenging because electronic and nuclear configurations impact each other and cannot be treated independently. Here we gain experimental insights, beyond the Born–Oppenheimer approximation, into the light-induced spin-state trapping dynamics of the prototypical [Fe(bpy)3]2+ compound by time-resolved X-ray absorption spectroscopy at sub-30-femtosecond resolution and high signal-to-noise ratio. The electronic decay from the initial optically excited electronic state towards the high spin state is distinguished from the structural trapping dynamics, which launches a coherent oscillating wave packet (265 fs period), clearly identified as molecular breathing. Throughout the structural trapping, the dispersionmore » of the wave packet along the reaction coordinate reveals details of intramolecular vibronic coupling before a slower vibrational energy dissipation to the solution environment. These findings illustrate how modern time-resolved X-ray absorption spectroscopy can provide key information to unravel dynamic details of photo-functional molecules.« less

Reconfigurable Three-Dimensional Gold Nanorod Plasmonic Nanostructures Organized on DNA Origami Tripod.

PubMed

Zhan, Pengfei; Dutta, Palash K; Wang, Pengfei; Song, Gang; Dai, Mingjie; Zhao, Shu-Xia; Wang, Zhen-Gang; Yin, Peng; Zhang, Wei; Ding, Baoquan; Ke, Yonggang

2017-02-28

Distinct electromagnetic properties can emerge from the three-dimensional (3D) configuration of a plasmonic nanostructure. Furthermore, the reconfiguration of a dynamic plasmonic nanostructure, driven by physical or chemical stimuli, may generate a tailored plasmonic response. In this work, we constructed a 3D reconfigurable plasmonic nanostructure with controllable, reversible conformational transformation using bottom-up DNA self-assembly. Three gold nanorods (AuNRs) were positioned onto a reconfigurable DNA origami tripod. The internanorod angle and distance were precisely tuned through operating the origami tripod by toehold-mediated strand displacement. The transduction of conformational change manifested into a controlled shift of the plasmonic resonance peak, which was studied by dark-field microscopy, and agrees well with electrodynamic calculations. This new 3D plasmonic nanostructure not only provides a method to study the plasmonic resonance of AuNRs at prescribed 3D conformations but also demonstrates that DNA origami can serve as a general self-assembly platform for constructing various 3D reconfigurable plasmonic nanostructures with customized optical properties.

Advances in algal-prokaryotic wastewater treatment: A review of nitrogen transformations, reactor configurations and molecular tools.

PubMed

Wang, Meng; Keeley, Ryan; Zalivina, Nadezhda; Halfhide, Trina; Scott, Kathleen; Zhang, Qiong; van der Steen, Peter; Ergas, Sarina J

2018-07-01

The synergistic activity of algae and prokaryotic microorganisms can be used to improve the efficiency of biological wastewater treatment, particularly with regards to nitrogen removal. For example, algae can provide oxygen through photosynthesis needed for aerobic degradation of organic carbon and nitrification and harvested algal-prokaryotic biomass can be used to produce high value chemicals or biogas. Algal-prokaryotic consortia have been used to treat wastewater in different types of reactors, including waste stabilization ponds, high rate algal ponds and closed photobioreactors. This review addresses the current literature and identifies research gaps related to the following topics: 1) the complex interactions between algae and prokaryotes in wastewater treatment; 2) advances in bioreactor technologies that can achieve high nitrogen removal efficiencies in small reactor volumes, such as algal-prokaryotic biofilm reactors and enhanced algal-prokaryotic treatment systems (EAPS); 3) molecular tools that have expanded our understanding of the activities of algal and prokaryotic communities in wastewater treatment processes. Copyright © 2018 Elsevier Ltd. All rights reserved.

Coherent structural trapping through wave packet dispersion during photoinduced spin state switching

DOE PAGES

Lemke, Henrik T.; Kjær, Kasper S.; Hartsock, Robert; ...

2017-05-24

The description of ultrafast nonadiabatic chemical dynamics during molecular photo-transformations remains challenging because electronic and nuclear configurations impact each other and cannot be treated independently. Here we gain experimental insights, beyond the Born–Oppenheimer approximation, into the light-induced spin-state trapping dynamics of the prototypical [Fe(bpy)3]2+ compound by time-resolved X-ray absorption spectroscopy at sub-30-femtosecond resolution and high signal-to-noise ratio. The electronic decay from the initial optically excited electronic state towards the high spin state is distinguished from the structural trapping dynamics, which launches a coherent oscillating wave packet (265 fs period), clearly identified as molecular breathing. Throughout the structural trapping, the dispersionmore » of the wave packet along the reaction coordinate reveals details of intramolecular vibronic coupling before a slower vibrational energy dissipation to the solution environment. These findings illustrate how modern time-resolved X-ray absorption spectroscopy can provide key information to unravel dynamic details of photo-functional molecules.« less

Coherent structural trapping through wave packet dispersion during photoinduced spin state switching

NASA Astrophysics Data System (ADS)

Lemke, Henrik T.; Kjær, Kasper S.; Hartsock, Robert; van Driel, Tim B.; Chollet, Matthieu; Glownia, James M.; Song, Sanghoon; Zhu, Diling; Pace, Elisabetta; Matar, Samir F.; Nielsen, Martin M.; Benfatto, Maurizio; Gaffney, Kelly J.; Collet, Eric; Cammarata, Marco

2017-05-01

The description of ultrafast nonadiabatic chemical dynamics during molecular photo-transformations remains challenging because electronic and nuclear configurations impact each other and cannot be treated independently. Here we gain experimental insights, beyond the Born-Oppenheimer approximation, into the light-induced spin-state trapping dynamics of the prototypical [Fe(bpy)3]2+ compound by time-resolved X-ray absorption spectroscopy at sub-30-femtosecond resolution and high signal-to-noise ratio. The electronic decay from the initial optically excited electronic state towards the high spin state is distinguished from the structural trapping dynamics, which launches a coherent oscillating wave packet (265 fs period), clearly identified as molecular breathing. Throughout the structural trapping, the dispersion of the wave packet along the reaction coordinate reveals details of intramolecular vibronic coupling before a slower vibrational energy dissipation to the solution environment. These findings illustrate how modern time-resolved X-ray absorption spectroscopy can provide key information to unravel dynamic details of photo-functional molecules.

Atomic force microscope with combined FTIR-Raman spectroscopy having a micro thermal analyzer

DOEpatents

Fink, Samuel D [Aiken, SC; Fondeur, Fernando F [North Augusta, SC

2011-10-18

An atomic force microscope is provided that includes a micro thermal analyzer with a tip. The micro thermal analyzer is configured for obtaining topographical data from a sample. A raman spectrometer is included and is configured for use in obtaining chemical data from the sample.

Determination of absolute configuration of natural products: theoretical calculation of electronic circular dichroism as a tool

USDA-ARS?s Scientific Manuscript database

Determination of absolute configuration (AC) is one of the most challenging features in the structure elucidation of chiral natural products, especially those with complex structures. With revolutionary advancements in the area of quantum chemical calculations of chiroptical spectroscopy over the pa...

Realization of a thermal cloak-concentrator using a metamaterial transformer.

PubMed

Liu, Ding-Peng; Chen, Po-Jung; Huang, Hsin-Haou

2018-02-06

By combining rotating squares with auxetic properties, we developed a metamaterial transformer capable of realizing metamaterials with tunable functionalities. We investigated the use of a metamaterial transformer-based thermal cloak-concentrator that can change from a cloak to a concentrator when the device configuration is transformed. We established that the proposed dual-functional metamaterial can either thermally protect a region (cloak) or focus heat flux in a small region (concentrator). The dual functionality was verified by finite element simulations and validated by experiments with a specimen composed of copper, epoxy, and rotating squares. This work provides an effective and efficient method for controlling the gradient of heat, in addition to providing a reference for other thermal metamaterials to possess such controllable functionalities by adapting the concept of a metamaterial transformer.

Evaluation of prestress cable strain in multiple beam configurations.

DOT National Transportation Integrated Search

1996-08-01

A system to measure prestress cable strain was fabricated, software written, and the unit calibrated. Strain measurements were made by attaching four Linear Variable Differential Transformers (LVDT) to prestress cable before they were stressed.

Development of a High-Throughput Microwave Imaging System for Concealed Weapons Detection

DTIC Science & Technology

2016-07-15

hardware. Index Terms—Microwave imaging, multistatic radar, Fast Fourier Transform (FFT). I. INTRODUCTION Near-field microwave imaging is a non-ionizing...configuration, but its computational demands are extreme. Fast Fourier Transform (FFT) imaging has long been used to efficiently construct images sampled with...Simulated image of 25 point scatterers imaged at range 1.5m, with array layout depicted in Fig. 3. Left: image formed with Equation (5) ( Fourier

Recent Advances in Metal-Organic Frameworks for Heterogeneous Catalyzed Organic Transformations

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

Sabale, Sandip R.; Zheng, Jian; Vemuri, Venkata Rama Ses

2016-12-12

In this review, we have summarized the recent advances in MOF based heterogeneous catalytic chemistry. Catalytic performance of various configurations of MOFs such as active sites, post synthetic modification and MOF derived catalyst, has been summarized in the context of various organic transformation reactions. Post synthetic modification of MOFs via functionalization of organic linkers with active catalytic moieties was deliberated. Also, efficacy of carbonaceous catalysts derived from MOFs was discussed.

Upper Secondary French Students, Chemical Transformations and the "Register of Models": A Cross-Sectional Study

ERIC Educational Resources Information Center

Cokelez, Aytekin; Dumon, Alain; Taber, Keith S.

2008-01-01

The purpose of this study is to identify how upper secondary school French students (Grade 10-12) interpret chemical transformation with regards to the changes within molecules and atoms, and in terms of intramolecular and/or intermolecular bond breaking. In order to identify and describe the students' assimilated knowledge, four questions were…

How do bendy straws bend? A study of re-configurability of multi-stable corrugated shells

NASA Astrophysics Data System (ADS)

Bende, Nakul; Selden, Sarah; Evans, Arthur; Santangelo, Christian; Hayward, Ryan

Shape programmable systems have evolved to allow for reconfiguration of structures through a variety of mechanisms including swelling, stress-relaxation, and thermal expansion. Particularly, there has been a recent interest in systems that exhibit bi-stability or multi-stability to achieve transformation between two or more pre-programmed states. Here, we study the ubiquitous architecture of corrugated shells, such as drinking straws or bellows, which has been well known for centuries. Some of these structures exhibit almost continuous stability amongst a wide range of reconfigurable shapes, but the underlying mechanisms are not well understood. To understand multi-stability in `bendy-straw' structures, we study the unit bi-conical segment using experiments and finite element modeling to elucidate the key geometrical and mechanical factors responsible for its multi-stability. The simple transformations of a unit segment - a change in length or angle can impart complex re-configurability of a structure containing many of these units. The fundamental understanding provided of this simple multi-stable building block could yield improvements in shape re-configurability for a wide array of applications such as corrugated medical tubing, robotics, and deployable structures. NSF EFRI ODISSEI-1240441.

Fast Atomic-Scale Chemical Imaging of Crystalline Materials and Dynamic Phase Transformations

DOE PAGES

Lu, Ping; Yuan, Ren Liang; Ihlefeld, Jon F.; ...

2016-03-04

Chemical imaging at the atomic-scale provides a useful real-space approach to chemically investigate solid crystal structures, and has been recently demonstrated in aberration corrected scanning transmission electron microscopy (STEM). Atomic-scale chemical imaging by STEM using energy-dispersive X-ray spectroscopy (EDS) offers easy data interpretation with a one-to-one correspondence between image and structure but has a severe shortcoming due to the poor efficiency of X-ray generation and collection. As a result, it requires a long acquisition time of typical > few 100 seconds, limiting its potential applications. Here we describe the development of an atomic-scale STEM EDS chemical imaging technique that cutsmore » the acquisition time to one or a few seconds, efficiently reducing the acquisition time by more than 100 times. This method was demonstrated using LaAlO 3 (LAO) as a model crystal. Applying this method to the study of phase transformation induced by electron-beam radiation in a layered lithium transition-metal (TM) oxide, i.e., Li[Li 0.2Ni 0.2Mn 0.6]O 2 (LNMO), a cathode materials for lithium-ion batteries, we obtained a time-series of the atomic-scale chemical imaging, showing the transformation progressing by preferably jumping of Ni atoms from the TM layers into the Li-layers. The new capability offers an opportunity for temporal, atomic-scale chemical mapping of crystal structures for the investigation of materials susceptible to electron irradiation as well as phase transformation and dynamics at the atomic-scale.« less

Waste remediation

DOEpatents

Halas, Nancy J.; Nordlander, Peter; Neumann, Oara

2017-01-17

A system including a steam generation system and a chamber. The steam generation system includes a complex and the steam generation system is configured to receive water, concentrate electromagnetic (EM) radiation received from an EM radiation source, apply the EM radiation to the complex, where the complex absorbs the EM radiation to generate heat, and transform, using the heat generated by the complex, the water to steam. The chamber is configured to receive the steam and an object, wherein the object is of medical waste, medical equipment, fabric, and fecal matter.

Waste remediation

DOEpatents

Halas, Nancy J.; Nordlander, Peter; Neumann, Oara

2015-12-29

A system including a steam generation system and a chamber. The steam generation system includes a complex and the steam generation system is configured to receive water, concentrate electromagnetic (EM) radiation received from an EM radiation source, apply the EM radiation to the complex, where the complex absorbs the EM radiation to generate heat, and transform, using the heat generated by the complex, the water to steam. The chamber is configured to receive the steam and an object, wherein the object is of medical waste, medical equipment, fabric, and fecal matter.

Theory of chemical kinetics and charge transfer based on nonequilibrium thermodynamics.

PubMed

Bazant, Martin Z

2013-05-21

Advances in the fields of catalysis and electrochemical energy conversion often involve nanoparticles, which can have kinetics surprisingly different from the bulk material. Classical theories of chemical kinetics assume independent reactions in dilute solutions, whose rates are determined by mean concentrations. In condensed matter, strong interactions alter chemical activities and create variations that can dramatically affect the reaction rate. The extreme case is that of a reaction coupled to a phase transformation, whose kinetics must depend not only on the order parameter but also on its gradients at phase boundaries. Reaction-driven phase transformations are common in electrochemistry, when charge transfer is accompanied by ion intercalation or deposition in a solid phase. Examples abound in Li-ion, metal-air, and lead-acid batteries, as well as metal electrodeposition-dissolution. Despite complex thermodynamics, however, the standard kinetic model is the Butler-Volmer equation, based on a dilute solution approximation. The Marcus theory of charge transfer likewise considers isolated reactants and neglects elastic stress, configurational entropy, and other nonidealities in condensed phases. The limitations of existing theories recently became apparent for the Li-ion battery material LixFePO4 (LFP). It has a strong tendency to separate into Li-rich and Li-poor solid phases, which scientists believe limits its performance. Chemists first modeled phase separation in LFP as an isotropic "shrinking core" within each particle, but experiments later revealed striped phase boundaries on the active crystal facet. This raised the question: What is the reaction rate at a surface undergoing a phase transformation? Meanwhile, dramatic rate enhancement was attained with LFP nanoparticles, and classical battery models could not predict the roles of phase separation and surface modification. In this Account, I present a general theory of chemical kinetics, developed over the past 7 years, which is capable of answering these questions. The reaction rate is a nonlinear function of the thermodynamic driving force, the free energy of reaction, expressed in terms of variational chemical potentials. The theory unifies and extends the Cahn-Hilliard and Allen-Cahn equations through a master equation for nonequilibrium chemical thermodynamics. For electrochemistry, I have also generalized both Marcus and Butler-Volmer kinetics for concentrated solutions and ionic solids. This new theory provides a quantitative description of LFP phase behavior. Concentration gradients and elastic coherency strain enhance the intercalation rate. At low currents, the charge-transfer rate is focused on exposed phase boundaries, which propagate as "intercalation waves", nucleated by surface wetting. Unexpectedly, homogeneous reactions are favored above a critical current and below a critical size, which helps to explain the rate capability of LFP nanoparticles. Contrary to other mechanisms, elevated temperatures and currents may enhance battery performance and lifetime by suppressing phase separation. The theory has also been extended to porous electrodes and could be used for battery engineering with multiphase active materials. More broadly, the theory describes nonequilibrium chemical systems at mesoscopic length and time scales, beyond the reach of molecular simulations and bulk continuum models. The reaction rate is consistently defined for inhomogeneous, nonequilibrium states, for example, with phase separation, large electric fields, or mechanical stresses. This research is also potentially applicable to fluid extraction from nanoporous solids, pattern formation in electrophoretic deposition, and electrochemical dynamics in biological cells.

A platform for exploration into chaining of web services for clinical data transformation and reasoning.

PubMed

Maldonado, José Alberto; Marcos, Mar; Fernández-Breis, Jesualdo Tomás; Parcero, Estíbaliz; Boscá, Diego; Legaz-García, María Del Carmen; Martínez-Salvador, Begoña; Robles, Montserrat

2016-01-01

The heterogeneity of clinical data is a key problem in the sharing and reuse of Electronic Health Record (EHR) data. We approach this problem through the combined use of EHR standards and semantic web technologies, concretely by means of clinical data transformation applications that convert EHR data in proprietary format, first into clinical information models based on archetypes, and then into RDF/OWL extracts which can be used for automated reasoning. In this paper we describe a proof-of-concept platform to facilitate the (re)configuration of such clinical data transformation applications. The platform is built upon a number of web services dealing with transformations at different levels (such as normalization or abstraction), and relies on a collection of reusable mappings designed to solve specific transformation steps in a particular clinical domain. The platform has been used in the development of two different data transformation applications in the area of colorectal cancer.

Wetlands in Changed Landscapes: The Influence of Habitat Transformation on the Physico-Chemistry of Temporary Depression Wetlands

PubMed Central

Bird, Matthew S.; Day, Jenny A.

2014-01-01

Temporary wetlands dominate the wet season landscape of temperate, semi-arid and arid regions, yet, other than their direct loss to development and agriculture, little information exists on how remaining wetlands have been altered by anthropogenic conversion of surrounding landscapes. This study investigates relationships between the extent and type of habitat transformation around temporary wetlands and their water column physico-chemical characteristics. A set of 90 isolated depression wetlands (seasonally inundated) occurring on coastal plains of the south-western Cape mediterranean-climate region of South Africa was sampled during the winter/spring wet season of 2007. Wetlands were sampled across habitat transformation gradients according to the areal cover of agriculture, urban development and alien invasive vegetation within 100 and 500 m radii of each wetland edge. We hypothesized that the principal drivers of physico-chemical conditions in these wetlands (e.g. soil properties, basin morphology) are altered by habitat transformation. Multivariate multiple regression analyses (distance-based Redundancy Analysis) indicated significant associations between wetland physico-chemistry and habitat transformation (overall transformation within 100 and 500 m, alien vegetation cover within 100 and 500 m, urban cover within 100 m); although for significant regressions the amount of variation explained was very low (range: ∼2 to ∼5.5%), relative to that explained by purely spatio-temporal factors (range: ∼35.5 to ∼43%). The nature of the relationships between each type of transformation in the landscape and individual physico-chemical variables in wetlands were further explored with univariate multiple regressions. Results suggest that conservation of relatively narrow (∼100 m) buffer strips around temporary wetlands is likely to be effective in the maintenance of natural conditions in terms of physico-chemical water quality. PMID:24533161

Synergistic Catalysis: A Powerful Synthetic Strategy for New Reaction Development

PubMed Central

Allen, Anna E.; MacMillan, David W. C.

2012-01-01

Synergistic catalysis is a synthetic strategy wherein both the nucleophile and the electrophile are simultaneously activated by two separate and distinct catalysts to afford a single chemical transformation. This powerful catalysis strategy leads to several benefits, specifically synergistic catalysis can (i) introduce new, previously unattainable chemical transformations, (ii) improve the efficiency of existing transformations, and (iii) create or improve catalytic enantioselectivity where stereocontrol was previously absent or challenging. This perspective aims to highlight these benefits using many of the successful examples of synergistic catalysis found in the literature. PMID:22518271

Chromophores in phenylenevinylene-based conjugated polymers: role of conformational kinks and chemical defects.

PubMed

Hennebicq, Emmanuelle; Deleener, Caroline; Brédas, Jean-Luc; Scholes, Gregory D; Beljonne, David

2006-08-07

The influence of chemical defects and conformational kinks on the nature of the lowest electronic excitations in phenylenevinylene-based polymers is assessed at the semiempirical quantum-chemical level. The amount of excited-state localization and the amplitude of through-space (Coulomb-like) versus through-bond (charge-transfer-like) interactions have been quantified by comparing the results provided by excitonic and supermolecular models. While excitation delocalization among conjugated segments delineated by the defects occurs in the acceptor configuration, self-confinement on individual chromophores follows from geometric relaxation in the excited-state donor configuration. The extent of excited-state localization is found to be sensitive to both the nature of the defect and the length of the conjugated chains. Implications for resonant energy transfer along conjugated polymer chains are discussed.

Microbial Transformation of Dicarboxylic Acids by Airborne Bacteria

NASA Astrophysics Data System (ADS)

Cote, V.; Ariya, P.

2004-05-01

Organic aerosols are assumed to be key players in driving climatic changes and can cause health problems for human. Dicarboxylic acids (DCA) include a large fraction of identified important class of organic aerosols. In addition to direct sources, DCA are partly formed as the result of ozonolysis of terpenes and cyclic alkenes. Previous works in our laboratory show that airborne fungi collected from urban and suburban air play an important role in the transformation of severals organic aerosols such as DCA. Our present study focuses on understanding the potential chemical transformation induced by airborne bacteria and on identification of the transformation products. Airborne bacteria have been collected using a biosampler and cultivated on a solid media. Each bacterial colony is being tested by HPLC for their ability to transform DCA in liquid cultures. Also, GC-MS, SPME and NMR are being used to identify the metabolites generated from the transformation. We will present our preliminary results and we will discuss the application of bacterial activities on the chemical transformation of organics in atmosphere.

Topics In Chemical Instrumentation: Fourier Transformations for Chemists Part I. Introduction to the Fourier Transform.

ERIC Educational Resources Information Center

Glasser, L.

1987-01-01

This paper explores how Fourier Transform (FT) mimics spectral transformation, how this property can be exploited to advantage in spectroscopy, and how the FT can be used in data treatment. A table displays a number of important FT serial/spectral pairs related by Fourier Transformations. A bibliography and listing of computer software related to…

Change in Frictional Behavior during Olivine Serpentinization

NASA Astrophysics Data System (ADS)

Xing, T.; Zhu, W.; French, M. E.; Belzer, B.

2017-12-01

Hydration of mantle peridotites (serpentinization) is pervasive at plate boundaries. It is widely accepted that serpentinization is intrinsically linked to hydromechanical processes within the sub-seafloor, where the interplay between cracking, fluid supply and chemical reactions is responsible for a spectrum of fault slip, from earthquake swarms at the transform faults, to slow slip events at the subduction zone. Previous studies demonstrate that serpentine minerals can either promote slip or creep depend on many factors that include sliding velocity, temperature, pressure, interstitial fluids, etc. One missing link from the experimental investigation of serpentine to observations of tectonic faults is the extent of alteration necessary for changing the frictional behaviors. We quantify changes in frictional behavior due to serpentinization by conducting experiments after in-situ serpentinization of olivine gouge. In the sample configuration a layer of powder is sandwiched between porous sandstone blocks with 35° saw-cut surface. The starting material of fine-grained (63 120 µm) olivine powder is reacted with deionized water for 72 hours at 150°C before loading starts. Under the conventional triaxial configuration, the sample is stressed until sliding occurs within the gouge. A series of velocity-steps is then performed to measure the response of friction coefficient to variations of sliding velocity from which the rate-and-state parameters are deduced. For comparison, we measured the frictional behavior of unaltered olivine and pure serpentine gouges.Our results confirm that serpentinization causes reduced frictional strength and velocity weakening. In unaltered olivine gouge, an increase in frictional resistance with increasing sliding velocity is observed, whereas the serpentinized olivine and serpentine gouges favor velocity weakening behaviors at the same conditions. Furthermore, we observed that high pore pressures cause velocity weakening in olivine but velocity strengthening in serpentine. The alteration of frictional behavior is considerable even though the fraction of altered olivine is miniscule. Contrasting frictional responses between olivine and serpentine gouges in response to high pore pressure shed some light on faulting in ultramafic chemical environments.

Chunking Strategy as a Tool for Teaching Electron Configuration

ERIC Educational Resources Information Center

Adhikary, Chandan; Sana, Sibananda; Chattopadhyay, K. N.

2015-01-01

Chunk-based strategy and mnemonics have been developed to write ground state electron configurations of elements, which is a routine exercise for the higher secondary (pre-university) level general chemistry students. To assimilate a better understanding of the nature of chemical reactions, an adequate knowledge of the periodic table of elements…

Speciation of organic phosphorus in a sediment profile of Lake Taihu. I: Chemical forms and their transformation.

PubMed

Xu, Di; Ding, Shiming; Li, Bin; Bai, Xiuling; Fan, Chengxin; Zhang, Chaosheng

2013-04-01

Organic phosphorus (nonreactive P, NRP) is a major component of P in sediments, but information about its chemical forms and dynamic transformation is limited. The chemical forms and dynamic behaviors of NRP in a sediment profile from Lake Taihu, a freshwater and eutrophic lake in China, were investigated. Five forms of NRP in the sediments were extracted based on a chemical fractionation technique, including easily labile NRP (NaHCO3-NRP), reactive metal oxide-bound NRP (HCl-NRP), humic acid-associated NRP (NaOH-NRP(HA)), fulvic acid-associated NRP (NaOH-NRP(FA)) and residual NRP (Res-TP). There were notable transformations with increasing sediment depth from the labile NaHCO3-NRP and NaOH-NRP pools to the recalcitrant HCl-NRP and Res-TP pools, which caused the NRP to become increasingly recalcitrant as the early diagenetic processes proceeded. Further analyses showed that the relative changes in contents of organic matter and reactive Fe oxides in the sediment profile triggered a competition for binding NRP fractions and led to the transformation of NRP. The results highlighted the importance of abiotic processes in regulating the diagenesis of organic P and its stability in sediments.

Direct measurement for organic solvents diffusion using ultra-sensitive optical resonator

NASA Astrophysics Data System (ADS)

Ali, Amir R.; Elias, Catherine M.

2017-06-01

In this paper, novel techniques using ultra-sensitive chemical optical sensor based on whispering gallery modes (WGM) are proposed through two different configurations. The first one will use a composite micro-sphere, when the solvent interacts with the polymeric optical sensors through diffusion the sphere start to swallow that solvent. In turn, that leads to change the morphology and mechanical properties of the polymeric spheres. Also, these changes could be measured by tracking the WGM shifts. Several experiments were carried out to study the solvent induced WGM shift using microsphere immersed in a solvent atmosphere. It can be potentially used for sensing the trace organic solvents like ethanol and methanol. The second configuration will use a composite beam nitrocellulose composite (NC) structure that acts as a sensing element. In this configuration, a beam is anchored to a substrate in one end, and the other end is compressing the polymeric sphere causing a shift in its WGM. When a chemical molecule is attached to the beam, the resonant frequency of the cantilever will be changed for a certain amount. By sensing this certain resonant frequency change, the existence of a single chemical molecule can be detected. A preliminary experimental model is developed to describe the vibration of the beam structure. The resonant frequency change of the cantilever due to attached mass is examined imperially using acetone as an example. Breath diagnosis can use this configuration in diabetic's diagnosis. Since, solvent like acetone concentration in human breath leads to a quick, convenient, accurate and painless breath diagnosis of diabetics. These micro-optical sensors have been examined using preliminary experiments to fully investigate its response. The proposed chemical sensor can achieve extremely high sensitivity in molecular level.

Rotary Transformer

NASA Technical Reports Server (NTRS)

McLyman, Colonel Wm. T.

1996-01-01

None given. From first Par: Many spacecraft (S/C) and surface rovers require the transfer of signals and power across rotating interfaces. Science instruments, antennas and solar arrays are elements needing rotary power transfer for certain (S/C) configurations. Delivery of signal and power has mainly been done by using the simplest means, the slip ring approach. This approach, although simple, leaves debris generating noise over a period of time...The rotary transformer is a good alternative to slip rings for signal and power transfer.

First order coupled dynamic model of flexible space structures with time-varying configurations

NASA Astrophysics Data System (ADS)

Wang, Jie; Li, Dongxu; Jiang, Jianping

2017-03-01

This paper proposes a first order coupled dynamic modeling method for flexible space structures with time-varying configurations for the purpose of deriving the characteristics of the system. The model considers the first time derivative of the coordinate transformation matrix between the platform's body frame and the appendage's floating frame. As a result it can accurately predict characteristics of the system even if flexible appendages rotate with complex trajectory relative to the rigid part. In general, flexible appendages are fixed on the rigid platform or forced to rotate with a slow angular velocity. So only the zero order of the transformation matrix is considered in conventional models. However, due to neglecting of time-varying terms of the transformation matrix, these models introduce severe error when appendages, like antennas, for example, rotate with a fast speed relative to the platform. The first order coupled dynamic model for flexible space structures proposed in this paper resolve this problem by introducing the first time derivative of the transformation matrix. As a numerical example, a central core with a rotating solar panel is considered and the results are compared with those given by the conventional model. It has been shown that the first order terms are of great importance on the attitude of the rigid body and dynamic response of the flexible appendage.

Optical design of optical synthetic aperture telescope

NASA Astrophysics Data System (ADS)

Zhou, Chenghao; Wang, Zhile

2018-03-01

Optical synthetic aperture (OSA) is a promising solution for very high-resolution imaging while reducing its volume and mass. In this paper, first, the configuration of OSA systems are analyzed and the design methods of two types (Fizeau and Michelson) of OSA systems are summarized and researched. Second, Fizeau and Michelson OSA prototype systems are designed in detail. In the Michelson configuration, the instrument is made of sub-telescopes distributed in entrance pupil and combined by a common telescope via phase delay line. The design of Michelson configuration is more difficult than that of Fizeau configuration. In the design of Fizeau configuration, according to the third aberration theory tworeflective system is designed. Then the primary mirror of the two mirror system is replaced by the synthetic aperture. The whole system was simulated by Zemax software to obtain the Modulation transform function (MTF). In the design of Michelson configuration, the system is first divided into three parts: the afocal interferometric telescopes, beam combiner system and phase delay line. The three parts are designed respectively and then combined in Zemax software to obtain the MTF.

Oceanic ridges and transform faults: Their intersection angles and resistance to plate motion

USGS Publications Warehouse

Lachenbruch, A.H.; Thompson, G.A.

1972-01-01

The persistent near-orthogonal pattern formed by oceanic ridges and transform faults defies explanation in terms of rigid plates because it probably depends on the energy associated with deformation. For passive spreading, it is likely that the ridges and transforms adjust to a configuration offering minimum resistance to plate separation. This leads to a simple geometric model which yields conditions for the occurrence of transform faults and an aid to interpretation of structural patterns in the sea floor. Under reasonable assumptions, it is much more difficult for diverging plates to spread a kilometer of ridge than to slip a kilometer of transform fault, and the patterns observed at spreading centers might extend to lithospheric depths. Under these conditions, the resisting force at spreading centers could play a significant role in the dynamics of plate-tectonic systems. ?? 1972.

Comparison between wavelet and wavelet packet transform features for classification of faults in distribution system

NASA Astrophysics Data System (ADS)

Arvind, Pratul

2012-11-01

The ability to identify and classify all ten types of faults in a distribution system is an important task for protection engineers. Unlike transmission system, distribution systems have a complex configuration and are subjected to frequent faults. In the present work, an algorithm has been developed for identifying all ten types of faults in a distribution system by collecting current samples at the substation end. The samples are subjected to wavelet packet transform and artificial neural network in order to yield better classification results. A comparison of results between wavelet transform and wavelet packet transform is also presented thereby justifying the feature extracted from wavelet packet transform yields promising results. It should also be noted that current samples are collected after simulating a 25kv distribution system in PSCAD software.

Cheminformatics Applications and Physicochemical Property ...

EPA Pesticide Factsheets

The registration of new chemicals under the Toxic Substances Control Act (TSCA) and new pesticides under the Federal Insecticide, Fungicide, and Rodenticide Act (FIFRA) requires knowledge of the process science underlying the transport and transformation of organic chemicals in natural ecosystems. The purpose of this presentation is to demonstrate how cheminformatics, using chemical terms language in combination with the output of physicochemical property calculators, can be employed to encode this knowledge and make it available to the appropriate decision makers. The encoded process science is realized through the execution of reaction libraries in simulators such as EPA’s Chemical Transformation Simulator (CTS). In support of the CTS, reaction libraries have, or are currently being developed for a number of transformation processes including hydrolysis, abiotic reduction, photolysis and disinfection by-product formation. Examples of how the process science in the peer-reviewed literature is being encoded will be presented. The purpose of this presentation is to demonstrate how cheminformatics, using chemical terms language in combination with the output of physicochemical property calculators, can be employed to encode this knowledge and make it available to the appropriate decision makers.

Chemical synthesis of battery grade super-iron barium and potassium Fe(VI) ferrate compounds

NASA Astrophysics Data System (ADS)

Licht, Stuart; Naschitz, Vera; Liu, Bing; Ghosh, Susanta; Halperin, Nadezhda; Halperin, Leonid; Rozen, Dmitri

The chemical preparation of high purity potassium and barium ferrates for alkaline electrochemical storage are presented. The synthesized salts are used to demonstrate a variety of high capacity super-iron (Zn anode) alkaline AAA cell configurations which utilize these Fe(V) salts. Results of 500 days, full stability, of the synthesized K 2FeO 4 are presented. Synthetic pathways yielding 80-100 g of 96.5-99.5% pure K 2FeO 4 and BaFeO 4 are presented, and the products of these syntheses are demonstrated to provide a high energy electrochemical discharge in a variety of AAA alkaline cells. BaFeO 4 super-iron alkaline AAA cells provide over 0.8 W h during 2.8 Ω discharge, yielding over 200% higher capacity than conventional alkaline batteries. The barium super-iron cell configurations studied provide higher capacity than the potassium super-iron alkaline cell configurations studied.

Mandibular transformations in prepubertal patients following treatment for craniofacial microsomia: thin-plate spline analysis.

PubMed

Hay, A D; Singh, G D

2000-01-01

To analyze correction of mandibular deformity using an inverted L osteotomy and autogenous bone graft in patients exhibiting unilateral craniofacial microsomia (CFM), thin-plate spline analysis was undertaken. Preoperative, early postoperative, and approximately 3.5-year postoperative posteroanterior cephalographs of 15 children (age 10+/-3 years) with CFM were scanned, and eight homologous mandibular landmarks digitized. Average mandibular geometries, scaled to an equivalent size, were generated using Procrustes superimposition. Results indicated that the mean pre- and postoperative mandibular configurations differed statistically (P<0.05). Thin-plate spline analysis indicated that the total spline (Cartesian transformation grid) of the pre- to early postoperative configuration showed mandibular body elongation on the treated side and inferior symphyseal displacement. The affine component of the total spline revealed a clockwise rotation of the preoperative configuration, whereas the nonaffine component was responsible for ramus, body, and symphyseal displacements. The transformation grid for the early and late postoperative comparison showed bilateral ramus elongation. A superior symphyseal displacement contrasted with its earlier inferior displacement, the affine component had translocated the symphyseal landmarks towards the midline. The nonaffine component demonstrated bilateral ramus lengthening, and partial warps suggested that these elongations were slightly greater on the nontreated side. The affine component of the pre- and late postoperative comparison also demonstrated a clockwise rotation. The nonaffine component produced the bilateral ramus elongations-the nontreated side ramus lengthening slightly more than the treated side. It is concluded that an inverted L osteotomy improves mandibular morphology significantly in CFM patients and permits continued bilateral ramus growth. Copyright 2000 Wiley-Liss, Inc.

Science teacher identity and eco-transformation of science education: comparing Western modernism with Confucianism and reflexive Bildung

NASA Astrophysics Data System (ADS)

Sjöström, Jesper

2018-03-01

This forum article contributes to the understanding of how science teachers' identity is related to their worldviews, cultural values and educational philosophies, and to eco-transformation of science education. Special focus is put on `reform-minded' science teachers. The starting point is the paper Science education reform in Confucian learning cultures: teachers' perspectives on policy and practice in Taiwan by Ying-Syuan Huang and Anila Asghar. It highlights several factors that can explain the difficulties of implementing "new pedagogy" in science education. One important factor is Confucian values and traditions, which seem to both hinder and support the science teachers' implementation of inquiry-based and learner-centered approaches. In this article Confucianism is compared with other learning cultures and also discussed in relation to different worldviews and educational philosophies in science education. Just like for the central/north European educational tradition called Bildung, there are various interpretations of Confucianism. However, both have subcultures (e.g. reflexive Bildung and Neo-Confucianism) with similarities that are highlighted in this article. If an "old pedagogy" in science education is related to essentialism, rationalist-objectivist focus, and a hierarchical configuration, the so called "new pedagogy" is often related to progressivism, modernism, utilitarianism, and a professional configuration. Reflexive Bildung problematizes the values associated with such a "new pedagogy" and can be described with labels such as post-positivism, reconstructionism and problematizing/critical configurations. Different educational approaches in science education, and corresponding eco-identities, are commented on in relation to transformation of educational practice.

Anion Exchange in II-VI Semiconducting Nanostructures via Atomic Templating.

PubMed

Agarwal, Rahul; Krook, Nadia M; Ren, Ming-Liang; Tan, Liang Z; Liu, Wenjing; Rappe, Andrew M; Agarwal, Ritesh

2018-03-14

Controlled chemical transformation of nanostructures is a promising technique to obtain precisely designed novel materials, which are difficult to synthesize otherwise. We report high-temperature vapor-phase anion-exchange reactions to chemically transform II-VI semiconductor nanostructures (100-300 nm length scale) while retaining the single crystallinity, crystal structure, morphology, and even defect distribution of the parent material via atomic templating. The concept of atomic templating is employed to obtain kinetically controlled, thermodynamically metastable structural phases such as zincblende CdSe and CdS from zincblende CdTe upon complete chemical replacement of Te with Se or S. The underlying transformation mechanisms are explained through first-principles density functional theory calculations. Atomic templating is a unique path to independently tune materials' phase and composition at the nanoscale, allowing the synthesis of novel materials.

[Construction of research system for processing mechanism of traditional Chinese medicine based on chemical composition transformation combined with intestinal absorption barrier].

PubMed

Sun, E; Xu, Feng-Juan; Zhang, Zhen-Hai; Wei, Ying-Jie; Tan, Xiao-Bin; Cheng, Xu-Dong; Jia, Xiao-Bin

2014-02-01

Based on practice of Epimedium processing mechanism for many years and integrated multidisciplinary theory and technology, this paper initially constructs the research system for processing mechanism of traditional Chinese medicine based on chemical composition transformation combined with intestinal absorption barrier, which to form an innovative research mode of the " chemical composition changes-biological transformation-metabolism in vitro and in vivo-intestinal absorption-pharmacokinetic combined pharmacodynamic-pharmacodynamic mechanism". Combined with specific examples of Epimedium and other Chinese herbal medicine processing mechanism, this paper also discusses the academic thoughts, research methods and key technologies of this research system, which will be conducive to systematically reveal the modem scientific connotation of traditional Chinese medicine processing, and enrich the theory of Chinese herbal medicine processing.

Effect of Material of Metal Sublayer and Deposition Configuration on the Texture Formation in the Piezoactive ZnO Films

NASA Astrophysics Data System (ADS)

Veselov, A. G.; Elmanov, V. I.; Kiryasova, O. A.; Nikulin, Yu. V.

2018-01-01

Effect of material of metal sublayer (aluminum, vanadium, chromium, iron, cobalt, nickel, and copper) and deposition configuration on the formation of the oblique and straight texture in the ZnO films is studied. The films that are synthesized in a dc magnetron sputtering system. It is shown that the piezoactive ZnO films with oblique texture that can generate shear waves are formed on the Cr and V metal sublayers in the shifted deposition configuration when the substrate is shifted relative to the magnetron axis toward the region of the target erosion. The piezoactive ZnO films with the straight structure that can generate longitudinal waves are formed on a chemically pure Al sublayer in the symmetric deposition configuration when the substrate is centered with respect to the target. Changes of the sublayer material in both deposition configurations or preliminary oxidation of the sublayer lead to the formation of the piezoactive ZnO films with mixed texture that excite shear and longitudinal waves. Chemical etching is used to show that the ZnO films with the oblique and straight textures exhibit piezoactive properties and can generate hypersound at thicknesses of no less than about 0.3 and about 0.9 μm, respectively.

Ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry based chemical profiling approach to rapidly reveal chemical transformation of sulfur-fumigated medicinal herbs, a case study on white ginseng.

PubMed

Li, Song-Lin; Shen, Hong; Zhu, Ling-Ying; Xu, Jun; Jia, Xiao-Bin; Zhang, Hong-Mei; Lin, Ge; Cai, Hao; Cai, Bao-Chang; Chen, Shi-Lin; Xu, Hong-Xi

2012-03-30

Sulfur-fumigation may induce chemical transformation of medicinal herbs. Development of rapid method to reveal potential sulfur-fumigation induced chemical transformation of herbs is a very important issue for efficacy and safety of herb application. In present study, a new strategy was proposed to rapidly reveal chemical transformation of sulfur-fumigated herbs by ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry (UHPLC-QTOF-MS/MS) based chemical profiling approach. The non-fumigated herb was water-wetted and further treated with burning sulfur to get sulfur-fumigated herb. Then the chemical fingerprints of both non-fumigated and sulfur-fumigated samples were compared by UHPLC-QTOF-MS/MS analysis. The identities of all detected peaks, in particular those newly generated in sulfur-fumigated samples were confirmed by comparing the mass spectra and retention times of peaks with that of reference compounds, and/or tentatively assigned by matching empirical molecular formula with that of published compounds, and/or elucidating quasi-molecular ions and fragment ions referring to available literature information. The identification could be rationalized through deducing possible reactions involved in the generation of these newly detected compounds. The proposed strategy was extensively investigated in the case of white ginseng. Total 82 components were detected in non-fumigated and sulfur-fumigated white ginseng samples, among them 35 sulfur-containing compounds detected only in sulfur-fumigated white ginseng and its decoction were assigned to be sulfate or sulfite derivatives of original ginsenosides, and were deduced to be generated via reactions of esterification, addition, hydrolysis and dehydration during sulfur-fumigation and decocting of white ginseng. The established approach was applied to discriminate sulfur-fumigated white ginseng among commercial samples from America, Canada, and Hong Kong SAR, Macau SAR and Mainland of China, which indicated that the proposed approach is rapid and specific, and should also be useful for investigation of potential chemical transformation of other sulfur-fumigated medicinal herbs. Copyright © 2012 Elsevier B.V. All rights reserved.

Analyses Made to Order: Using Transformation to Rapidly Configure a Multidisciplinary Environment

NASA Technical Reports Server (NTRS)

Cole, Bjorn

2013-01-01

Aerospace problems are highly multidisciplinary. Four or more major disciplines are involved in analyzing any particular vehicle. Moreover, the choice of implementation technology of various subsystems can lead to a change of leading domain or reformation of the driving equations. An excellent example is the change of expertise required to consider aircraft built from composite or metallic structures, or those propelled by chemical or electrical thrusters. Another example is in the major reconfiguration of handling and stability equations with different control surface configuration (e.g., canards, t-tail v four-post tail). Combinatorial problems are also commonplace anytime that a major system is to be designed. If there are only 5 attributes of a design to consider with 4 different options, this is already 1024 options. Adding just 5 more dimensions to the study explodes the space to over one million. Even generous assumptions like the idea that only 10% of the combinations are physically feasible can only contain the problem for so long. To make matters worse, the simple number of combinations is only the beginning. Combining the issue of trade space size with the need to reformulate the design problem for many of the possibilities makes life exponentially more difficult. Advances in software modeling approaches have led to the development of model-driven architecture. This approach uses the transformation of models into inferred models (e.g. inferred execution traces from state machines) or the skeletons for code generation. When the emphasis on transformation is applied to aerospace, it becomes possible to exploit redundancy in the information specified in multiple domain models into a unified system model. F1urther, it becomes possible to overcome the combinatorial nature of specifying integrated system behavior by manually combining the equations governing a given component technology. Transformations from a system specification combined with a system-analysis mapping specification enable one-click combination of domain analyses. This is a flexibility that has been missing from many engineering codes, which often entangle design specification and physical examination much more than is required to conduct the analysis. This capability has been investigated and cultivated within the DARPA F6 program by a team of JPL and Phoenix Integration engineers building the Adapatable Systems Design and Analysis (ASDA) framework. By embracing system modeling with SysML and the Query-View-Transformation (QVT) language, the ASDA team has been able to build a flexible, easily reconfigurable framework for building up and solving large tradespaces. Examples of application and lessons learned in building the framework will be described in this paper. In addition, the motivation will be laid for various tool vendors to develop open model description standards while being able to maintain competitive advantage through proprietary algorithms and approaches. These standards will also be compared to the underpinnings of model-driven architecture and the OMG standards of the Meta-Object Facility (MOF), SysML, and QVT.

Identification of new transformation products during enzymatic treatment of tetracycline and erythromycin antibiotics at laboratory scale by an on-line turbulent flow liquid-chromatography coupled to a high resolution mass spectrometer LTQ-Orbitrap.

PubMed

Llorca, Marta; Rodríguez-Mozaz, Sara; Couillerot, Olivier; Panigoni, Karine; de Gunzburg, Jean; Bayer, Sally; Czaja, Rico; Barceló, Damià

2015-01-01

This work describes the formation of transformation products (TPs) by the enzymatic degradation at laboratory scale of two highly consumed antibiotics: tetracycline (Tc) and erythromycin (ERY). The analysis of the samples was carried out by a fast and simple method based on the novel configuration of the on-line turbulent flow system coupled to a hybrid linear ion trap - high resolution mass spectrometer. The method was optimized and validated for the complete analysis of ERY, Tc and their transformation products within 10 min without any other sample manipulation. Furthermore, the applicability of the on-line procedure was evaluated for 25 additional antibiotics, covering a wide range of chemical classes in different environmental waters with satisfactory quality parameters. Degradation rates obtained for Tc by laccase enzyme and ERY by EreB esterase enzyme without the presence of mediators were ∼78% and ∼50%, respectively. Concerning the identification of TPs, three suspected compounds for Tc and five of ERY have been proposed. In the case of Tc, the tentative molecular formulas with errors mass within 2 ppm have been based on the hypothesis of dehydroxylation, (bi)demethylation and oxidation of the rings A and C as major reactions. In contrast, the major TP detected for ERY has been identified as the "dehydration ERY-A", with the same molecular formula of its parent compound. In addition, the evaluation of the antibiotic activity of the samples along the enzymatic treatments showed a decrease around 100% in both cases. Copyright © 2014 Elsevier Ltd. All rights reserved.

Components of soft tissue deformations in subjects with untreated angle's Class III malocclusions: thin-plate spline analysis.

PubMed

Singh, G D; McNamara, J A; Lozanoff, S

1998-01-01

While the dynamics of maxillo-mandibular allometry associated with treatment modalities available for the management of Class III malocclusions currently are under investigation, developmental aberration of the soft tissues in untreated Class III malocclusions requires specification. In this study, lateral cephalographs of 124 prepubertal European-American children (71 with untreated Class III malocclusion; 53 with Class I occlusion) were traced, and 12 soft-tissue landmarks digitized. Resultant geometries were scaled to an equivalent size and mean Class III and Class I configurations compared. Procrustes analysis established statistical difference (P < 0.001) between the mean configurations. Comparing the overall untreated Class III and Class I configurations, thin-plate spline (TPS) analysis indicated that both affine and non-affine transformations contribute towards the deformation (total spline) of the averaged Class III soft tissue configuration. For non-affine transformations, partial warp 8 had the highest magnitude, indicating large-scale deformations visualized as a combination of columellar retrusion and lower labial protrusion. In addition, partial warp 5 also had a high magnitude, demonstrating upper labial vertical compression with antero-inferior elongation of the lower labio-mental soft tissue complex. Thus, children with Class III malocclusions demonstrate antero-posterior and vertical deformations of the maxillary soft tissue complex in combination with antero-inferior mandibular soft tissue elongation. This pattern of deformations may represent gene-environment interactions, resulting in Class III malocclusions with characteristic phenotypes, that are amenable to orthodontic and dentofacial orthopedic manipulations.

Calculation of thermal expansion coefficient of glasses based on topological constraint theory

NASA Astrophysics Data System (ADS)

Zeng, Huidan; Ye, Feng; Li, Xiang; Wang, Ling; Yang, Bin; Chen, Jianding; Zhang, Xianghua; Sun, Luyi

2016-10-01

In this work, the thermal expansion behavior and the structure configuration evolution of glasses were studied. Degree of freedom based on the topological constraint theory is correlated with configuration evolution; considering the chemical composition and the configuration change, the analytical equation for calculating the thermal expansion coefficient of glasses from degree of freedom was derived. The thermal expansion of typical silicate and chalcogenide glasses was examined by calculating their thermal expansion coefficients (TEC) using the approach stated above. The results showed that this approach was energetically favorable for glass materials and revealed the corresponding underlying essence from viewpoint of configuration entropy. This work establishes a configuration-based methodology to calculate the thermal expansion coefficient of glasses that, lack periodic order.

New equivalent lumped electrical circuit for piezoelectric transformers.

PubMed

Gonnard, Paul; Schmitt, P M; Brissaud, Michel

2006-04-01

A new equivalent circuit is proposed for a contour-vibration-mode piezoelectric transformer (PT). It is shown that the usual lumped equivalent circuit derived from the conventional Mason approach is not accurate. The proposed circuit, built on experimental measurements, makes an explicit difference between the elastic energies stored respectively on the primary and secondary parts. The experimental and theoretical resonance frequencies with the secondary in open or short circuit are in good agreement as well as the output "voltage-current" characteristic and the optimum efficiency working point. This circuit can be extended to various PT configurations and appears to be a useful tool for modeling electronic devices that integrate piezoelectric transformers.

Description of a 2.3 kW power transformer for space applications

NASA Technical Reports Server (NTRS)

Hansen, I.

1979-01-01

The principle features and special testing of a high voltage high power transformer designed and developed for space application are described. The transformer is operated in a series resonant inverter supplying beam power to a 30 cm mercury ion thruster. Electrical requirements include operation of 2.3 kW continuous power output, primary currents to 35 amps rms, and frequencies up to 20 kHz. High efficiency was obtained through detailed considerations of the tradeoffs available in core materials, wire selection, coil configurations and thermal control. A number of novel heat removal techniques are discussed which control the winding temperature using only the available conductive cooling.

Angular acceptance analysis of an infrared focal plane array with a built-in stationary Fourier transform spectrometer.

PubMed

Gillard, Frédéric; Ferrec, Yann; Guérineau, Nicolas; Rommeluère, Sylvain; Taboury, Jean; Chavel, Pierre

2012-06-01

Stationary Fourier transform spectrometry is an interesting concept for building reliable field or embedded spectroradiometers, especially for the mid- and far- IR. Here, a very compact configuration of a cryogenic stationary Fourier transform IR (FTIR) spectrometer is investigated, where the interferometer is directly integrated in the focal plane array (FPA). We present a theoretical analysis to explain and describe the fringe formation inside the FTIR-FPA structure when illuminated by an extended source positioned at a finite distance from the detection plane. The results are then exploited to propose a simple front lens design compatible with a handheld package.

The development of insulated electrocardiogram electrodes

NASA Technical Reports Server (NTRS)

Portnoy, W. M.; David, R. M.

1971-01-01

An integrated system was developed, consisting of an insulated electrode and an impedance transformer, which can be used for the acquisition of electrocardiographic data. The electrode consists of a thin layer of dielectric material deposited onto a silicon substrate. The impedance transformer is an operational amplifier used in the unity gain configuration. Both electrode and impedance transformer are contained in a plastic housing identical to that used with the NASA Apollo-type electrode. The lower cut off frequency of the electrode system is between 0.01 and 1.0 Hz, depending on the dielectric used and its thickness. Clinical quality electrocardiograms were obtained with these electrodes.

Mechanistic insights into the decomposition of fructose to hydroxy methyl furfural in neutral and acidic environments using high-level quantum chemical methods.

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

Assary, R. S.; Redfern, P. C.; Greeley, J.

2011-03-28

Efficient catalytic chemical transformation of fructose to hydroxy methyl furfural (HMF) is one of the key steps for attaining industrial level conversion of biomass to useful chemicals. We report an investigation of the reaction mechanisms for the decomposition of fructose to HMF in both neutral and acidic environments at the Gaussian-4 level of theory including calculation of enthalpies, free energies, and effective solvation interactions. In neutral water solvent, the transformation of fructose to HMF involves a four step reaction sequence with four transition states. The effective activation energy relative to fructose in neutral water at 298 K is very large,more » about 74 kcal/mol, so that transformation in neutral media around this temperature is unlikely. In contrast, the computed potential energy surface is much more favorable for the transformation in acidic media at 498 K, as the effective activation barrier is about 39 kcal/mol. The transformation in acidic media is a much more complex mechanism involving dehydration and hydrogen transfer steps, which are more favorable when protonated intermediates are involved.« less

Mechanistic Insights into the Decomposition of Fructose to Hydroxy Methyl Furfural in Neutral and Acidic Environments Using High-Level Quantum Chemical Methods

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

Assary, Rajeev S.; Redfern, Paul C.; Greeley, Jeffrey P.

2011-04-21

Efficient catalytic chemical transformation of fructose to hydroxy methyl furfural (HMF) is one of the key steps for attaining industrial level conversion of biomass to useful chemicals. We report an investigation of the reaction mechanisms for the decomposition of fructose to HMF in both neutral and acidic environments at the Gaussian-4 level of theory including calculation of enthalpies, free energies, and effective solvation interactions. In neutral water solvent, the transformation of fructose to HMF involves a four step reaction sequence with four transition states. The effective activation energy relative to fructose in neutral water at 298 K is very large,more » about 74 kcal/mol, so that transformation in neutral media around this temperature is unlikely. In contrast, the computed potential energy surface is much more favorable for the transformation in acidic media at 498 K, as the effective activation barrier is about 39 kcal/mol. The transformation in acidic media is a much more complex mechanism involving dehydration and hydrogen transfer steps, which are more favorable when protonated intermediates are involved.« less

Mechanistic Insights into the Decomposition of Fructose to Hydroxy Methyl Furfural in Neutral and Acidic Environments Using High-Level Quantum Chemical Methods

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

Assary, Rajeev S.; Redfern, Paul C.; Greeley, Jeffrey

2011-03-28

Efficient catalytic chemical transformation of fructose to hydroxy methyl furfural (HMF) is one of the key steps for attaining industrial level conversion of biomass to useful chemicals. We report an investigation of the reaction mechanisms for the decomposition of fructose to HMF in both neutral and acidic environments at the Gaussian-4 level of theory including calculation of enthalpies, free energies, and effective solvation interactions. In neutral water solvent, the transformation of fructose to HMF involves a four step reaction sequence with four transition states. The effective activation energy relative to fructose in neutral water at 298 K is very large,more » about 74 kcal/mol, so that transformation in neutral media around this temperature is unlikely. In contrast, the computed potential energy surface is much more favorable for the transformation in acidic media at 498 K, as the effective activation barrier is about 39 kcal/mol. The transformation in acidic media is a much more complex mechanism involving dehydration and hydrogen transfer steps, which are more favorable when protonated intermediates are involved.« less

Degradation of chlorophenols and alkylphenol ethoxylates, two representative textile chemicals, in water by advanced oxidation processes: the state of the art on transformation products and toxicity.

PubMed

Karci, Akin

2014-03-01

Advanced oxidation processes based on the generation of reactive species including hydroxyl radicals are viable options in eliminating a wide array of refractory organic contaminants in industrial effluents. The assessment of transformation products and toxicity should be, however, the critical point that would allow the overall efficiency of advanced oxidation processes to be better understood and evaluated since some transformation products could have an inhibitory effect on certain organisms. This article reviews the most recent studies on transformation products and toxicity for evaluating advanced oxidation processes in eliminating classes of compounds described as "textile chemicals" from aqueous matrices and poses questions in need of further investigation. The scope of this paper is limited to the scientific studies with two classes of textile chemicals, namely chlorophenols and alkylphenol ethoxylates, whose use in textile industry is a matter of debate due to health risks to humans and harm to the environment. The article also raises the critical question: What is the state of the art knowledge on relationships between transformation products and toxicity? Copyright © 2013 Elsevier Ltd. All rights reserved.

Options for the destruction of chemical weapons and management of the associated risks.

PubMed

Manley, Ron G

2006-09-01

The destruction of chemical weapons is a hazardous operation. The degree of hazard posed, however, is not uniform and is dependent on the specific chemical agent and the configuration of the weapon or bulk storage vessel in which it is contained. For example, a highly volatile nerve agent in an explosively configured munition, such as a rocket, poses a very different hazard from that of a bulk storage container of viscous mustard gas. Equally the handling of recovered, often highly corroded, World War (WW)I or WWII chemical munitions will pose a very different hazard from that associated with dealing with modern chemical weapons stored under the appropriate conditions. Over the years, a number of technologies have been developed for the destruction of chemical weapons. Each has its advantages and disadvantages. None of them provide a universal solution to the problem. When assessing options for the destruction of these weapons and the management of the associated risks, therefore, it is important to give due consideration and weight to these differences. To ensure that the destruction technology selected takes due account of them and that the resulting overall risk assessment accurately reflects the actual risks involved.

a Transient Semi-Metallic Layer in Detonating Nitromethane

NASA Astrophysics Data System (ADS)

Reed, Evan J.; Manaa, M. Riad; Fried, Laurence E.; Glaesemann, Kurt; Joannopoulos, John D.

2007-12-01

We present the first ever glimpse behind a detonation shock front in a chemically reactive quantum molecular dynamics simulation of the explosive nitromethane (CH3NO2). We discover that the wide-bandgap insulator nitromethane undergoes chemical decomposition and a transformation into a semi-metallic state for a limited distance behind the detonation front. We find this transformation is associated with the production of charged decomposition species.

Chemical and physical transformations of organic aerosol from the photo-oxidation of open biomass burning emissions in an environmental chamber

Treesearch

C. J. Hennigan; M. A. Miracolo; G. J. Engelhart; A. A. May; A. A. Presto; T. Lee; A. P. Sullivan; G. R. McMeeking; H. Coe; C. E. Wold; W.-M. Hao; J. B. Gilman; W. C. Kuster; J. de Gouw; B. A. Schichtel; J. L. Collett; S. M. Kreidenweis; A. L. Robinson

2011-01-01

Smog chamber experiments were conducted to investigate the chemical and physical transformations of organic aerosol (OA) during photo-oxidation of open biomass burning emissions. The experiments were carried out at the US Forest Service Fire Science Laboratory as part of the third Fire Lab at Missoula Experiment (FLAME III). We investigated emissions from 12 different...

Real-time observation of morphological transformations in II-VI semiconducting nanobelts via environmental transmission electron microscopy

DOE PAGES

Agarwal, Rahul; Zakharov, Dmitri N.; Krook, Nadia M.; ...

2015-05-01

It has been observed that wurtzite II–VI semiconducting nanobelts transform into single-crystal, periodically branched nanostructures upon heating. The mechanism of this novel transformation has been elucidated by heating II–VI nanobelts in an environmental transmission electron microscope (ETEM) in oxidizing, reducing and inert atmospheres while observing their structural changes with high spatial resolution. The interplay of surface reconstruction of high-energy surfaces of the wurtzite phase and environment-dependent anisotropic chemical etching of certain crystal surfaces in the branching mechanism of nanobelts has been observed. Understanding of structural and chemical transformations of materials via in situ microscopy techniques and their role in designingmore » new nanostructured materials is discussed.« less

Nanostructured Photocatalysts and Their Applications in the Photocatalytic Transformation of Lignocellulosic Biomass: An Overview

PubMed Central

Colmenares, Juan Carlos; Luque, Rafael; Campelo, Juan Manuel; Colmenares, Fernando; Karpiński, Zbigniew; Romero, Antonio Angel

2009-01-01

Heterogeneous photocatalysis offer many possibilities for finding appropiate environmentally friendly solutions for many of the the problems affecting our society (i.e., energy issues). Researchers are still looking for novel routes to prepare solid photocatalysts able to transform solar into chemical energy more efficiently. In many developing countries, biomass is a major energy source, but currently such countries lack of the technology to sustainably obtain chemicals and/or fuels from it. The Roadmap for Biomass Technologies, authored by 26 leading experts from academia, industry, and government agencies, has predicted a gradual shift back to a carbohydrate-based economy. Biomass and biofuels appear to hold the key to satisfy the basic needs of our societies for the sustainable production of liquid fuels and high value-added chemicals without compromising the scenario of future generations. In this review, we aim to discuss various design routes for nanostructured photocatalytic solid materials in view of their applications in the selective transformation of lignocellulosic biomass to high value-added chemicals.

[Study of the stability of pyrimido-[5,4-e]-1,2,4-triazine antibiotics in acid-base media by NMR spectroscopy].

PubMed

Esipov, S E; Chernyshev, A I; Shorshnev, S V; Iakushkina, N I; Antonovskiĭ, V L

1985-02-01

A comparative study of the NMR 1H and 13C spectra of reumycin, fervenulin and xanthothricin in aqueous acid-base media showed that at pH or pD ranging from 8.0 to 1.0 the antibiotics were chemically stable. By the ratio of the 1H and 13C chemical shifts of reumycin at pH 4.0-10.0 the pKa values of this antibiotic were determined: 6.7 in aqueous (D2O) solution and 8.76 in dimethylsulfoxide media. Alkalization of the solutions of reumycin (pH 12.0), fervenulin (pH 9.0) and xanthothricin (pH 8.0) resulted in irreversible chemical transformation of the antibiotics. The analysis of the chemical shifts in the PMR spectra of the transformation products revealed transformation of the uracil ring in reumycin and uracil and triazine rings in fervenulin and xanthothricin. Alkalization of the xanthothricin solutions resulted also in demethylation with formation of reumycin.

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

Ari-Gur, Pnina; Garlea, Vasile O.; Cao, Huibo

In this study, Heusler alloys of Ni-Mn-Ga compositions demonstrate ferromagnetic shape memory effect in the martensitic state. The transformation temperature and the chemical order depend strongly on the composition. In the current work, the structure and chemical order of the martensitic phase of Ni 1.91Mn 1.29Ga 0.8 were studied using neutron diffraction; the diffraction pattern was refined using the FullProf software. It was determined that the structural transition occurs around 330 K. At room temperature, 300 K, which is below the martensite transformation temperature, all the Bragg reflections can be described by a monoclinic lattice with a symmetry of spacemore » group P 1 2/m 1 and lattice constants of a = 4.23047(7) [Å], b = 5.58333(6) [Å], c = 21.0179(2) [Å], beta = 90.328(1). The chemical order is of critical importance in these alloys, and it was previously studied at 363 K. Analysis of the neutron diffraction in the monoclinic phase shows that the chemical order is maintained during the martensitic transformation.« less

Theoretical Studies of Chemical Reactions following Electronic Excitation

NASA Technical Reports Server (NTRS)

Chaban, Galina M.

2003-01-01

The use of multi-configurational wave functions is demonstrated for several processes: tautomerization reactions in the ground and excited states of the DNA base adenine, dissociation of glycine molecule after electronic excitation, and decomposition/deformation of novel rare gas molecules HRgF. These processes involve bond brealung/formation and require multi-configurational approaches that include dynamic correlation.

Design and implementation of fishery rescue data mart system

NASA Astrophysics Data System (ADS)

Pan, Jun; Huang, Haiguang; Liu, Yousong

A novel data mart based system for fishery rescue field was designed and implemented. The system runs ETL process to deal with original data from various databases and data warehouses, and then reorganized the data into the fishery rescue data mart. Next, online analytical processing (OLAP) are carried out and statistical reports are generated automatically. Particularly, quick configuration schemes are designed to configure query dimensions and OLAP data sets. The configuration file will be transformed into statistic interfaces automatically through a wizard-style process. The system provides various forms of reporting files, including crystal reports, flash graphical reports, and two-dimensional data grids. In addition, a wizard style interface was designed to guide users customizing inquiry processes, making it possible for nontechnical staffs to access customized reports. Characterized by quick configuration, safeness and flexibility, the system has been successfully applied in city fishery rescue department.

Memory formation and evolution of the vortex configuration associated with random organization

NASA Astrophysics Data System (ADS)

Dobroka, M.; Kawamura, Y.; Ienaga, K.; Kaneko, S.; Okuma, S.

2017-05-01

We study the general phenomenon of random organization using a vortex system. When a periodic shear with a small shear amplitude d inp is applied to many-particle (vortex) assemblies with a random distribution, the particles (vortices) gradually self-organize to avoid future collisions and transform into an organized configuration. This is detected from the time-evolution of the voltage V(t) (average velocity) that increases towards a steady-state value. From the subsequent readout measurements of V(t) using various shear amplitudes, we find that the information of the input shear amplitude d inp is memorized in the configuration of the vortex distributions in the transient as well as the steady state, and that it is readable. We also find that the transient vortex configuration formed during random organization is not microscopically homogeneous but consists of disordered and organized regions.

The Application of MP-FTS to Aperture Synthesis

NASA Astrophysics Data System (ADS)

Hattori, M.; Ohta, I. S.; Matsuo, H.; Shibata, Y.

2000-12-01

The application of the Martin-Puplett type Fourier transform spectrometer to aperture synthesis is considered. The configuration of the mirrors and beam splitters and the fundamental mathematical elements of the system are summarized. We show that the system can measure spectrally resolved spatial distribution of the Stokes parameters of sources as interfered signals. An original Martin-Puplett type Fourier transform spectrometer that can be applied to aperture synthesis in mm and sub-mm wave bands has been constructed. The preliminary results of our laboratory experiments are reported.

Combined chemical and physical transformation method with RbCl and sepiolite for the transformation of various bacterial species.

PubMed

Ren, Jun; Lee, Haram; Yoo, Seung Min; Yu, Myeong-Sang; Park, Hansoo; Na, Dokyun

2017-04-01

DNA transformation that delivers plasmid DNAs into bacterial cells is fundamental in genetic manipulation to engineer and study bacteria. Developed transformation methods to date are optimized to specific bacterial species for high efficiency. Thus, there is always a demand for simple and species-independent transformation methods. We herein describe the development of a chemico-physical transformation method that combines a rubidium chloride (RbCl)-based chemical method and sepiolite-based physical method, and report its use for the simple and efficient delivery of DNA into various bacterial species. Using this method, the best transformation efficiency for Escherichia coli DH5α was 4.3×10 6 CFU/μg of pUC19 plasmid, which is higher than or comparable to the reported transformation efficiencies to date. This method also allowed the introduction of plasmid DNAs into Bacillus subtilis (5.7×10 3 CFU/μg of pSEVA3b67Rb), Bacillus megaterium (2.5×10 3 CFU/μg of pSPAsp-hp), Lactococcus lactis subsp. lactis (1.0×10 2 CFU/μg of pTRKH3-ermGFP), and Lactococcus lactis subsp. cremoris (2.2×10 2 CFU/μg of pMSP3535VA). Remarkably, even when the conventional chemical and physical methods failed to generate transformed cells in Bacillus sp. and Enterococcus faecalis, E. malodoratus and E. mundtii, our combined method showed a significant transformation efficiency (2.4×10 4 , 4.5×10 2 , 2×10 1 , and 0.5×10 1 CFU/μg of plasmid DNA). Based on our results, we anticipate that our simple and efficient transformation method should prove usefulness for introducing DNA into various bacterial species without complicated optimization of parameters affecting DNA entry into the cell. Copyright © 2017. Published by Elsevier B.V.

Water accelerated transformation of d-limonene induced by ultraviolet irradiation and air exposure.

PubMed

Li, Li Jun; Hong, Peng; Jiang, Ze Dong; Yang, Yuan Fan; Du, Xi Ping; Sun, Hao; Wu, Li Ming; Ni, Hui; Chen, Feng

2018-01-15

d-Limonene is a fragrant chemical that widely exists in aromatic products. Isotopic labelling of water molecules plus GC-MS and GC-PCI-Q-TOF analyses were used to investigate the influence of water molecules on chemical transformation of d-limonene induced by UV irradiation and air exposure. The results showed that the synergistic effect of UV irradiation, air exposure and water presence could facilitate d-limonene transformation into the limonene oxides: p-mentha-2,8-dienols, hydroperoxides, carveols, l-carvone and carvone oxide. UV irradiation, air exposure, or water alone, however, caused negligible d-limonene transformation. With the aid of isotopic labelling of water and oxygen molecules, it was found that water molecules were split into hydrogen radicals and hydroxyl radicals, and the hydrogen radicals, in particular, promoted the transformation reactions. This study has elucidated the mechanism and factors that influence the transformation of d-limonene, which will benefit industries involved in production and storage of d-limonene-containing products. Copyright © 2017 Elsevier Ltd. All rights reserved.

Electromagnetic characterization of conformal antennas

NASA Technical Reports Server (NTRS)

Volakis, John L.; Kempel, Leo C.; Alexanian, Angelos; Jin, J. M.; Yu, C. L.; Woo, Alex C.

1992-01-01

The ultimate objective of this project is to develop a new technique which permits an accurate simulation of microstrip patch antennas or arrays with various feed, superstrate and/or substrate configurations residing in a recessed cavity whose aperture is planar, cylindrical or otherwise conformed to the substructure. The technique combines the finite element and boundary integral methods to formulate a system suitable for solution via the conjugate gradient method in conjunction with the fast Fourier transform. The final code is intended to compute both scattering and radiation patterns of the structure with an affordable memory demand. With upgraded capabilities, the four included papers examined the radar cross section (RCS), input impedance, gain, and resonant frequency of several rectangular configurations using different loading and substrate/superstrate configurations.

Quantitative analysis of the flexibility effect of cisplatin on circular DNA

NASA Astrophysics Data System (ADS)

Ji, Chao; Zhang, Lingyun; Wang, Peng-Ye

2013-10-01

We study the effects of cisplatin on the circular configuration of DNA using atomic force microscopy (AFM) and observe that the DNA gradually transforms to a complex configuration with an intersection and interwound structures from a circlelike structure. An algorithm is developed to extract the configuration profiles of circular DNA from AFM images and the radius of gyration is used to describe the flexibility of circular DNA. The quantitative analysis of the circular DNA demonstrates that the radius of gyration gradually decreases and two processes on the change of flexibility of circular DNA are found as the cisplatin concentration increases. Furthermore, a model is proposed and discussed to explain the mechanism for understanding the complicated interaction between DNA and cisplatin.

Phase Transformations of Cobalt Oxides in CoxOy-ZnO Multipod Nanostructures via Combustion from Thermopower Waves.

PubMed

Lee, Kang Yeol; Hwang, Hayoung; Choi, Wonjoon

2015-09-01

The study of combustion at the interfaces of materials and chemical fuels has led to developments in diverse fields such as materials chemistry and energy conversion. Recently, it has been suggested that thermopower waves can utilize chemical-thermal-electrical-energy conversion in hybrid structures comprising nanomaterials and combustible fuels to produce enhanced combustion waves with concomitant voltage generation. In this study, this is the first time that the direct phase transformation of Co-doped ZnO via instant combustion waves and its applications to thermopower waves is presented. It is demonstrated that the chemical combustion waves at the surfaces of Co3O4-ZnO multipod nanostructures (deep brown in color) enable direct phase transformations to newly formed CoO-ZnO(1-x) nanoparticles (olive green in color). The oxygen molecules are released from Co3O4-ZnO to CoO-ZnO(1-x) under high-temperature conditions in the reaction front regime in combustion, whereas the CoO-ZnO multipod nanoparticles do not undergo any transformations and thus do not experience any color change. This oxygen-release mechanism is applicable to thermopower waves, enhances the self-propagating combustion velocity, and forms lattice defects that interrupt the charge-carrier movements inside the nanostructures. The chemical transformation and corresponding energy transport observed in this study can contribute to diverse potential applications, including direct-combustion synthesis and energy conversion. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Engine emission alteration in the near field of an aircraft

NASA Astrophysics Data System (ADS)

Garnier, F.; Baudoin, C.; Woods, P.; Louisnard, N.

The objective of this paper, which constitutes a part of the AERONOX project, is the investigation of the potential transformation of the active species emitted from aircraft into reservoir species. The analysis is based on modelling of transformations of the near-field region, 1 km behind a Boeing 767 and a Boeing 747 aircraft. The processes considered are, firstly the dynamics of the jet flow and the jet-wing tip vortices interaction and secondly the potential chemical transformations of species such as NO, NO 2, HNO 2, HNO 3 and H 2SO 4. The wake dynamcal processes are performed by using the 3D turbulent Navier-Stokes equations. Chemistry is calculated using a box model including the photochemical and heterogeneous reactions. In the jet flow, calculations have been performed for two engines CFM 56 and RB 211. Temperature fields and dilution profiles are compared. In the wake, the influence of the vortical motion on the inboard and outboard jet engines is shown. The chemical calculations show that there is a rapid disappearance of OH and HO 2 at the very beginning of the plume and simultaneous growth of HNO 2 and HNO 3. All the main chemical transformations are made in the hot jet flow. In the limits of the calculations, there is no significant chemical transformations during the first kilometre behind the Boeing 767, except for OH, HO 2 and CH 2H 2 whose concentrations appear highly dependent on the local exhaust NO x concentration.

Advanced concepts for transformers pressboard dielectric constant and mechanical strength

NASA Astrophysics Data System (ADS)

1982-03-01

Of the numerous electrical considerations in a material, the value of the dielectric constant serves as an important criterion in designing proper insulation systems. Ways to reduce the dielectric constant of solid (fibrous) insulating materials were investigated. A literature search was made on cellulosic and synthetic fibers and also additives which offered the potential for dielectric constant reduction of the solid insulation. Sample board structures were produced in the laboratory and tested for electrical, mechanical and chemical characteristics. Electrical tests determined the suitability of the material at transformer test and operating conditions. The mechanical tests established the physical characteristics of the modified board structures. Chemical tests checked the conductivity of the aqueous extract, acidity, and ash content. Further, compatibility with transformer oil and some aging tests were performed. An actual computer transformer design was made based on one of the modified board structures and the reduction in core steel and transformer losses were shown.

Numerical Generation of Double Star Images for Different Types of Telescopes

NASA Astrophysics Data System (ADS)

Xavier, Ademir

2015-11-01

This paper reviews the modeling of stellar images using diffraction theory applied to different types of telescope masks. The masks are projected by secondary mirror holder vanes (such as the spider type) or holes on the primary mirror which result in different configurations of single stellar images. Using Fast Fourier Transform, the image of binary stars with different magnitudes is calculated. Given the numerical results obtained, a discussion is presented on the best secondary vane configurations and on the effect of obstruction types for the separation of binary pairs with different magnitudes.

Transformable and Reconfigurable Entry, Descent and Landing Systems and Methods

NASA Technical Reports Server (NTRS)

Fernandez, Ian M. (Inventor); Venkatapathy, Ethiraj (Inventor); Hamm, Kenneth R. (Inventor)

2014-01-01

A deployable aerodynamic decelerator structure includes a ring member disposed along a central axis of the aerodynamic decelerator, a plurality of jointed rib members extending radially from the ring member and a flexible layer attached to the plurality of rib members. A deployment device is operable to reconfigure the flexible layer from a stowed configuration to a deployed configuration by movement of the rib members and a control device is operable to redirect a lift vector of the decelerator structure by changing an orientation of the flexible layer.

Elimination of projection effects from vector magnetograms - The pre-flare configuration of active region AR 4474

NASA Technical Reports Server (NTRS)

Venkatakrishnan, P.; Hagyard, M. J.; Hathaway, D. H.

1988-01-01

A simple method of transforming vector magnetograms to heliographic coordinates is demonstrated. The merits of this transformation are illustrated using a vector magnetogram obtained with the MSFC vector magnetograph 80 minutes prior to a white light flare in active region AR 4474 on April 25, 1984. The original magnetogram shows strong magnetic shear along the neutral line at both the flare site and a nonflaring site. The transformation of the magnetogram to heliographic coordinates shows that the elimination of projection effects results in a much shorter length of the sheared region at the nonflaring site than what is inferred from the image plane vector magnetogram. The length of the sheared region at the flare site is relatively less affected by the transformation.

Linear-algebraic bath transformation for simulating complex open quantum systems

DOE PAGES

Huh, Joonsuk; Mostame, Sarah; Fujita, Takatoshi; ...

2014-12-02

In studying open quantum systems, the environment is often approximated as a collection of non-interacting harmonic oscillators, a configuration also known as the star-bath model. It is also well known that the star-bath can be transformed into a nearest-neighbor interacting chain of oscillators. The chain-bath model has been widely used in renormalization group approaches. The transformation can be obtained by recursion relations or orthogonal polynomials. Based on a simple linear algebraic approach, we propose a bath partition strategy to reduce the system-bath coupling strength. As a result, the non-interacting star-bath is transformed into a set of weakly coupled multiple parallelmore » chains. Furthermore, the transformed bath model allows complex problems to be practically implemented on quantum simulators, and it can also be employed in various numerical simulations of open quantum dynamics.« less

A Unified Approach to the Study of Chemical Reactions in Freshman Chemistry.

ERIC Educational Resources Information Center

Cassen, T.; DuBois, Thomas D.

1982-01-01

Provides rationale and objectives for presenting chemical reactions in a unified, logical six-stage approach rather than a piecemeal approach. Stages discussed include: introduction, stable electronic configurations and stable oxidation states, reactions between two free elements, ion transfer/proton transfer reactions, double displacement…

Macedonian journal of chemistry and chemical engineering: open journal systems--editor's perspective.

PubMed

Zdravkovski, Zoran

2014-01-01

The development and availability of personal computers and software as well as printing techniques in the last twenty years have made a profound change in the publication of scientific journals. Additionally, the Internet in the last decade has revolutionized the publication process to the point of changing the basic paradigm of printed journals. The Macedonian Journal of Chemistry and Chemical Engineering in its 40-year history has adopted and adapted to all these transformations. In order to keep up with the inevitable changes, as editor-in-chief I felt my responsibility was to introduce an electronic editorial managing of the journal. The choice was between commercial and open source platforms, and because of the limited funding of the journal we chose the latter. We decided on Open Journal Systems, which provided online submission and management of all content, had flexible configuration--requirements, sections, review process, etc., had options for comprehensive indexing, offered various reading tools, had email notification and commenting ability for readers, had an option for thesis abstracts and was installed locally. However, since there is limited support it requires a moderate computer knowledge/skills and effort in order to set up. Overall, it is an excellent editorial platform and a convenient solution for journals with a low budget or journals that do not want to spend their resources on commercial platforms or simply support the idea of open source software.

Passive Standoff Detection of Chemical Vapors by Differential FTIR Radiometry

DTIC Science & Technology

2001-01-01

8217 utilisation d’un interferometre infrarouge a transformation de Fourier (FTIR) a double entree optimise pour la soustraction optique. En vue de sa mise...Valcartier (DREV) is currently developing a passive Fourier Transform InfraRed (FTIR) technique for the standoff detection and identification of...chemical vapors. A well-known difficulty associated with this technique is that the recorded signal also contains a large amount of unwanted background

Controlling the femtosecond laser-driven transformation of dicyclopentadiene into cyclopentadiene

PubMed Central

Goswami, Tapas; Das, Dipak K.; Goswami, Debabrata

2013-01-01

Dynamics of the chemical transformation of dicyclopentadiene into cyclopentadiene in a supersonic molecular beam is elucidated using femtosecond time-resolved degenerate pump–probe mass spectrometry. Control of this ultrafast chemical reaction is achieved by using linearly chirped frequency modulated pulses. We show that negatively chirped femtosecond laser pulses enhance the cyclopentadiene photoproduct yield by an order of magnitude as compared to that of the unmodulated or the positively chirped pulses. This demonstrates that the phase structure of femtosecond laser pulse plays an important role in determining the outcome of a chemical reaction. PMID:24098059

An indoor chemical cocktail

NASA Astrophysics Data System (ADS)

Gligorovski, Sasho; Abbatt, Jonathan P. D.

2018-02-01

In the past 50 years, many of the contaminants and chemical transformations that occur in outdoor waters, soils, and air have been elucidated. However, the chemistry of the indoor environment in which we live most of the time—up to 90% in some societies—is not nearly as well studied. Recent work has highlighted the wealth of chemical transformations that occur indoors. This chemistry is associated with 3 of the top 10 risk factors for negative health outcomes globally: household air pollution from solid fuels, tobacco smoking, and ambient particulate matter pollution (1). Assessments of human exposure to indoor pollutants must take these reactive processes into consideration.

Isolation transformers for utility-interactive photovoltaic systems

NASA Astrophysics Data System (ADS)

Kern, E. C., Jr.

1982-12-01

Isolation transformers are used in some photovoltaic systems to isolate the photovoltaic system common mode voltage from the utility distribution system. In early system experiments with grid connected photovoltaics, such transformers were the source of significant power losses. A project at the Lincoln Laboratory and at Allied Chemical Corporation developed an improved isolation transformer to minimize such power losses. Experimental results and an analytical model of conventional and improved transformers are presented, showing considerable reductions of losses associated with the improved transformer.

Visualization in Science and the Arts.

ERIC Educational Resources Information Center

Roth, Susan King

Visualization as a factor of intelligence includes the mental manipulation of spatial configurations and has been associated with spatial abilities, creative thinking, and conceptual problem solving. There are numerous reports of scientists and mathematicians using visualization to anticipate transformation of the external world. Artists and…

Chemical reaction vector embeddings: towards predicting drug metabolism in the human gut microbiome.

PubMed

Mallory, Emily K; Acharya, Ambika; Rensi, Stefano E; Turnbaugh, Peter J; Bright, Roselie A; Altman, Russ B

2018-01-01

Bacteria in the human gut have the ability to activate, inactivate, and reactivate drugs with both intended and unintended effects. For example, the drug digoxin is reduced to the inactive metabolite dihydrodigoxin by the gut Actinobacterium E. lenta, and patients colonized with high levels of drug metabolizing strains may have limited response to the drug. Understanding the complete space of drugs that are metabolized by the human gut microbiome is critical for predicting bacteria-drug relationships and their effects on individual patient response. Discovery and validation of drug metabolism via bacterial enzymes has yielded >50 drugs after nearly a century of experimental research. However, there are limited computational tools for screening drugs for potential metabolism by the gut microbiome. We developed a pipeline for comparing and characterizing chemical transformations using continuous vector representations of molecular structure learned using unsupervised representation learning. We applied this pipeline to chemical reaction data from MetaCyc to characterize the utility of vector representations for chemical reaction transformations. After clustering molecular and reaction vectors, we performed enrichment analyses and queries to characterize the space. We detected enriched enzyme names, Gene Ontology terms, and Enzyme Consortium (EC) classes within reaction clusters. In addition, we queried reactions against drug-metabolite transformations known to be metabolized by the human gut microbiome. The top results for these known drug transformations contained similar substructure modifications to the original drug pair. This work enables high throughput screening of drugs and their resulting metabolites against chemical reactions common to gut bacteria.

Simultaneous prediction of enzyme orthologs from chemical transformation patterns for de novo metabolic pathway reconstruction

PubMed Central

Tabei, Yasuo; Yamanishi, Yoshihiro; Kotera, Masaaki

2016-01-01

Motivation: Metabolic pathways are an important class of molecular networks consisting of compounds, enzymes and their interactions. The understanding of global metabolic pathways is extremely important for various applications in ecology and pharmacology. However, large parts of metabolic pathways remain unknown, and most organism-specific pathways contain many missing enzymes. Results: In this study we propose a novel method to predict the enzyme orthologs that catalyze the putative reactions to facilitate the de novo reconstruction of metabolic pathways from metabolome-scale compound sets. The algorithm detects the chemical transformation patterns of substrate–product pairs using chemical graph alignments, and constructs a set of enzyme-specific classifiers to simultaneously predict all the enzyme orthologs that could catalyze the putative reactions of the substrate–product pairs in the joint learning framework. The originality of the method lies in its ability to make predictions for thousands of enzyme orthologs simultaneously, as well as its extraction of enzyme-specific chemical transformation patterns of substrate–product pairs. We demonstrate the usefulness of the proposed method by applying it to some ten thousands of metabolic compounds, and analyze the extracted chemical transformation patterns that provide insights into the characteristics and specificities of enzymes. The proposed method will open the door to both primary (central) and secondary metabolism in genomics research, increasing research productivity to tackle a wide variety of environmental and public health matters. Availability and Implementation: Contact: maskot@bio.titech.ac.jp PMID:27307627

A platform for exploration into chaining of web services for clinical data transformation and reasoning

PubMed Central

Maldonado, José Alberto; Marcos, Mar; Fernández-Breis, Jesualdo Tomás; Parcero, Estíbaliz; Boscá, Diego; Legaz-García, María del Carmen; Martínez-Salvador, Begoña; Robles, Montserrat

2016-01-01

The heterogeneity of clinical data is a key problem in the sharing and reuse of Electronic Health Record (EHR) data. We approach this problem through the combined use of EHR standards and semantic web technologies, concretely by means of clinical data transformation applications that convert EHR data in proprietary format, first into clinical information models based on archetypes, and then into RDF/OWL extracts which can be used for automated reasoning. In this paper we describe a proof-of-concept platform to facilitate the (re)configuration of such clinical data transformation applications. The platform is built upon a number of web services dealing with transformations at different levels (such as normalization or abstraction), and relies on a collection of reusable mappings designed to solve specific transformation steps in a particular clinical domain. The platform has been used in the development of two different data transformation applications in the area of colorectal cancer. PMID:28269882

Transformation elastodynamics and cloaking for flexural waves

NASA Astrophysics Data System (ADS)

Colquitt, D. J.; Brun, M.; Gei, M.; Movchan, A. B.; Movchan, N. V.; Jones, I. S.

2014-12-01

The paper addresses an important issue of cloaking transformations for fourth-order partial differential equations representing flexural waves in thin elastic plates. It is shown that, in contrast with the Helmholtz equation, the general form of the partial differential equation is not invariant with respect to the cloaking transformation. The significant result of this paper is the analysis of the transformed equation and its interpretation in the framework of the linear theory of pre-stressed plates. The paper provides a formal framework for transformation elastodynamics as applied to elastic plates. Furthermore, an algorithm is proposed for designing a broadband square cloak for flexural waves, which employs a regularised push-out transformation. Illustrative numerical examples show high accuracy and efficiency of the proposed cloaking algorithm. In particular, a physical configuration involving a perturbation of an interference pattern generated by two coherent sources is presented. It is demonstrated that the perturbation produced by a cloaked defect is negligibly small even for such a delicate interference pattern.

Pathway of FeEDTA transformation and its impact on performance of NOx removal in a chemical absorption-biological reduction integrated process

PubMed Central

Li, Wei; Zhao, Jingkai; Zhang, Lei; Xia, Yinfeng; Liu, Nan; Li, Sujing; Zhang, Shihan

2016-01-01

A novel chemical absorption-biological reduction (CABR) integrated process, employing ferrous ethylenediaminetetraacetate (Fe(II)EDTA) as a solvent, is deemed as a potential option for NOx removal from the flue gas. Previous work showed that the Fe(II)EDTA concentration was critical for the NOx removal in the CABR process. In this work, the pathway of FeEDTA (Fe(III)/Fe(II)-EDTA) transformation was investigated to assess its impact on the NOx removal in a biofilter. Experimental results revealed that the FeEDTA transformation involved iron precipitation and EDTA degradation. X-ray photoelectron spectroscopy analysis confirmed the iron was precipitated in the form of Fe(OH)3. The iron mass balance analysis showed 44.2% of the added iron was precipitated. The EDTA degradation facilitated the iron precipitation. Besides chemical oxidation, EDTA biodegradation occurred in the biofilter. The addition of extra EDTA helped recover the iron from the precipitation. The transformation of FeEDTA did not retard the NO removal. In addition, EDTA rather than the iron concentration determined the NO removal efficiency. PMID:26743930

A direct application of the non-linear inverse transformation flight control system design on a STOVL aircraft

NASA Technical Reports Server (NTRS)

Chung, W. W.; Mcneill, W. E.; Stortz, M. W.

1993-01-01

The nonlinear inverse transformation flight control system design method is applied to the Lockheed Ft. Worth Company's E-7D short takeoff and vertical land (STOVL) supersonic fighter/attack aircraft design with a modified General Electric F110 engine which has augmented propulsive lift capability. The system is fully augmented to provide flight path control and velocity control, and rate command attitude hold for angular axes during the transition and hover operations. In cruise mode, the flight control system is configured to provide direct thrust command, rate command attitude hold for pitch and roll axes, and sideslip command with turn coordination. A control selector based on the nonlinear inverse transformation method is designed specifically to be compatible with the propulsion system's physical configuration which has a two dimensional convergent-divergent aft nozzle, a vectorable ventral nozzle, and a thrust augmented ejector. The nonlinear inverse transformation is used to determine the propulsive forces and nozzle deflections, which in combination with the aerodynamic forces and moments (including propulsive induced contributions), and gravitational force, are required to achieve the longitudinal and vertical acceleration commands. The longitudinal control axes are fully decoupled within the propulsion system's performance envelope. A piloted motion-base flight simulation was conducted on the Vertical Motion Simulator (VMS) at NASA Ames Research Center to examine the handling qualities of this design. Based on results of the simulation, refinements to the control system have been made and will also be covered in the report.

Chemical transformations on botryane skeleton. Effect on the cytotoxic activity.

PubMed

Reino, José L; Durán-Patrón, Rosa; Segura, Inmaculada; Hernández-Galán, Rosario; Riese, Hans H; Collado, Isidro G

2003-03-01

Eighteen compounds with a botryane skeleton have been obtained through chemical transformations of various toxins from the fungus Botrytis cinerea. During the course of these transformations, the C-10 carbon of the botryane skeleton was found to exhibit an interesting high regioselectivity to oxidizing and reducing agents. In addition, the cytotoxicity of 27 botryane derivatives was determined in vitro against Hs578T, MDA-MB-231, HT-1080, U87-MG, IMR-90, and HUVEC cell lines. The results of this study confirm that the cytotoxicity of botrydial (1) and its derivatives is related to the presence of a 1,5-dialdehyde functionality.

Chemical activation by mechanochemical mixing, microwave, and ultrasonic irradiation

EPA Science Inventory

The use of emerging MW-assisted chemistry techniques in conjunction with benign reaction media is dramatically reducing chemical waste ad reaction times in several organic syntheses and chemical transformations. This editorial comments on the recent developments in mechanochemica...

Development of human cell models for assessing the carcinogenic potential of chemicals

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

Pang Yaqin; Li Wenxue; Ma Rulin

2008-11-01

To develop human cell models for assessing the carcinogenic potential of chemicals, we established transgenic human cell lines and tested the sensitivity of known carcinogens using a cell transformation assay. A retroviral vector encoding an oncogenic allele of H-Ras (HBER) or c-Myc (HBEM) was introduced into human bronchial epithelial cells (HBE) immortalized by SV40 large T (LT) antigen, leading to increased cell proliferation but failing to confer a transformed phenotype characterized by anchorage-independent cell growth and tumor formation of immunodeficient mice. When these pre-transformed cells were treated with nickel sulfate (NiSO{sub 4}), we found that it shortened the latency ofmore » malignant transformation at least by 19 wk in HBER cells or 16 wk in HBEM cells compared to vector control cells. Similarly, the latency of cell transformation was shorter by 15 wk in HBER cells or 9 wk in HBEM cells when cells were treated with benzo(a)pyrenediol epoxide (BPDE). HBER cells appeared to be more sensitive to TPA, NiSO{sub 4} or BPDE-induced cell transformation compared to human embryonic kidney cells expressing H-Ras (HEKR), implying that cell-type specificity is one of important factors determining the effectiveness of the assay. Using AFB{sub 1} and BaP as the representative pro-carcinogens, we also compared the efficiency of three different metabolic conditions in mediating cell transformation. Low dose chemical induction seems to be a prospective system used for metabolic activation of pro-carcinogens. Our findings provided direct evidence that a genetically modified human cell transformation model can be applied to the assessment of potent carcinogens.« less

Microbial transformations of uranium in wastes and implication on its mobility

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

Suzuki,Y.; Nankawa, T.; Ozaki, T.

2008-09-14

Uranium exists in several chemical forms in mining and mill tailings and in nuclear and weapons production wastes. Under appropriate conditions, microorganisms can affect the stability and mobility of U in wastes by altering the chemical speciation, solubility and sorption properties and thus could increase or decrease the concentrations of U in solution and the bioavailability. Dissolution or immobilization of U is brought about by direct enzymatic action or indirect nonenzymatic action of microorganisms. Although the physical, chemical, and geochemical processes affecting dissolution, precipitation, and mobilization of U have been extensively investigated, we have only limited information on the mechanismsmore » of microbial transformations of various chemical forms of U in the presence of electron donors and acceptors.« less

Note: Dissolved hydrogen detection in power transformer oil based on chemically etched fiber Bragg grating.

PubMed

Jiang, Jun; Ma, Guo-ming; Song, Hong-tu; Zhou, Hong-yang; Li, Cheng-rong; Luo, Ying-ting; Wang, Hong-bin

2015-10-01

A fiber Bragg grating (FBG) sensor based on chemically etched cladding to detect dissolved hydrogen is proposed and studied in this paper. Low hydrogen concentration tests have been carried out in mixed gases and transformer oil to investigate the repeatability and sensitivity. Moreover, to estimate the influence of etched cladding thickness, a physical model of FBG-based hydrogen sensor is analyzed. Experimental results prove that thin cladding chemically etched by HF acid solution improves the response to hydrogen detection in oil effectively. At last, the sensitivity of FBG sensor chemically etched 16 μm could be as high as 0.060 pm/(μl/l), increased by more than 30% in comparison to un-etched FBG.

Mineralogical transformations controlling acid mine drainage chemistry

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

Peretyazhko, Tetyana; Zachara, John M.; Boily, Jean F.

2009-05-30

The role of Fe(III) minerals in controlling acid mine drainage (AMD) chemistry was studied using samples from two AMD sites [Gum Boot (GB) and Fridays-2 (FR)] located in northern Pennsylvania. Chemical extractions, X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier transform infrared spectroscopy (FTIR) were used to identify and characterize Fe(III) phases. The mineralogical analysis revealed that schwertmannite and goethite were the principal Fe(III) phases in the sediments. Schwertmannite transformation occurred at the GB site where poorly-crystallized goethite rich in surface-bound sulfate was initially formed. In contrast, no schwertmannite transformation occurred at the FR site. The goethite in GBmore » sediments had spherical morphology due to preservation of schwertmannite structure by adsorbed sulfate. Results of chemical extractions showed that poorly-crystallized goethite was subject to further crystallization accompanied by sulfate desorption. Changes in sulfate speciation preceded its desorption, with a conversion of bidentate- to monodentate-bound sulfate surface complexes. Laboratory sediment incubation experiments were conducted to evaluate the effect of mineral transformation on water chemistry. Incubation experiments were carried out with schwertmannite-containing sediments and AMD waters with different pH and chemical composition. The pH decreased to 1.9-2.2 in all suspensions and the concentrations of dissolved Fe and S increased significantly. Regardless of differences in the initial water composition, pH, Fe and S were similar in suspensions of the same sediment. XRD measurements revealed that schwertmannite transformed into goethite in GB and FR sediments during laboratory incubation. The incubation experiment demonstrated that schwertmannite transformation controlled AMD water chemistry during “closed system” laboratory contact.« less

Improved Optical Fiber Chemical Sensors

NASA Technical Reports Server (NTRS)

Egalon, Claudio O.; Rogowski, Robert S.

1994-01-01

Calculations, based on exact theory of optical fiber, have shown how to increase optical efficiency sensitivity of active-core, step-index-profile optical-fiber fluorosensor. Calculations result of efforts to improve efficiency of optical-fiber chemical sensor of previous concept described in "Making Optical-Fiber Chemical Sensors More Sensitive" (LAR-14525). Optical fiber chemical detector of enhanced sensitivity made in several configurations. Portion of fluorescence or chemiluminescence generated in core, and launched directly into bound electromagnetic modes that propagate along core to photodetector.

Microcomputers and Workstations in Libraries: Trends and Opportunities.

ERIC Educational Resources Information Center

Welsch, Erwin K.

1990-01-01

Summarizes opinions of scholars in various disciplines on workstation history, definition, and functions. Networks and configurations for library workstations, including hardware and software recommendations, are described. The impact of workstations on the workplace resulting in task, process, and institutional transformation, is also considered.…

Direct 4D printing via active composite materials.

PubMed

Ding, Zhen; Yuan, Chao; Peng, Xirui; Wang, Tiejun; Qi, H Jerry; Dunn, Martin L

2017-04-01

We describe an approach to print composite polymers in high-resolution three-dimensional (3D) architectures that can be rapidly transformed to a new permanent configuration directly by heating. The permanent shape of a component results from the programmed time evolution of the printed shape upon heating via the design of the architecture and process parameters of a composite consisting of a glassy shape memory polymer and an elastomer that is programmed with a built-in compressive strain during photopolymerization. Upon heating, the shape memory polymer softens, releases the constraint on the strained elastomer, and allows the object to transform into a new permanent shape, which can then be reprogrammed into multiple subsequent shapes. Our key advance, the markedly simplified creation of high-resolution complex 3D reprogrammable structures, promises to enable myriad applications across domains, including medical technology, aerospace, and consumer products, and even suggests a new paradigm in product design, where components are simultaneously designed to inhabit multiple configurations during service.

Focusing high-squint and large-baseline one-stationary bistatic SAR data using keystone transform and enhanced nonlinear chirp scaling based on an ellipse model

NASA Astrophysics Data System (ADS)

Zhong, Hua; Zhang, Song; Hu, Jian; Sun, Minhong

2017-12-01

This paper deals with the imaging problem for one-stationary bistatic synthetic aperture radar (BiSAR) with high-squint, large-baseline configuration. In this bistatic configuration, accurate focusing of BiSAR data is a difficult issue due to the relatively large range cell migration (RCM), severe range-azimuth coupling, and inherent azimuth-geometric variance. To circumvent these issues, an enhanced azimuth nonlinear chirp scaling (NLCS) algorithm based on an ellipse model is investigated in this paper. In the range processing, a method combining deramp operation and keystone transform (KT) is adopted to remove linear RCM completely and mitigate range-azimuth cross-coupling. In the azimuth focusing, an ellipse model is established to analyze and depict the characteristic of azimuth-variant Doppler phase. Based on the new model, an enhanced azimuth NLCS algorithm is derived to focus one-stationary BiSAR data. Simulating results exhibited at the end of this paper validate the effectiveness of the proposed algorithm.

Using the fast fourier transform in binding free energy calculations.

PubMed

Nguyen, Trung Hai; Zhou, Huan-Xiang; Minh, David D L

2018-04-30

According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the unbound ligand ensemble and a rigid receptor. Here, we use the fast Fourier transform (FFT) to efficiently evaluate BPMFs by calculating interaction energies when rigid ligand configurations from the unbound ensemble are discretely translated across rigid receptor conformations. Results for standard binding free energies between T4 lysozyme and 141 small organic molecules are in good agreement with previous alchemical calculations based on (1) a flexible complex ( R≈0.9 for 24 systems) and (2) flexible ligand with multiple rigid receptor configurations ( R≈0.8 for 141 systems). While the FFT is routinely used for molecular docking, to our knowledge this is the first time that the algorithm has been used for rigorous binding free energy calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Direct 4D printing via active composite materials

PubMed Central

Ding, Zhen; Yuan, Chao; Peng, Xirui; Wang, Tiejun; Qi, H. Jerry; Dunn, Martin L.

2017-01-01

We describe an approach to print composite polymers in high-resolution three-dimensional (3D) architectures that can be rapidly transformed to a new permanent configuration directly by heating. The permanent shape of a component results from the programmed time evolution of the printed shape upon heating via the design of the architecture and process parameters of a composite consisting of a glassy shape memory polymer and an elastomer that is programmed with a built-in compressive strain during photopolymerization. Upon heating, the shape memory polymer softens, releases the constraint on the strained elastomer, and allows the object to transform into a new permanent shape, which can then be reprogrammed into multiple subsequent shapes. Our key advance, the markedly simplified creation of high-resolution complex 3D reprogrammable structures, promises to enable myriad applications across domains, including medical technology, aerospace, and consumer products, and even suggests a new paradigm in product design, where components are simultaneously designed to inhabit multiple configurations during service. PMID:28439560

The electrical properties of low pressure chemical vapor deposition Ga doped ZnO thin films depending on chemical bonding configuration

NASA Astrophysics Data System (ADS)

Jung, Hanearl; Kim, Doyoung; Kim, Hyungjun

2014-04-01

The electrical and chemical properties of low pressure chemical vapor deposition (LP-CVD) Ga doped ZnO (ZnO:Ga) films were systematically investigated using Hall measurement and X-ray photoemission spectroscopy (XPS). Diethylzinc (DEZ) and O2 gas were used as precursor and reactant gas, respectively, and trimethyl gallium (TMGa) was used as a Ga doping source. Initially, the electrical properties of undoped LP-CVD ZnO films depending on the partial pressure of DEZ and O2 ratio were investigated using X-ray diffraction (XRD) by changing partial pressure of DEZ from 40 to 140 mTorr and that of O2 from 40 to 80 mTorr. The resistivity was reduced by Ga doping from 7.24 × 10-3 Ω cm for undoped ZnO to 2.05 × 10-3 Ω cm for Ga doped ZnO at the TMG pressure of 8 mTorr. The change of electric properties of Ga doped ZnO with varying the amount of Ga dopants was systematically discussed based on the structural crystallinity and chemical bonding configuration, analyzed by XRD and XPS, respectively.

Predicting environmental fate parameters with infrared spectroscopy.

EPA Science Inventory

One of the principal uncertainties associated with risk assessments of organic chemicals in the environment is the lack of chemical-specific values that quantify the many processes determining the chemical's transport and transformation. Because it is not feasible to measure the ...

Alternative Life Styles for Extraterrestrial Chemists

NASA Astrophysics Data System (ADS)

Benner, S.

2002-12-01

Life is no more (and no less) than a special type of organic chemistry, one that combines a frequently encountered property of organic molecules (the ability to undergo spontaneous chemical transformation) with an uncommon property (the ability to direct the synthesis of self-copies) in a way that allows new molecular features arising through spontaneous transformation to themselves be copied. Any chemical system having this combination will undergo natural selection, evolving in structure to replicate faster through more efficient use of molecular resources and energy. Axiomatically, life cannot exist in an environment at thermodynamic equilibrium. If it were, by the second law of thermodynamics, no net chemical transformation would be possible. Beyond this constraint, it is difficult to define environmental conditions or chemical structures necessary for life. Water is certainly not required for a chemical system to copy itself; in the laboratory, non-aqueous environments appear to support this behavior better. Chemical transformations that might support energy and chemical metabolisms are known in environments as acidic as the aerosols in the atmosphere of Venus, or as basic as the atmosphere of Jupiter. Laboratory experiments with analogs of the nucleic acids, proteins, sugars, and lipids show that the particular molecular structures found in terrean life need not be universal, even those life in water near neutral pH. Indeed, while both water and biological macromolecules are commonly regarded as essential for terrean-like life, water destroys terrean biological macromolecules. These chemical realities create a complex decision environment as NASA attempts to design instrumentation carried by missions, select places in the solar system to send them, and chose laboratory studies on Earth to provide their scientific support. This talk will review a hierarchy of chemical possibilities and constraints that start with the chemistry of terrean life, and takes steps towards weird life. We shall consider alternative amino acid building blocks for proteins, alternative building blocks for nucleic acids, alternative structural features of genetic and catalytic molecules, alternative nucleophile-electrophile pairs to support metabolism, non-polar reaction modes that might support metabolism, non-terrean pH (< 0, > 14) and solvent environments for life, extreme temperature ranges (especially sub zero Celsius) low temperature ranges, alternative thermodynamic design for metabolic pathways, alternative dimensionalities of genetic and catalytic molecules, and approaches for isolating life other than conventional cell structures. Each of these discussions will combine experimental and theoretical information. The first involves organic chemical synthesis that creates new forms of chemical matter to ask "What if?" and "Why not?" questions. The second draws on a century of literature in physical organic chemistry to formulate general constraints on the structure and transformation of organic matter to provide constraints on possible Darwinian chemistries in the galaxy.

Valorization of food waste into hydroxymethylfurfural: Dual role of metal ions in successive conversion steps.

PubMed

Yu, Iris K M; Tsang, Daniel C W; Yip, Alex C K; Chen, Season S; Ok, Yong Sik; Poon, Chi Sun

2016-11-01

This study aimed to transform food waste into a value-added chemical, hydroxymethylfurfural (HMF), and unravel the tangled effects induced by the metal catalysts on each single step of the successive conversion pathway. The results showed that using cooked rice and bread crust as surrogates of starch-rich food waste, yields of 8.1-9.5% HMF and 44.2-64.8% glucose were achieved over SnCl4 catalyst. Protons released from metal hydrolysis and acidic by-products rendered Brønsted acidity to catalyze fructose dehydration and hydrolysis of glycosidic bond. Lewis acid site of metals could facilitate both fructose dehydration and glucose isomerization via promoting the rate-limiting internal hydride shift, with the catalytic activity determined by its electronegativity, electron configuration, and charge density. Lewis acid site of a higher valence also enhanced hydrolysis of polysaccharide. However, the metals also catalyzed undesirable polymerization possibly by polarizing the carbonyl groups of sugars and derivatives, which should be minimized by process optimization. Copyright © 2016 Elsevier Ltd. All rights reserved.

Flow to a well in a water-table aquifer: An improved laplace transform solution

USGS Publications Warehouse

Moench, A.F.

1996-01-01

An alternative Laplace transform solution for the problem, originally solved by Neuman, of constant discharge from a partially penetrating well in a water-table aquifer was obtained. The solution differs from existing solutions in that it is simpler in form and can be numerically inverted without the need for time-consuming numerical integration. The derivation invloves the use of the Laplace transform and a finite Fourier cosine series and avoids the Hankel transform used in prior derivations. The solution allows for water in the overlying unsaturated zone to be released either instantaneously in response to a declining water table as assumed by Neuman, or gradually as approximated by Boulton's convolution integral. Numerical evaluation yields results identical with results obtained by previously published methods with the advantage, under most well-aquifer configurations, of much reduced computation time.

Wind-tunnel investigation of a full-scale canard-configured general aviation aircraft

NASA Technical Reports Server (NTRS)

Yip, L. P.; Coy, P. F.

1982-01-01

As part of a broad research program to provide a data base on advanced airplane configurations, a wind-tunnel investigation was conducted in the Langley 30-by 60-Foot Wind Tunnel to determine the aerodynamic characteristics of an advanced canard-configured general aviation airplane. The investigation included measurements of forces and moments of the complete configuration, isolated canard loads, and pressure distributions on the wing, winglet, and canard. Flow visualization was obtained by using surface tufts to determine regions of flow separation and by using a chemical sublimation technique to determine boundary-layer transition locations. Additionally, other tests were conducted to determine simulated rain effects on boundary layer transition. Investigation of configuration effects included variations of canard locations, canard airfoil section, winglet size, and use of a leading-edge droop on the out-board section of the wing.

Formation and Elimination of Transform Faults on the Reykjanes Ridge

NASA Astrophysics Data System (ADS)

Martinez, Fernando; Hey, Richard

2017-04-01

The Reykjanes Ridge is a type-setting for examining processes that form and eliminate transform faults because it has undergone these events systematically within the Iceland gradient in hot-spot influence. A Paleogene change in plate motion led to the abrupt segmentation of the originally linear axis into a stair-step ridge-transform configuration. Its subsequent evolution diachronously and systematically eliminated the just-formed offsets re-establishing the original linear geometry of the ridge over the mantle, although now spreading obliquely. During segmented stages accreted crust was thinner and during unsegmented stages southward pointing V-shaped crustal ridges formed. Although mantle plume effects have been invoked to explain the changes in segmentation and crustal features, we propose that plate boundary processes can account for these changes [Martinez & Hey, EPSL, 2017]. Fragmentation of the axis was a mechanical effect of an abrupt change in plate opening direction, as observed in other areas, and did not require mantle plume temperature changes. Reassembly of the fragmented axis to its original linear configuration was controlled by a deep damp melting regime that persisted in a linear configuration following the abrupt change in opening direction. Whereas the shallow and stronger mantle of the dry melting regime broke up into a segmented plate boundary, the persistent deep linear damp melting regime guided reassembly of the ridge axis back to its original configuration by inducing asymmetric spreading of individual ridge segments. Effects of segmentation on mantle upwelling explain crustal thickness changes between segmented and unsegmented phases of spreading without mantle temperature changes. Buoyant upwelling instabilities propagate along the long linear deep melting regime driven by regional gradients in mantle properties away from Iceland. Once segmentation is eliminated, these propagating upwelling instabilities lead to crustal thickness variations forming the V-shaped ridges on the Reykjanes Ridge flanks, without requiring actual rapid radial mantle plume flow or temperature variations. Our study indicates that the Reykjanes Ridge can be used to study how plate boundary processes within a regional gradient in mantle properties lead to a range of effects on lithospheric segmentation, melt production and crustal accretion.

Chemical transformations of characteristic hop secondary metabolites in relation to beer properties and the brewing process: a review.

PubMed

Steenackers, Bart; De Cooman, Luc; De Vos, Dirk

2015-04-01

The annual production of hops (Humulus lupulus L.) exceeds 100,000 mt and is almost exclusively consumed by the brewing industry. The value of hops is attributed to their characteristic secondary metabolites; these metabolites are precursors which are transformed during the brewing process into important bittering, aromatising and preservative components with rather low efficiency. By selectively transforming these components off-line, both their utilisation efficiency and functionality can be significantly improved. Therefore, the chemical transformations of these secondary metabolites will be considered with special attention to recent advances in the field. The considered components are the hop alpha-acids, hop beta-acids and xanthohumol, which are components unique to hops, and alpha-humulene and beta-caryophyllene, sesquiterpenes which are highly characteristic of hops. Copyright © 2014 Elsevier Ltd. All rights reserved.

Materials ``alchemy'': Shape-preserving chemical transformation of micro-to-macroscopic 3-D structures

NASA Astrophysics Data System (ADS)

Sandhage, Kenneth H.

2010-06-01

The scalable fabrication of nano-structured materials with complex morphologies and tailorable chemistries remains a significant challenge. One strategy for such synthesis consists of the generation of a solid structure with a desired morphology (a “preform”), followed by reactive conversion of the preform into a new chemistry. Several gas/solid and liquid/solid reaction processes that are capable of such chemical conversion into new micro-to-nano-structured materials, while preserving the macroscopic-to-microscopic preform morphologies, are described in this overview. Such shape-preserving chemical transformation of one material into another could be considered a modern type of materials “alchemy.”

Two-dimensional wavelet transform feature extraction for porous silicon chemical sensors.

PubMed

Murguía, José S; Vergara, Alexander; Vargas-Olmos, Cecilia; Wong, Travis J; Fonollosa, Jordi; Huerta, Ramón

2013-06-27

Designing reliable, fast responding, highly sensitive, and low-power consuming chemo-sensory systems has long been a major goal in chemo-sensing. This goal, however, presents a difficult challenge because having a set of chemo-sensory detectors exhibiting all these aforementioned ideal conditions are still largely un-realizable to-date. This paper presents a unique perspective on capturing more in-depth insights into the physicochemical interactions of two distinct, selectively chemically modified porous silicon (pSi) film-based optical gas sensors by implementing an innovative, based on signal processing methodology, namely the two-dimensional discrete wavelet transform. Specifically, the method consists of using the two-dimensional discrete wavelet transform as a feature extraction method to capture the non-stationary behavior from the bi-dimensional pSi rugate sensor response. Utilizing a comprehensive set of measurements collected from each of the aforementioned optically based chemical sensors, we evaluate the significance of our approach on a complex, six-dimensional chemical analyte discrimination/quantification task problem. Due to the bi-dimensional aspects naturally governing the optical sensor response to chemical analytes, our findings provide evidence that the proposed feature extractor strategy may be a valuable tool to deepen our understanding of the performance of optically based chemical sensors as well as an important step toward attaining their implementation in more realistic chemo-sensing applications. Copyright © 2013 Elsevier B.V. All rights reserved.

Design and Analysis of Questionnaires for Survey Skills in Chemical Engineering

ERIC Educational Resources Information Center

Lucas Yagüe, Susana; Coca Sanz, Mónica; González Benito, Gerardo; Cartón López, Ángel; Urueña Alonso, Miguel Ángel; García Cubero, Mª Teresa

2011-01-01

The new reorganization of university education has involved relevant changes in teaching and learning methodologies in order to help students to learn more effectively and to develop important skills and competences demanded by the professional world. In this sense the new configuration of the degree in Chemical Engineering required the…

Multinuclear NMR studies of relaxor ferroelectrics

NASA Astrophysics Data System (ADS)

Zhou, Donghua

Multinuclear NMR of 93Nb, 45Sc, and 207Pb has been carried out to study the structure, disorder, and dynamics of a series of important solid solutions: perovskite relaxor ferroelectric materials (1-x) Pb(Mg1/3Nb 2/3)O3-x Pb(Sc1/2Nb1/2)O 3 (PMN-PSN). 93Nb NMR investigations of the local structure and cation order/disorder are presented as a function of PSN concentration, x. The superb fidelity and accuracy of 3QMAS allows us to make clear and consistent assignments of spectral intensities to the 28 possible nearest B-site neighbor (nBn) configurations, (NMg, NSc, NNb), where each number ranges from 0 to 6 and their sum is 6. For most of the 28 possible nBn configurations, isotropic chemical shifts and quadrupole product constants have been extracted from the data. The seven configurations with only larger cations, Mg 2+ and Sc3+ (and no Nb5+) are assigned to the seven observed narrow peaks, whose deconvoluted intensities facilitate quantitative evaluation of, and differentiation between, different models of B-site (chemical) disorder. The "completely random" model is ruled out and the "random site" model is shown to be in qualitative agreement with the NMR experiments. To obtain quantitative agreement with observed NMR intensities, the random site model is slightly modified by including unlike-pair interaction energies. To date, 45Sc studies have not been as fruitful as 93Nb NMR because the resolution is lower in the 45Sc spectra. The lower resolution of 45Sc spectra is due to a smaller span of isotropic chemical shift (40 ppm for 45Sc vs. 82 ppm for 93Nb) and to the lack of a fortuitous mechanism that simplifies the 93Nb spectra; for 93Nb the overlap of the isotropic chemical shifts of 6-Sc and 6-Nb configurations results in the alignment of all the 28 configurations along only seven quadrupole distribution axes. Finally we present variable temperature 207Pb static, MAS, and 2D-PASS NMR studies. Strong linear correlations between isotropic and anisotropic chemical shifts show that Pb-O bonds vary from more ionic to more covalent environments. Distributions of Pb-O bond lengthes are also quantitatively described. Such distributions are used to examine two competing models of Pb displacements; the shell model and the unique direction model. Only the latter model is able to reproduce the observed Pb-O distance distribution.

Learning Strategy Instruction Innovation Configuration

ERIC Educational Resources Information Center

Schumaker, Jean B.

2011-01-01

One way of helping students with learning disabilities and other struggling students to be independent life-long learners is to teach them how to use learning strategies in efficient ways. Learning strategy instruction can provide students the opportunity to succeed in today's schools and meet rigorous standards, transforming ineffective learners…

Chemomics-based marker compounds mining and mimetic processing for exploring chemical mechanisms in traditional processing of herbal medicines, a continuous study on Rehmanniae Radix.

PubMed

Zhou, Li; Xu, Jin-Di; Zhou, Shan-Shan; Shen, Hong; Mao, Qian; Kong, Ming; Zou, Ye-Ting; Xu, Ya-Yun; Xu, Jun; Li, Song-Lin

2017-12-29

Exploring processing chemistry, in particular the chemical transformation mechanisms involved, is a key step to elucidate the scientific basis in traditional processing of herbal medicines. Previously, taking Rehmanniae Radix (RR) as a case study, the holistic chemome (secondary metabolome and glycome) difference between raw and processed RR was revealed by integrating hyphenated chromatographic techniques-based targeted glycomics and untargeted metabolomics. Nevertheless, the complex chemical transformation mechanisms underpinning the holistic chemome variation in RR processing remain to be extensively clarified. As a continuous study, here a novel strategy by combining chemomics-based marker compounds mining and mimetic processing is proposed for further exploring the chemical mechanisms involved in herbal processing. First, the differential marker compounds between raw and processed herbs were rapidly discovered by untargeted chemomics-based mining approach through multivariate statistical analysis of the chemome data obtained by integrated metabolomics and glycomics analysis. Second, the marker compounds were mimetically processed under the simulated physicochemical conditions as in the herb processing, and the final reaction products were chemically characterized by targeted chemomics-based mining approach. Third, the main chemical transformation mechanisms involved were clarified by linking up the original marker compounds and their mimetic processing products. Using this strategy, a set of differential marker compounds including saccharides, glycosides and furfurals in raw and processed RR was rapidly found, and the major chemical mechanisms involved in RR processing were elucidated as stepwise transformations of saccharides (polysaccharides, oligosaccharides and monosaccharides) and glycosides (iridoid glycosides and phenethylalcohol glycosides) into furfurals (glycosylated/non-glycosylated hydroxymethylfurfurals) by deglycosylation and/or dehydration. The research deliverables indicated that the proposed strategy could advance the understanding of RR processing chemistry, and therefore may be considered a promising approach for delving into the scientific basis in traditional processing of herbal medicines. Copyright © 2017 Elsevier B.V. All rights reserved.

Exploring the hydraulic fracturing parameter space: a novel high-pressure, high-throughput reactor system for investigating subsurface chemical transformations.

PubMed

Sumner, Andrew J; Plata, Desiree L

2018-02-21

Hydraulic fracturing coupled with horizontal drilling (HDHF) involves the deep-well injection of a fracturing fluid composed of diverse and numerous chemical additives designed to facilitate the release and collection of natural gas from shale plays. Analyses of flowback wastewaters have revealed organic contamination from both geogenic and anthropogenic sources. The additional detections of undisclosed halogenated chemicals suggest unintended in situ transformation of reactive additives, but the formation pathways for these are unclear in subsurface brines. To develop an efficient experimental framework for investigating the complex shale-well parameter space, we have reviewed and synthesized geospatial well data detailing temperature, pressure, pH, and halide ion values as well as industrial chemical disclosure and concentration data. Our findings showed subsurface conditions can reach pressures up to 4500 psi (310 bars) and temperatures up to 95 °C, while at least 588 unique chemicals have been disclosed by industry, including reactive oxidants and acids. Given the extreme conditions necessary to simulate the subsurface, we briefly highlighted existing geochemical reactor systems rated to the necessary pressures and temperatures, identifying throughput as a key limitation. In response, we designed and developed a custom reactor system capable of achieving 5000 psi (345 bars) and 90 °C at low cost with 15 individual reactors that are readily turned over. To demonstrate the system's throughput, we simultaneously tested 12 disclosed HDHF chemicals against a radical initiator compound in simulated subsurface conditions, ruling out a dozen potential transformation pathways in a single experiment. This review outlines the dynamic and diverse parameter range experienced by HDHF chemical additives and provides an optimized framework and novel reactor system for the methodical study of subsurface transformation pathways. Ultimately, enabling such studies will provide urgently needed clarity for water treatment downstream or releases to the environment.

An approach for configuring space photovoltaic tandem arrays based on cell layer performance

NASA Technical Reports Server (NTRS)

Flora, C. S.; Dillard, P. A.

1991-01-01

Meeting solar array performance goals of 300 W/Kg requires use of solar cells with orbital efficiencies greater than 20 percent. Only multijunction cells and cell layers operating in tandem produce this required efficiency. An approach for defining solar array design concepts that use tandem cell layers involve the following: transforming cell layer performance at standard test conditions to on-orbit performance; optimizing circuit configuration with tandem cell layers; evaluating circuit sensitivity to cell current mismatch; developing array electrical design around selected circuit; and predicting array orbital performance including seasonal variations.

Coral reefs in the Anthropocene.

PubMed

Hughes, Terry P; Barnes, Michele L; Bellwood, David R; Cinner, Joshua E; Cumming, Graeme S; Jackson, Jeremy B C; Kleypas, Joanie; van de Leemput, Ingrid A; Lough, Janice M; Morrison, Tiffany H; Palumbi, Stephen R; van Nes, Egbert H; Scheffer, Marten

2017-05-31

Coral reefs support immense biodiversity and provide important ecosystem services to many millions of people. Yet reefs are degrading rapidly in response to numerous anthropogenic drivers. In the coming centuries, reefs will run the gauntlet of climate change, and rising temperatures will transform them into new configurations, unlike anything observed previously by humans. Returning reefs to past configurations is no longer an option. Instead, the global challenge is to steer reefs through the Anthropocene era in a way that maintains their biological functions. Successful navigation of this transition will require radical changes in the science, management and governance of coral reefs.

Design and Implementation of a Numerical Technique to Inform Anisotropic Hyperelastic Finite Element Models using Diffusion-Weighted Imaging

DTIC Science & Technology

2011-10-01

the deviatoric part of a tensor in the reference configuration and p = −∂Ψ ∂J is the hydrostatic pressure. Using the chain 4 rule, equation 13 can be...Kirchoff stress tensor S to the current configuration, and a scaling with the inverse of the volume ratio, transforms equation 16 to the Cauchy stress ...a characteristic of most soft tissues. Then, similar to equation 13, the second Piola-Kirchoff stress is given by: S = 2J−2/3DEV [ ∂Ψisoc ( C ) ∂C

Efficiency bounds of molecular motors under a trade-off figure of merit

NASA Astrophysics Data System (ADS)

Zhang, Yanchao; Huang, Chuankun; Lin, Guoxing; Chen, Jincan

2017-05-01

On the basis of the theory of irreversible thermodynamics and an elementary model of the molecular motors converting chemical energy by ATP hydrolysis to mechanical work exerted against an external force, the efficiencies of the molecular motors at two different optimization configurations for trade-off figure of merit representing a best compromise between the useful energy and the lost energy are calculated. The upper and lower bounds for the efficiency at two different optimization configurations are determined. It is found that the optimal efficiencies at the two different optimization configurations are always larger than 1 / 2.

On the scaling analysis of the solute boundary layer in idealized growth configurations

NASA Astrophysics Data System (ADS)

Garandet, J. P.; Duffar, T.; Favier, J. J.

1990-11-01

A scaling procedure is applied to the equation governing chemical transport in idealized Czochralski and horizontal Bridgman growth experiments. Our purpose is to get a fair estimate of the solute boundary layer in front of the solidification interface. The results are very good in the Czochralski type configuration, the maximum error with respect to the semi-analytical solution of Burton, Prim and Schlichter being of the order of 20%. In the Bridgman type configuration, our predictions compare well with the values of the numerical simulations; however, more data would be needed for a definite conclusion to be drawn.

Growth of GaAs from a free surface melt under controlled arsenic pressure in a partially confined configuration

NASA Technical Reports Server (NTRS)

Gatos, H. C.; Lagowski, J.; Wu, Y.

1988-01-01

A partially confined configuration for the growth of GaAs from melt in space was developed, consisting of a triangular prism containing the seed crystal and source material in the form of a rod. It is suggested that the configuration overcomes two obstacles in the growth of GaAs in space: total confinement in a quartz crucible and lack of arsenic pressure control. Ground tests of the configuration show that it is capable of crystal growth in space and is useful for studying the growth of GaAs from a free-surface melt on earth. The resulting chemical composition, electrical property variations, and phenomenological models to account for the results are presented.

A Configurational-Bias-Monte-Carlo Back-Mapping Algorithm for Efficient and Rapid Conversion of Coarse-Grained Water Structures Into Atomistic Models.

PubMed

Loeffler, Troy David; Chan, Henry; Narayanan, Badri; Cherukara, Mathew J; Gray, Stephen K; Sankaranarayanan, Subramanian K R S

2018-06-20

Coarse-grained molecular dynamics (MD) simulations represent a powerful approach to simulate longer time scale and larger length scale phenomena than those accessible to all-atom models. The gain in efficiency, however, comes at the cost of atomistic details. The reverse transformation, also known as back-mapping, of coarse grained beads into their atomistic constituents represents a major challenge. Most existing approaches are limited to specific molecules or specific force-fields and often rely on running a long time atomistic MD of the back-mapped configuration to arrive at an optimal solution. Such approaches are problematic when dealing with systems with high diffusion barriers. Here, we introduce a new extension of the configurational-bias-Monte-Carlo (CBMC) algorithm, which we term the crystalline-configurational-bias-Monte-Carlo (C-CBMC) algortihm, that allows rapid and efficient conversion of a coarse-grained model back into its atomistic representation. Although the method is generic, we use a coarse-grained water model as a representative example and demonstrate the back-mapping or reverse transformation for model systems ranging from the ice-liquid water interface to amorphous and crystalline ice configurations. A series of simulations using the TIP4P/Ice model are performed to compare the new CBMC method to several other standard Monte Carlo and Molecular Dynamics based back-mapping techniques. In all the cases, the C-CBMC algorithm is able to find optimal hydrogen bonded configuration many thousand evaluations/steps sooner than the other methods compared within this paper. For crystalline ice structures such as a hexagonal, cubic, and cubic-hexagonal stacking disorder structures, the C-CBMC was able to find structures that were between 0.05 and 0.1 eV/water molecule lower in energy than the ground state energies predicted by the other methods. Detailed analysis of the atomistic structures show a significantly better global hydrogen positioning when contrasted with the existing simpler back-mapping methods. Our results demonstrate the efficiency and efficacy of our new back-mapping approach, especially for crystalline systems where simple force-field based relaxations have a tendency to get trapped in local minima.

Synthesis and isomerization of acridine substituted 1,3-thiazolidin-4-ones and 4-oxo-1,3-thiazolidin-5-ylidene acetates. An experimental and computational study

NASA Astrophysics Data System (ADS)

Bečka, Michal; Vilková, Mária; Šoral, Michal; Potočňák, Ivan; Breza, Martin; Béres, Tibor; Imrich, Ján

2018-02-01

Acridine thiosemicarbazones 3a-g, obtained through a two-step reaction between aromatic isothiocyanates and hydrazine followed by the treatment with acridin-9-carbaldehyde, in reaction with bifunctional reagents; methyl bromoacetate (MBA) and diethyl acetylenedicarboxylate (DEAD) afforded acridin-thiazolidinone derivatives 4a-g and 7a-f and not their regioisomers 6a-g and 9a-f. Derivatives 4a-g and 7a-f exhibit ZC2N6EN7C8 configuration. Upon standing in DMSO-d6 the thiazolidinones 4a-g and 7a-f spontaneously isomerized into ZC2N6ZN7C8 isomers 5a-g and 8a-f to give a mixture of the both stereoisomers. All compounds were fully characterized by multinuclear NMR, mass spectrometry (MS) and X-ray crystal structure of 4b is also described. X-ray diffraction study revealed that the representative compound 4b crystallized in the monoclinic crystal system with the C2/c space group and Z = 4. Intramolecular C1‧sbnd H1‧⋯N-7 hydrogen bond between the acridine proton H-1‧ and nitrogen N-7 of linker existed. This hydrogen bond is responsible for the E isomerism on C-8 atom which was observed in the NMR experiments. Quantum-chemical calculations and NOESY experiments confirmed ZC2N6ZN7C8 configuration of the transformed stereoisomers 5a-g and 8a-f.

Identification and sensory evaluation of dehydro- and deoxy-ellagitannins formed upon toasting of oak wood (Quercus alba L.).

PubMed

Glabasnia, Arne; Hofmann, Thomas

2007-05-16

Traditionally, spirits such as whiskey are matured in toasted wood barrels to improve the sensory quality of the final beverage. In order to gain first insight into the puzzling road map of thermal ellagitannin transformation chemistry and provide evidence for the changes in sensory active nonvolatiles in oak wood during toasting, the purified oak ellagitannins castalagin and vescalagin, their corresponding dimers roburin A and roburin D, and 33-carboxy-33-deoxyvescalagin were thermally treated in model experiments. Besides mouth-coating and golden-brown colored melanoidin-type polymers, individual major reaction products were produced as transient intermediates which were identified for the first time by means of LC-MS/MS and 1D/2D-NMR spectroscopy. Depending strongly on the stereochemistry, castalagin is oxidized to the previously unreported dehydrocastalagin, whereas its diastereomer vescalagin, differing only in the stereochemistry at carbon C-1, is most surprisingly converted into deoxyvescalagin. Comparative model experiments with 33-carboxy-33-deoxyvescalagin revealed castalagin, vescalagin, dehydrocastalagin, and deoxyvescalagin as typical reaction products, thus indicating decarboxylation as a key step in the thermal degradation of that ellagitannin. Similar to the ellagitannin monomers, LC-MS/MS analyses gave strong evidence that the corresponding dimer roburin A, containing the vescalagin configuration at C-1, was converted into the deoxyroburin A, whereas roburin D, exhibiting the castalagin configuration at C-1, was oxidized to give the dehydroroburin D. Human sensory experiments revealed that the ellagitannin derivatives imparted an astringent mouth-coating sensation with threshold concentrations ranging from 1.1 to 126.0 micromol/L, depending strongly on their chemical structure.

Biomimetic polymeric superhydrophobic surfaces and nanostructures: from fabrication to applications.

PubMed

Wen, Gang; Guo, ZhiGuang; Liu, Weimin

2017-03-09

Numerous research studies have contributed to the development of mature superhydrophobic systems. The fabrication and applications of polymeric superhydrophobic surfaces have been discussed and these have attracted tremendous attention over the past few years due to their excellent properties. In general, roughness and chemical composition, the two most crucial factors with respect to surface wetting, provide the basic criteria for yielding polymeric superhydrophobic materials. Furthermore, with their unique properties and flexible configurations, polymers have been one of the most efficient materials for fabricating superhydrophobic materials. This review aims to summarize the most recent progress in polymeric superhydrophobic surfaces. Significantly, the fundamental theories for designing these materials will be presented, and the original methods will be introduced, followed by a summary of multifunctional superhydrophobic polymers and their applications. The principles of these methods can be divided into two categories: the first involves adding nanoparticles to a low surface energy polymer, and the other involves combining a low surface energy material with a textured surface, followed by chemical modification. Notably, surface-initiated radical polymerization is a versatile method for a variety of vinyl monomers, resulting in controlled molecular weights and low polydispersities. The surfaces produced by these methods not only possess superhydrophobicity but also have many applications, such as self-cleaning, self-healing, anti-icing, anti-bioadhesion, oil-water separation, and even superamphiphobic surfaces. Interestingly, the combination of responsive materials and roughness enhances the responsiveness, which allows the achievement of intelligent transformation between superhydrophobicity and superhydrophilicity. Nevertheless, surfaces with poor physical and chemical properties are generally unable to withstand the severe conditions of the outside world; thus, it is necessary to optimize the performances of such materials to yield durable superhydrophobic surfaces. To sum up, some challenges and perspectives regarding the future research and development of polymeric superhydrophobic surfaces are presented.

Epitaxial Zn quantum dots coherently grown on Si(1 1 1): growth mechanism, nonlinear optical and chemical states analyses

NASA Astrophysics Data System (ADS)

Huang, Bo-Jia; Kao, Li-Chi; Brahma, Sanjaya; Jeng, Yu-En; Chiu, Shang-Jui; Ku, Ching-Shun; Lo, Kuang-Yao

2017-05-01

Oxide- and defect-free metal/semiconductor interface is important to improve Ohmic contact for the suppression of electron scattering and the avoidance of an extrinsic surface state in estimating the barrier of the Schottky contact at the nanodevice interface. This study reports the growth mechanism of Zn quantum dots coherently grown on Si(1 1 1) and the physical phenomena of the crystalline, nonlinear optics, and the chemical states of Zn quantum dots. Epitaxial Zn quantum dots were coherently formed on a non-oxide Si(1 1 1) surface through the liquid- to solid-phase transformation as a result of pattern matching between the Zn(0 0 2) and Si(1 1 1) surfaces. The growth mechanism of constrained Zn quantum dots grown through strategic magnetron radio frequency sputtering is complex. Some factors, such as substrate temperature, hydrogen gas flow, and negative DC bias, influence the configuration of epitaxial Zn quantum dots. In particular, hydrogen gas plays an important role in reducing the ZnO+ and native oxide that is bombarded by accelerated ions, thereby enhancing the Zn ion surface diffusion. The reduction reaction can be inspected by distinguishing the chemical states of ZnO/Zn quantum dots from natural oxidation or the states of Zn 3d through the analysis of x-ray absorption near the edge structure spectrum. The complex growth mechanism can be systematically understood by analyzing a noncancelled anisotropic 3 m dipole from reflective second harmonic generation and inspecting the evolution between the Zn(0 0 2) and Zn(1 1 1) peaks of the collective ZnO/Zn quantum dots in synchrotron XRD.

INVERSE QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP ANALYSIS FOR IMPROVING PREDICTIONS OF CHEMICAL TOXICITY

EPA Science Inventory

The toxic outcomes associated with environmental contaminants are often not due to the chemical form that was originally introduced into the environment, but rather to the chemical having undergone a transformation prior to reaching the vulnerable species. More importantly, the c...

40 CFR 63.981 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-07-01

... material that fulfills the same function in the process; and/or transformed by chemical reaction into... of and used for the purpose of recovering chemicals, but not normally for use, reuse, or sale. For example, a recapture device may recover chemicals primarily for disposal. Recapture devices include, but...

40 CFR 63.981 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... material that fulfills the same function in the process; and/or transformed by chemical reaction into... of and used for the purpose of recovering chemicals, but not normally for use, reuse, or sale. For example, a recapture device may recover chemicals primarily for disposal. Recapture devices include, but...

40 CFR 63.981 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... material that fulfills the same function in the process; and/or transformed by chemical reaction into... of and used for the purpose of recovering chemicals, but not normally for use, reuse, or sale. For example, a recapture device may recover chemicals primarily for disposal. Recapture devices include, but...

Topics in Chemical Instrumentation.

ERIC Educational Resources Information Center

Settle, Frank A. Jr., Ed.

1989-01-01

Using Fourier transformation methods in nuclear resonance has made possible increased sensitivity in chemical analysis. This article describes data acquisition, data processing, and the frequency spectrum as they relate to this technique. (CW)

Agrobacterium tumefaciens-mediated transformation of oleaginous yeast Lipomyces species.

PubMed

Dai, Ziyu; Deng, Shuang; Culley, David E; Bruno, Kenneth S; Magnuson, Jon K

2017-08-01

Interest in using renewable sources of carbon, especially lignocellulosic biomass, for the production of hydrocarbon fuels and chemicals has fueled interest in exploring various organisms capable of producing hydrocarbon biofuels and chemicals or their precursors. The oleaginous (oil-producing) yeast Lipomyces starkeyi is the subject of active research regarding the production of triacylglycerides as hydrocarbon fuel precursors using a variety of carbohydrate and nutrient sources. The genome of L. starkeyi has been published, which opens the door to production strain improvements through the development and use of the tools of synthetic biology for this oleaginous species. The first step in establishment of synthetic biology tools for an organism is the development of effective and reliable transformation methods with suitable selectable marker genes and demonstration of the utility of the genetic elements needed for expression of introduced genes or deletion of endogenous genes. Chemical-based methods of transformation have been published but suffer from low efficiency. To address these problems, Agrobacterium-mediated transformation was investigated as an alternative method for L. starkeyi and other Lipomyces species. In this study, Agrobacterium-mediated transformation was demonstrated to be effective in the transformation of both L. starkeyi and other Lipomyces species. The deletion of the peroxisomal biogenesis factor 10 gene was also demonstrated in L. starkeyi. In addition to the bacterial antibiotic selection marker gene hygromycin B phosphotransferase, the bacterial β-glucuronidase reporter gene under the control of L. starkeyi translation elongation factor 1α promoter was also stably expressed in six different Lipomyces species. The results from this study demonstrate that Agrobacterium-mediated transformation is a reliable and effective genetic tool for homologous recombination and expression of heterologous genes in L. starkeyi and other Lipomyces species.

Transformation assay in Bhas 42 cells: a model using initiated cells to study mechanisms of carcinogenesis and predict carcinogenic potential of chemicals.

PubMed

Sasaki, Kiyoshi; Umeda, Makoto; Sakai, Ayako; Yamazaki, Shojiro; Tanaka, Noriho

2015-01-01

Transformation assays using cultured cells have been applied to the study of carcinogenesis. Although various cell systems exist, few cell types such as BALB/c 3T3 subclones and Syrian hamster embryo cells have been used to study chemically induced two-stage carcinogenesis. Bhas 42 cells were established as a clone by the transfection with the v-Ha-ras gene into mouse BALB/c 3T3 A31-1-1 cells and their subsequent selection based on their sensitivity to 12-O-tetradecanoylphorbol-13-acetate. Using Bhas 42 cells, transformed foci were induced by the treatment with nongenotoxic carcinogens, most of which act as tumor promoters. Therefore, Bhas 42 cells were considered to be a model of initiated cells. Subsequently, not only nongenotoxic carcinogens but also genotoxic carcinogens, most of which act as tumor initiators, were found to induce transformed foci by the modification of the protocol. Furthermore, transformation of Bhas 42 cells was induced by the transfection with genes of oncogenic potential. We interpret this high sensitivity of Bhas 42 cells to various types of carcinogenic stimuli to be related to the multistage model of carcinogenesis, as the transfection of v-Ha-ras gene further advances the parental BALB/c 3T3 A31-1-1 cells toward higher transforming potential. Thus, we propose that Bhas 42 cells are a novel and sensitive cell line for the analysis of carcinogenesis and can be used for the detection of not only carcinogenic substances but also gene alterations related to oncogenesis. This review will address characteristics of Bhas 42 cells, the transformation assay protocol, validation studies, and the various chemicals tested in this assay.

Measuring multi-configurational character by orbital entanglement

NASA Astrophysics Data System (ADS)

Stein, Christopher J.; Reiher, Markus

2017-09-01

One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the multi-configurational character for various types of wave functions in order to assist this crucial decision. Here, we present a new orbital-entanglement-based multi-configurational diagnostic termed Zs(1). The correspondence of orbital entanglement and static (or non-dynamic) electron correlation permits the definition of such a diagnostic. We chose our diagnostic to meet important requirements such as well-defined limits for pure single-configurational and multi-configurational wave functions. The Zs(1) diagnostic can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalisation group wave function as in our recently presented automated active orbital selection protocol. Its robustness and the fact that it can be evaluated at low cost make this diagnostic a practical tool for routine applications.

15 CFR 744.21 - Restrictions on certain military end-uses in the People's Republic of China (PRC).

Code of Federal Regulations, 2013 CFR

2013-01-01

... production, such as: design, design research, design analyses, design concepts, assembly and testing of prototypes, pilot production schemes, design data, process of transforming design data into a product, configuration design, integration design, layouts; and “production” means all production stages, such as...

15 CFR 744.21 - Restrictions on certain military end-uses in the People's Republic of China (PRC).

Code of Federal Regulations, 2012 CFR

2012-01-01

... production, such as: design, design research, design analyses, design concepts, assembly and testing of prototypes, pilot production schemes, design data, process of transforming design data into a product, configuration design, integration design, layouts; and “production” means all production stages, such as...

Wide-bandwidth high-resolution search for extraterrestrial intelligence

NASA Technical Reports Server (NTRS)

Horowitz, Paul

1992-01-01

This interim report summarizes the research accomplished during the initial 6-month period of the grant. Activities associated with antenna configurations, the channelizing downconverter, the fast Fourier transform array, the DSP (digital signal processing) array, and the backend and UNIX workstation are discussed. Publications submitted during the reporting period are listed.

Development of Map Construction Skills in Childhood

ERIC Educational Resources Information Center

Hirsch, Pamela L.; Sandberg, Elisabeth Hollister

2013-01-01

Two studies examined children's map construction skills when drawing demands were removed from the task and scenes were highly simplified. Study 1 compared the performance of first graders and third graders on their ability to preserve configuration during transformation of pictured arrays from eye-level to aerial views. For children with…

Optically Reconfigurable Chiral Microspheres of Self-Organized Helical Superstructures with Handedness Inversion.

PubMed

Wang, Ling; Chen, Dong; Gutierrez-Cuevas, Karla G; Bisoyi, Hari Krishna; Fan, Jing; Zola, Rafael S; Li, Guoqiang; Urbas, Augustine M; Bunning, Timothy J; Weitz, David A; Li, Quan

2017-01-01

Optically reconfigurable monodisperse chiral microspheres of self-organized helical superstructures with dynamic chirality were fabricated via a capillary-based microfluidic technique. Light-driven handedness-invertible transformations between different configurations of microspheres were vividly observed and optically tunable RGB photonic cross-communications among the microspheres were demonstrated.

Creating Transformative Spaces in Education: Facing Humanity, Facing Violence

ERIC Educational Resources Information Center

Todd, Sharon

2015-01-01

This paper considers the difficulties that accompany projects in education variously configured around a multicultural or intercultural label, particularly when they are built upon, for example, idealised conceptions of humanity, notions of the common good and dialogue, or ideas of recognition. My premise here is that, while such idealisations may…

High Energy 2-Micron Laser Developments

NASA Technical Reports Server (NTRS)

Yu, Jirong; Trieu, Bo C.; Petros, Mulugeta; Bai, Yingxin; Petzar, Paul J.; Koch, Grady J.; Singh, Upendra N.; Kavaya, Michael J.

2007-01-01

A master oscillator power amplifier, high energy Q-switched 2-micron laser system has been recently demonstrated. The laser and amplifiers are all designed in side-pumped rod configuration, pumped by back-cooled conductive packaged GaAlAs diode laser arrays. This 2-micron laser system provides nearly transform limited beam quality.

Demonstration of an electrochemical liquid cell for operando transmission electron microscopy observation of the lithiation/delithiation behavior of Si nanowire battery anodes.

PubMed

Gu, Meng; Parent, Lucas R; Mehdi, B Layla; Unocic, Raymond R; McDowell, Matthew T; Sacci, Robert L; Xu, Wu; Connell, Justin Grant; Xu, Pinghong; Abellan, Patricia; Chen, Xilin; Zhang, Yaohui; Perea, Daniel E; Evans, James E; Lauhon, Lincoln J; Zhang, Ji-Guang; Liu, Jun; Browning, Nigel D; Cui, Yi; Arslan, Ilke; Wang, Chong-Min

2013-01-01

Over the past few years, in situ transmission electron microscopy (TEM) studies of lithium ion batteries using an open-cell configuration have helped us to gain fundamental insights into the structural and chemical evolution of the electrode materials in real time. In the standard open-cell configuration, the electrolyte is either solid lithium oxide or an ionic liquid, which is point-contacted with the electrode. This cell design is inherently different from a real battery, where liquid electrolyte forms conformal contact with electrode materials. The knowledge learnt from open cells can deviate significantly from the real battery, calling for operando TEM technique with conformal liquid electrolyte contact. In this paper, we developed an operando TEM electrochemical liquid cell to meet this need, providing the configuration of a real battery and in a relevant liquid electrolyte. To demonstrate this novel technique, we studied the lithiation/delithiation behavior of single Si nanowires. Some of lithiation/delithation behaviors of Si obtained using the liquid cell are consistent with the results from the open-cell studies. However, we also discovered new insights different from the open cell configuration-the dynamics of the electrolyte and, potentially, a future quantitative characterization of the solid electrolyte interphase layer formation and structural and chemical evolution.

Differential InP HEMT MMIC Amplifiers Embedded in Waveguides

NASA Technical Reports Server (NTRS)

Kangaslahti, Pekka; Schlecht, Erich; Samoska, Lorene

2009-01-01

Monolithic microwave integrated-circuit (MMIC) amplifiers of a type now being developed for operation at frequencies of hundreds of gigahertz contain InP high-electron-mobility transistors (HEMTs) in a differential configuration. The differential configuration makes it possible to obtain gains greater than those of amplifiers having the single-ended configuration. To reduce losses associated with packaging, the MMIC chips are designed integrally with, and embedded in, waveguide packages, with the additional benefit that the packages are compact enough to fit into phased transmitting and/or receiving antenna arrays. Differential configurations (which are inherently balanced) have been used to extend the upper limits of operating frequencies of complementary metal oxide/semiconductor (CMOS) amplifiers to the microwave range but, until now, have not been applied in millimeter- wave amplifier circuits. Baluns have traditionally been used to transform from single-ended to balanced configurations, but baluns tend to be lossy. Instead of baluns, finlines are used to effect this transformation in the present line of development. Finlines have been used extensively to drive millimeter- wave mixers in balanced configurations. In the present extension of the finline balancing concept, finline transitions are integrated onto the affected MMICs (see figure). The differential configuration creates a virtual ground within each pair of InP HEMT gate fingers, eliminating the need for inductive vias to ground. Elimination of these vias greatly reduces parasitic components of current and the associated losses within an amplifier, thereby enabling more nearly complete utilization of the full performance of each transistor. The differential configuration offers the additional benefit of multiplying (relative to the single-ended configuration) the input and output impedances of each transistor by a factor of four, so that it is possible to use large transistors that would otherwise have prohibitively low impedances. Yet another advantage afforded by the virtual ground of the differential configuration is elimination of the need for a ground plane and, hence, elimination of the need for back-side metallization of the MMIC chip. In turn, elimination of the back-side metallization simplifies fabrication, reduces parasitic capacitances, and enables mounting of the MMIC in the electric-field plane ("E-plane") of a waveguide. E-plane mounting is consistent with (and essential for the utility of) the finline configuration, in which transmission lines lie on a dielectric sheet in the middle of a broad side of the waveguide. E-plane mounting offers a combination of low loss and ease of assembly because no millimeter-wave wire bonds or transition substrates are required. Moreover, because there is no ground plane behind the MMIC, the impedance for the detrimental even (single-ended) mode is high, suppressing coupling to that mode. Still another advantage of E-plane mounting is that the fundamental waveguide mode is inherently differential, eliminating the need for a balun to excite the differential mode.

A collaboration of labs: The Institute for Atom-Efficient Chemical Transformations (IACT)

ScienceCinema

Lobo, Rodrigo; Marshall, Chris; Cheng, Lei; Stair, Peter; Wu, Tianpan; Ray, Natalie; O'Neil, Brandon; Dietrich, Paul

2018-06-08

The Institute for Atom-Efficient Chemical Transformations (IACT) is an Energy Frontier Research Center funded by the U.S. Department of Energy. IACT focuses on advancing the science of catalysis to improve the efficiency of producing fuels from biomass and coal. IACT is a collaborative effort that brings together a diverse team of scientists from Argonne National Laboratory, Brookhaven National Laboratory, Northwestern University, Purdue University and the University of Wisconsin. For more information, visit www.iact.anl.gov

Study of thermomechanical treatment on mechanical-induced phase transformation of NiTi and TiNiCu wires.

PubMed

Seyyed Aghamiri, S M; Nili Ahmadabadi, M; Shahmir, H; Naghdi, F; Raygan, Sh

2013-05-01

The nickel-titanium shape memory alloys have been used in orthodontic application due to their unique properties like superelasticity and biocompatibility. The phase transformation behavior of these alloys can be changed by alloying elements and thermomechanical processing conditions. In this study, two types of NiTi and TiNiCu wires of 0.4mm diameter were produced via thermomechanical treatments with final step of 20% cold drawing followed by annealing at different temperatures of 300 and 400 °C for varying times of 10, 30 and 60 min. The processed wires were characterized by oral cavity configuration three point bending (OCTPB) test at 37 °C to specify the mechanical transformation features. Also, differential scanning calorimetry (DSC) was used to analyze the thermal transformation temperatures of selected wires. The results showed the thermomechanical treatment at 300 °C for 30 min was the suitable process in terms of superelasticity and transformation temperatures for orthodontic application. Copyright © 2013 Elsevier Ltd. All rights reserved.

How Are Bodies Special? Effects Of Body Features On Spatial Reasoning

PubMed Central

Yu, Alfred B.; Zacks, Jeffrey M.

2015-01-01

Embodied views of cognition argue that cognitive processes are influenced by bodily experience. This implies that when people make spatial judgments about human bodies, they bring to bear embodied knowledge that affects spatial reasoning performance. Here, we examined the specific contribution to spatial reasoning of visual features associated with the human body. We used two different tasks to elicit distinct visuospatial transformations: object-based transformations, as elicited in typical mental rotation tasks, and perspective transformations, used in tasks in which people deliberately adopt the egocentric perspective of another person. Body features facilitated performance in both tasks. This result suggests that observers are particularly sensitive to the presence of a human head and body, and that these features allow observers to quickly recognize and encode the spatial configuration of a figure. Contrary to prior reports, this facilitation was not related to the transformation component of task performance. These results suggest that body features facilitate task components other than spatial transformation, including the encoding of stimulus orientation. PMID:26252072

Method and apparatus for configuration control of redundant robots

NASA Technical Reports Server (NTRS)

Seraji, Homayoun (Inventor)

1991-01-01

A method and apparatus to control a robot or manipulator configuration over the entire motion based on augmentation of the manipulator forward kinematics is disclosed. A set of kinematic functions is defined in Cartesian or joint space to reflect the desirable configuration that will be achieved in addition to the specified end-effector motion. The user-defined kinematic functions and the end-effector Cartesian coordinates are combined to form a set of task-related configuration variables as generalized coordinates for the manipulator. A task-based adaptive scheme is then utilized to directly control the configuration variables so as to achieve tracking of some desired reference trajectories throughout the robot motion. This accomplishes the basic task of desired end-effector motion, while utilizing the redundancy to achieve any additional task through the desired time variation of the kinematic functions. The present invention can also be used for optimization of any kinematic objective function, or for satisfaction of a set of kinematic inequality constraints, as in an obstacle avoidance problem. In contrast to pseudoinverse-based methods, the configuration control scheme ensures cyclic motion of the manipulator, which is an essential requirement for repetitive operations. The control law is simple and computationally very fast, and does not require either the complex manipulator dynamic model or the complicated inverse kinematic transformation. The configuration control scheme can alternatively be implemented in joint space.

Reconstruction of phase maps from the configuration of phase singularities in two-dimensional manifolds.

PubMed

Herlin, Antoine; Jacquemet, Vincent

2012-05-01

Phase singularity analysis provides a quantitative description of spiral wave patterns observed in chemical or biological excitable media. The configuration of phase singularities (locations and directions of rotation) is easily derived from phase maps in two-dimensional manifolds. The question arises whether one can construct a phase map with a given configuration of phase singularities. The existence of such a phase map is guaranteed provided that the phase singularity configuration satisfies a certain constraint associated with the topology of the supporting medium. This paper presents a constructive mathematical approach to numerically solve this problem in the plane and on the sphere as well as in more general geometries relevant to atrial anatomy including holes and a septal wall. This tool can notably be used to create initial conditions with a controllable spiral wave configuration for cardiac propagation models and thus help in the design of computer experiments in atrial electrophysiology.

BIOSURFACES: A NONSCALE OVERVIEW

EPA Science Inventory

Biosurfaces: A Nanoscale Overview.
Environmental surfaces (mineral, organic, biological, and composite) determine the physicochemical and biological properties of soils and control the chemical reactivity, fate, transport and transformation of nutrients and chemical contaminan...

NON-TRADITIONAL 'GREENER' ALTERNATIVES TO CHEMICAL TRANSFORMATIONS

EPA Science Inventory

Synthetic organic transformations performed under non-traditional conditions are becoming popular primarily to circumvent the growing environmental concerns. A solvent-free approach that involves microwave (MW) exposure of neat reactants (undiluted) catalyzed by the surfaces of l...

10 CFR 73.2 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-01-01

... (including verification of identity based on fingerprinting), employment history, education, and personal..., training, or education to effectively utilize the specific Safeguards Information in the proceeding. Where... performing active operations on material such as chemical transformation, physical transformation, or transit...

The effect of velocity slip and multiple convective boundary conditions in a Darcian porous media with microorganism past a vertical stretching/shrinking sheet

NASA Astrophysics Data System (ADS)

Latiff, Nur Amalina Abdul; Yahya, Elisa; Ismail, Ahmad Izani Md.; Amirsom, Ardiana; Basir, Faisal

2017-08-01

An analysis is carried out to study the steady mixed convective boundary layer flow of a nanofluid in a Darcian porous media with microorganisms past a vertical stretching/shrinking sheet. Heat generation/absorption and chemical reaction effects are incorporated in the model. The partial differential equations are transformed into a system of ordinary differential equations by using similarity transformations generated by scaling group transformations. The transformed equations with boundary conditions are solved numerically. The effects of controlling parameters such as velocity slip, Darcy number, heat generation/absorption and chemical reaction on the skin friction factor, heat transfer, mass transfer and microorganism transfer are shown and discuss through graphs. Comparison of numerical solutions in the present study with the previous existing results in literature are made and comparison results are in very good agreement.

Evaluating work and training within an intercommunicating process of change: reflections drawn from a case study on a chemicals industrial company in Portugal.

PubMed

Vasconcelos, Ricardo; Silva, Daniel; Pinto, Ricardo; Duarte, Sérgio

2012-01-01

The new challenges in the field of Health and Safety at Work require the implementation of more comprehensive and participatory interventions, in order to have a real impact on the working conditions. Matriosca Model has sought over the years to involve workers in the construction of new working conditions, promoting transformation through training and recreating training from the transformation. This article seeks to present some of the results of the implementation of the Matriosca Model on a chemicals industrial company regarding the many changes that it promoted, how these changes have evolved through time, how the dimensions of training and transformation interact and what the participants' perception of the intervention was. The conclusions drawn allow a richer evaluation of the process, which can enhance the intercommunicating nature between training and transformation, and what impact this has on the actual work.

Removal of organics and degradation products from industrial wastewater by a membrane bioreactor integrated with ozone or UV/H₂O₂ treatment.

PubMed

Laera, G; Cassano, D; Lopez, A; Pinto, A; Pollice, A; Ricco, G; Mascolo, G

2012-01-17

The treatment of a pharmaceutical wastewater resulting from the production of an antibacterial drug (nalidixic acid) was investigated employing a membrane bioreactor (MBR) integrated with either ozonation or UV/H(2)O(2) process. This was achieved by placing chemical oxidation in the recirculation stream of the MBR. A conventional configuration with chemical oxidation as polishing for the MBR effluent was also tested as a reference. The synergistic effect of MBR when integrated with chemical oxidation was assessed by monitoring (i) the main wastewater characteristics, (ii) the concentration of nalidixic acid, (iii) the 48 organics identified in the raw wastewater and (iv) the 55 degradation products identified during wastewater treatment. Results showed that MBR integration with ozonation or UV/H(2)O(2) did not cause relevant drawbacks to both biological and filtration processes, with COD removal rates in the range 85-95%. Nalidixic acid passed undegraded through the MBR and was completely removed in the chemical oxidation step. Although the polishing configuration appeared to give better performances than the integrated system in removing 15 out of 48 secondary organics while similar removals were obtained for 19 other compounds. The benefit of the integrated system was however evident for the removal of the degradation products. Indeed, the integrated system allowed higher removals for 34 out of 55 degradation products while for only 4 compounds the polishing configuration gave better performance. Overall, results showed the effectiveness of the integrated treatment with both ozone and UV/H(2)O(2).

Interaction between benzenedithiolate and gold: Classical force field for chemical bonding

NASA Astrophysics Data System (ADS)

Leng, Yongsheng; Krstić, Predrag S.; Wells, Jack C.; Cummings, Peter T.; Dean, David J.

2005-06-01

We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as ˜100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.

Interaction between benzenedithiolate and gold: classical force field for chemical bonding.

PubMed

Leng, Yongsheng; Krstić, Predrag S; Wells, Jack C; Cummings, Peter T; Dean, David J

2005-06-22

We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as approximately 100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.

Magnetic materials selection for static inverter and converter transformers

NASA Technical Reports Server (NTRS)

Mclyman, W. T.

1973-01-01

A program to study magnetic materials is described for use in spacecraft transformers used in static inverters, converters, and transformer-rectifier supplies. Different magnetic alloys best suited for high-frequency and high-efficiency applications were comparatively investigated together with an investigation of each alloy's inherent characteristics. The materials evaluated were the magnetic alloys: (1) 50% Ni, 50% Fe; (2) 79% Ni, 17% Fe, 4% Mo; (3) 48% Ni, 52% Fe; (4) 78% Ni, 17% Fe, 5% Mo; and (5) 3% Si, 97% Fe. Investigations led to the design of a transformer with a very low residual flux. Tests were performed to determine the dc and ac magnetic properties at 2400 Hz using square-wave excitation. These tests were performed on uncut cores, which were then cut for comparison of the gapped and ungapped magnetic properties. When the data of many transformers in many configurations were compiled the optimum transformer was found to be that with the lowest residual flux and a small amount of air gap in the magnetic material. The data obtained from these tests are described, and the potential uses for the materials are discussed.

Amphibian Metamorphosis: A Sensitive Life Stage to Chemical and Non-chemical Stressors

EPA Science Inventory

Amphibian metamorphosis is a dynamic period of post-embryonic development which transforms the larval anuran into the juvenile. The body structure is remodeled through a variety of processes which may be perturbed by exposure to chemicals as well as other environmental stressors....

Design of the Hybrid Wing Body with Nacelle: N3-X Propulsion-Airframe Configuration

NASA Technical Reports Server (NTRS)

Kim, Hyoungjin; Harding, David; Gronstal, David T.; Liou, May-Fun; Liou, Meng-Sing

2016-01-01

The Hybrid Wing Body (HWB) aircraft is of great interest for future transport concepts due to itspromises of reduced aircraft noise, nitrous-oxide emissions, and fuel consumption. A design parameterizationmethod for HWB configurations with mail slot nacelle has been developed for a fast exploration of designspace in conceptual and preliminary design phases of a HWB configuration. A HWB planform model byLaughlin [11] was implemented, and the Class Shape Transformation (CST) airfoil generation method byKulfan [10] was utilized to construct the needed geometry for computational high fidelity aerodynamicsimulations. Geometric constraints for the parameterization such as internal cabin and cargo hold layoutswere imposed on the geometry generation. A CFD simulation was performed for a HWB configurationgenerated by the current geometric modeler, clearly showing a significant effect of the installed nacelle on theflowfield.

Generating a heated fluid using an electromagnetic radiation-absorbing complex

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

Halas, Nancy J.; Nordlander, Peter; Neumann, Oara

A vessel including a concentrator configured to concentrate electromagnetic (EM) radiation received from an EM radiation source and a complex configured to absorb EM radiation to generate heat. The vessel is configured to receive a cool fluid from the cool fluid source, concentrate the EM radiation using the concentrator, apply the EM radiation to the complex, and transform, using the heat generated by the complex, the cool fluid to the heated fluid. The complex is at least one of consisting of copper nanoparticles, copper oxide nanoparticles, nanoshells, nanorods, carbon moieties, encapsulated nanoshells, encapsulated nanoparticles, and branched nanostructures. Further, the EMmore » radiation is at least one of EM radiation in an ultraviolet region of an electromagnetic spectrum, in a visible region of the electromagnetic spectrum, and in an infrared region of the electromagnetic spectrum.« less

Low-thrust chemical propulsion system propellant expulsion and thermal conditioning study. Executive summary

NASA Technical Reports Server (NTRS)

Merino, F.; Wakabayashi, I.; Pleasant, R. L.; Hill, M.

1982-01-01

Preferred techniques for providing abort pressurization and engine feed system net positive suction pressure (NPSP) for low thrust chemical propulsion systems (LTPS) were determined. A representative LTPS vehicle configuration is presented. Analysis tasks include: propellant heating analysis; pressurant requirements for abort propellant dump; and comparative analysis of pressurization techniques and thermal subcoolers.

[Comparative evaluation of health hazards associated with industrial chemicals and their derivates forming during water chlorination].

PubMed

Zholdakova, Z I; Poliakova, E E; Lebedev, A T

2006-01-01

Many industrial chemicals found in waste waters are able to form organochlorine by-products during water disinfection. The transformation of seven model compounds, cyclohexene, n-butanol, diphenylmethane, acetophenone, aniline, 1-methylnaphthalene, and phenylxylylethane during a reaction with active chlorine was studied. Aqueous chlorine and sodium hypochlorite were used as chlorinating agents. The products of the reaction were analyzed by means of chromatomass-spectrometry. A schematic model of diphenylmethane transformation was proposed. Comparative evaluation of hazards associated with the model chemicals and their derivates confirmed that chlorination products can be more toxic and dangerous than the initial compounds, and may possess mutagenic and cancerigenic properties.

Increased concentration of an apparently identical cellular protein in cells transformed by either Abelson murine leukemia virus or other transforming agents.

PubMed

Rotter, V; Boss, M A; Baltimore, D

1981-04-01

Abelson murine leukemia virus (A-MuLV)-transformed cells, simian virus 40 (SV40)-transformed cells, and chemically transformed cells all have increased levels of a 50,000-molecular-weight host cell protein. The protein was detected with sera raised to the A-MuLV-transformed and chemically transformed cells and was tightly bound to T-antigen in extracts of SV40-transformed cells. Partial protease digests showed that the proteins from all three sources were indistinguishable. The three proteins were phosphorylated in cells, and the linkage of phosphate to the A-MuLV-associated P50 was to a serine residue. By immunofluorescence methods, P50-related protein was found on the surface of both normal lymphoid cells and A-MuLV-transformed lymphoid cells, but cell fractionation showed that the majority of P50 was free in the cytoplasm of the transformed cells. Immunofluorescence also showed that P50 was found in granules in the cytoplasm of both untransformed and SV40-transformed fibroblasts. Other cells gave indistinct patterns. Cocapping experiments showed that the A-MuLV-specified P120 protein is weakly associated with the surface P50-related protein of lymphoid cells, but no association of P120 and P50 could be demonstrated by immunoprecipitation methods. Although a monoclonal antiserum to P50 was used in many of these studies, the identity of the bulk P50 protein with the molecules that are reactive at the cell surface requires further study.

Chemical transformation of iodate(IO3-) and nitrite(NO2-) in frozen solution and its environmental implications.

NASA Astrophysics Data System (ADS)

Kim, Kitae

2017-04-01

Ice is ubiquitous on earth and involved in various chemical reactions in the environment. Most chemical reactions are slowed down when temperature decreases according to Arrhenius equation. However, several chemical processes can be enhanced in frozen state. Reactive halogen species play important roles in the global environment. In particular, the presence of gaseous halogens in the polar and marine boundary layers is of great interest because these highly reactive species can affect ozone and mercury depletion events, oxidizing capacity, and DMS(dimethylsulfide) oxidation to form cloud-condensation nuclei. Among halogen compounds, the sources and emission mechanisms of inorganic iodine species in the polar region remain unclear. Iodide(I-) and iodate(IO3-) are the most dominant iodine species in nature and their chemical transformation or I-/IO3- ratio in frozen state remains poorly understood. Recent study shows that the production of active iodine compounds from frozen iodate salts during photochemical reaction. In previous study, nitrite(NO2-) oxidation to nitrate(NO3-), which is very slow reaction in aqueous solution, was significantly (105 times) accelerated in frozen state. The enhanced proton and oxygen concentration within ice grain boundaries are suspected that the enhanced oxidation of nitrite by freezing. Here we investigate chemical transformation of iodate/nitrite mixture in ice. The results show that the chemical reaction between iodate and nitrite in ice can potentially provide a new pathway for the source of reactive iodine species to the polar atmosphere. The detailed experimental conditions and mechanism will be discussed in the presentation.

Chemical fingerprinting of Arabidopsis using Fourier transform infrared (FT-IR) spectroscopic approaches.

PubMed

Gorzsás, András; Sundberg, Björn

2014-01-01

Fourier transform infrared (FT-IR) spectroscopy is a fast, sensitive, inexpensive, and nondestructive technique for chemical profiling of plant materials. In this chapter we discuss the instrumental setup, the basic principles of analysis, and the possibilities for and limitations of obtaining qualitative and semiquantitative information by FT-IR spectroscopy. We provide detailed protocols for four fully customizable techniques: (1) Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS): a sensitive and high-throughput technique for powders; (2) attenuated total reflectance (ATR) spectroscopy: a technique that requires no sample preparation and can be used for solid samples as well as for cell cultures; (3) microspectroscopy using a single element (SE) detector: a technique used for analyzing sections at low spatial resolution; and (4) microspectroscopy using a focal plane array (FPA) detector: a technique for rapid chemical profiling of plant sections at cellular resolution. Sample preparation, measurement, and data analysis steps are listed for each of the techniques to help the user collect the best quality spectra and prepare them for subsequent multivariate analysis.

Thermal transformation of bioactive caffeic acid on fumed silica seen by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry and quantum chemical methods.

PubMed

Kulik, Tetiana V; Lipkovska, Natalia O; Barvinchenko, Valentyna M; Palyanytsya, Borys B; Kazakova, Olga A; Dudik, Olesia O; Menyhárd, Alfréd; László, Krisztina

2016-05-15

Thermochemical studies of hydroxycinnamic acid derivatives and their surface complexes are important for the pharmaceutical industry, medicine and for the development of technologies of heterogeneous biomass pyrolysis. In this study, structural and thermal transformations of caffeic acid complexes on silica surfaces were studied by UV-Vis spectroscopy, thermogravimetric analysis, temperature programmed desorption mass spectrometry (TPD MS) and quantum chemical methods. Two types of caffeic acid surface complexes are found to form through phenolic or carboxyl groups. The kinetic parameters of the chemical reactions of caffeic acid on silica surface are calculated. The mechanisms of thermal transformations of the caffeic chemisorbed surface complexes are proposed. Thermal decomposition of caffeic acid complex chemisorbed through grafted ester group proceeds via three parallel reactions, producing ketene, vinyl and acetylene derivatives of 1,2-dihydroxybenzene. Immobilization of phenolic acids on the silica surface improves greatly their thermal stability. Copyright © 2016 Elsevier Inc. All rights reserved.

One-Pot Conversion of Carbohydrates into Furan Derivatives via Furfural and 5-Hydroxylmethylfurfural as Intermediates.

PubMed

Liu, Bing; Zhang, Zehui

2016-08-23

Recently, there has been growing interest in the transformation of renewable biomass into value-added fuels and chemicals. The catalytic conversion of naturally abundant carbohydrates can generate two-important furan chemicals: 5-hydroxymethylfurfural (HMF) from C6 carbohydrates and furfural from C5 carbohydrates. Both HMF and furfural have received great interest as precursors in the synthesis of commodity chemicals and liquid fuels. In recent years, a trend has emerged to integrate sequential catalytic processes involving multistep reactions for the direct one-pot transformation of carbohydrates into the aimed fuels and chemicals. One-pot reactions have remarkably unique and environmentally friendly benefits, including the fact that isolation and purification of intermediate compounds can be avoided. Herein, the present article aims to review recent advances in the one-pot conversion of carbohydrates into furan derivatives via furfural and HMF as intermediates. Special attention will be paid to the catalytic systems, mechanistic insight, reaction pathways, and catalyst stability. It is expected that this review will guide researchers to develop effective catalytic systems for the one-pot transformation of carbohydrates into furan derivatives. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Applying chemical engineering concepts to non-thermal plasma reactors

NASA Astrophysics Data System (ADS)

Pedro AFFONSO, NOBREGA; Alain, GAUNAND; Vandad, ROHANI; François, CAUNEAU; Laurent, FULCHERI

2018-06-01

Process scale-up remains a considerable challenge for environmental applications of non-thermal plasmas. Undersanding the impact of reactor hydrodynamics in the performance of the process is a key step to overcome this challenge. In this work, we apply chemical engineering concepts to analyse the impact that different non-thermal plasma reactor configurations and regimes, such as laminar or plug flow, may have on the reactor performance. We do this in the particular context of the removal of pollutants by non-thermal plasmas, for which a simplified model is available. We generalise this model to different reactor configurations and, under certain hypotheses, we show that a reactor in the laminar regime may have a behaviour significantly different from one in the plug flow regime, often assumed in the non-thermal plasma literature. On the other hand, we show that a packed-bed reactor behaves very similarly to one in the plug flow regime. Beyond those results, the reader will find in this work a quick introduction to chemical reaction engineering concepts.

GREENER SYNTHETIC TRANSFORMATIONS USING MICROWAVES

EPA Science Inventory

Microwave irradiation has been used for a variety of organic transformations wherein chemical reactions are expedited because of selective adsorption of microwave (MW) energy by polar molecules, non-polar molecules being inert to the MW dielectric loss. The MW application under s...

ENVIRONMENTALLY FRIENDLIER ALTERNATIVES TO CHEMICAL TRANSFORMATIONS USING NON-TRADITIONAL APPROACHES

EPA Science Inventory

Environmentally Friendlier Synthetic Alternatives
Using Non-traditional Approaches

Rajender S. Varma

Synthetic organic transformations performed under non-traditional conditions are becoming popular primarily to circumvent the growing environmental concerns. A so...

An integrated spectroscopic and wet chemical approach to investigate grass litter decomposition chemistry

USDA-ARS?s Scientific Manuscript database

Litter decomposition is a key process for soil organic matter formation and terrestrial biogeochemistry. Yet we still lack complete understanding of the chemical transformations which occur in the litter residue as it decomposes. A number of methods such as bulk nutrient concentrations, chemical fra...

In Vitro Screening of Environmental Chemicals for Targeted Testing Prioritization: The ToxCast Project

EPA Science Inventory

Chemical toxicity testing is being transformed by advances in biology and computer modeling, concerns over animal use, and the thousands of environmental chemicals lacking toxicity data. The U.S. Environmental Protection Agency’s ToxCast program aims to address these concerns by ...

Kinetic Monte Carlo Method for Rule-based Modeling of Biochemical Networks

PubMed Central

Yang, Jin; Monine, Michael I.; Faeder, James R.; Hlavacek, William S.

2009-01-01

We present a kinetic Monte Carlo method for simulating chemical transformations specified by reaction rules, which can be viewed as generators of chemical reactions, or equivalently, definitions of reaction classes. A rule identifies the molecular components involved in a transformation, how these components change, conditions that affect whether a transformation occurs, and a rate law. The computational cost of the method, unlike conventional simulation approaches, is independent of the number of possible reactions, which need not be specified in advance or explicitly generated in a simulation. To demonstrate the method, we apply it to study the kinetics of multivalent ligand-receptor interactions. We expect the method will be useful for studying cellular signaling systems and other physical systems involving aggregation phenomena. PMID:18851068

Fourier transform infrared microspectroscopy for the analysis of the biochemical composition of C. elegans worms.

PubMed

Sheng, Ming; Gorzsás, András; Tuck, Simon

2016-01-01

Changes in intermediary metabolism have profound effects on many aspects of C. elegans biology including growth, development and behavior. However, many traditional biochemical techniques for analyzing chemical composition require relatively large amounts of starting material precluding the analysis of mutants that cannot be grown in large amounts as homozygotes. Here we describe a technique for detecting changes in the chemical compositions of C. elegans worms by Fourier transform infrared microspectroscopy. We demonstrate that the technique can be used to detect changes in the relative levels of carbohydrates, proteins and lipids in one and the same worm. We suggest that Fourier transform infrared microspectroscopy represents a useful addition to the arsenal of techniques for metabolic studies of C. elegans worms.

Evaluation of optimal configuration of hybrid Life Support System for Space.

PubMed

Bartsev, S I; Mezhevikin, V V; Okhonin, V A

2000-01-01

Any comprehensive evaluation of Life Support Systems (LSS) for space applications has to be conducted taking into account not only mass of LSS components but also all relevant equipment and storage: spare parts, additional mass of space ship walls, power supply and heat rejection systems. In this paper different combinations of hybrid LSS (HLSS) components were evaluated. Three variants of power supply were under consideration--solar arrays, direct solar light transmission to plants, and nuclear power. The software based on simplex approach was used for optimizing LSS configuration with respect to its mass. It was shown that there are several LSS configuration, which are optimal for different time intervals. Optimal configurations of physical-chemical (P/C), biological and hybrid LSS for three types of power supply are presented.

Identification of Sialic Acid Linkages on Intact Glycopeptides via Differential Chemical Modification Using IntactGIG-HILIC

NASA Astrophysics Data System (ADS)

Yang, Shuang; Wu, Wells W.; Shen, Rong-Fong; Bern, Marshall; Cipollo, John

2018-04-01

Mass spectrometric analysis of intact glycopeptides can reveal detailed information about glycosite, glycan structural features, and their heterogeneity. Sialyl glycopeptides can be positively, negatively, or neutrally charged depending on pH of their buffer solution and ionization conditions. To detect sialoglycopeptides, a negative-ion mode mass spectrometry may be applied with a minimal loss of sialic acids, although the positively charged or neutral glycopeptides may be excluded. Alternatively, the sialyl glycopeptides can be identified using positive-ion mode analysis by doping a high concentration of sodium salts to the analytes. Although manipulation of unmodified sialoglycopeptides can be useful for analysis of samples, less than optimal ionization, facile loss of sialyl and unfavorable ionization of accompanying non-sialyl peptides make such strategies suboptimal. Currently available chemical derivatization methods, while stabilizing for sialic acid, mask sialic acid linkage configuration. Here, we report the development of a novel approach to neutralize sialic acids via sequentially chemical modification that also reveals their linkage configuration, often an important determinant in biological function. This method utilizes several components to facilitate glycopeptide identification. These include the following: solid phase derivatization, enhanced ionization of sialoglycopeptides, differentiation of sialic acid linkage, and enrichment of the modified glycopeptides by hydrophilic interaction liquid chromatography. This technology can be used as a tool for quantitative analysis of protein sialylation in diseases with determination of sialic acid linkage configuration. [Figure not available: see fulltext.

Computational study of configurational and vibrational contributions to the thermodynamics of substitutional alloys: The case of Ni3Al

NASA Astrophysics Data System (ADS)

Michelon, M. F.; Antonelli, A.

2010-03-01

We have developed a methodology to study the thermodynamics of order-disorder transformations in n -component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo simulations, in which configurational and vibrational degrees of freedom are simultaneously considered on an equal footing basis. Furthermore, with this methodology one can easily perform simulations in the canonical and in the isobaric-isothermal ensembles, which allow the investigation of the bulk volume effect. We have applied this methodology to calculate configurational and vibrational contributions to the entropy of the Ni3Al alloy as functions of temperature. The simulations show that when the volume of the system is kept constant, the vibrational entropy does not change upon transition while constant-pressure calculations indicate that the volume increase at the order-disorder transition causes a vibrational entropy increase of 0.08kB/atom . This is significant when compared to the configurational entropy increase of 0.27kB/atom . Our calculations also indicate that the inclusion of vibrations reduces in about 30% the order-disorder transition temperature determined solely considering the configurational degrees of freedom.

Comparison of Cartesian grid configurations for application of the finite-difference time-domain method to electromagnetic scattering by dielectric particles.

PubMed

Yang, Ping; Kattawar, George W; Liou, Kuo-Nan; Lu, Jun Q

2004-08-10

Two grid configurations can be employed to implement the finite-difference time-domain (FDTD) technique in a Cartesian system. One configuration defines the electric and magnetic field components at the cell edges and cell-face centers, respectively, whereas the other reverses these definitions. These two grid configurations differ in terms of implication on the electromagnetic boundary conditions if the scatterer in the FDTD computation is a dielectric particle. The permittivity has an abrupt transition at the cell interface if the dielectric properties of two adjacent cells are not identical. Similarly, the discontinuity of permittivity is also observed at the edges of neighboring cells that are different in terms of their dielectric constants. We present two FDTD schemes for light scattering by dielectric particles to overcome the above-mentioned discontinuity on the basis of the electromagnetic boundary conditions for the two Cartesian grid configurations. We also present an empirical approach to accelerate the convergence of the discrete Fourier transform to obtain the field values in the frequency domain. As a new application of the FDTD method, we investigate the scattering properties of multibranched bullet-rosette ice crystals at both visible and thermal infrared wavelengths.

Oximidine III, a new antitumor antibiotic against transformed cells from Pseudomonas sp. I. Taxonomy, fermentation, isolation, physico-chemical properties and biological activity.

PubMed

Hayakawa, Yoichi; Tomikawa, Taijiro; Shin-ya, Kazuo; Arao, Nakako; Nagai, Koji; Suzuki, Ken-ichi

2003-11-01

Our screening for antitumor antibiotics against transformed cells resulted in the isolation of a new active metabolite, oximidine III, from Pseudomonas sp. QN05727. This substance selectively inhibited the growth of rat 3Y1 fibroblasts transformed with various oncogenes. In ras- or src-transformed cells, oximidine III arrested the cell cycle at G1 phase and increased the expression of p21WAF1.

Modulating factors in the expression of radiation-induced oncogenic transformation.

PubMed Central

Hall, E J; Hei, T K

1990-01-01

Many assays for oncogenic transformation have been developed ranging from those in established rodent cell lines where morphological alteration is scored, to those in human cells growing in nude mice where tumor invasiveness is scored. In general, systems that are most quantitative are also the least relevant in terms of human carcinogenesis and human risk estimation. The development of cell culture systems has made it possible to assess at the cellular level the oncogenic potential of a variety of chemical, physical and viral agents. Cell culture systems afford the opportunity to identify factors and conditions that may prevent or enhance cellular transformation by radiation and chemicals. Permissive and protective factors in radiation-induced transformation include thyroid hormone and the tumor promoter TPA that increase the transformation incidence for a given dose of radiation, and retinoids, selenium, vitamin E, and 5-aminobenzamide that inhibit the expression of transformation. Densely ionizing alpha-particles, similar to those emitted by radon daughters, are highly effective in inducing transformations and appear to interact in a supra-additive fashion with asbestos fibers. The activation of a known dominant oncogene has not yet been demonstrated in radiation-induced oncogenic transformation. The most likely mechanism for radiation activation of an oncogene would be via the production of a chromosomal translocation. Radiation also efficiently induces deletions and may thus lead to the loss of a suppressor gene. Images FIGURE 4. PMID:2272310

| NREL

Science.gov Websites

heat transfer, mass transfer, and chemical reaction kinetics in order to analyze the performance and optimize the geometric configuration of a solar receiver used for high-temperature solar-thermal reaction

An improved ternary vector system for Agrobacterium-mediated rapid maize transformation.

PubMed

Anand, Ajith; Bass, Steven H; Wu, Emily; Wang, Ning; McBride, Kevin E; Annaluru, Narayana; Miller, Michael; Hua, Mo; Jones, Todd J

2018-05-01

A simple and versatile ternary vector system that utilizes improved accessory plasmids for rapid maize transformation is described. This system facilitates high-throughput vector construction and plant transformation. The super binary plasmid pSB1 is a mainstay of maize transformation. However, the large size of the base vector makes it challenging to clone, the process of co-integration is cumbersome and inefficient, and some Agrobacterium strains are known to give rise to spontaneous mutants resistant to tetracycline. These limitations present substantial barriers to high throughput vector construction. Here we describe a smaller, simpler and versatile ternary vector system for maize transformation that utilizes improved accessory plasmids requiring no co-integration step. In addition, the newly described accessory plasmids have restored virulence genes found to be defective in pSB1, as well as added virulence genes. Testing of different configurations of the accessory plasmids in combination with T-DNA binary vector as ternary vectors nearly doubles both the raw transformation frequency and the number of transformation events of usable quality in difficult-to-transform maize inbreds. The newly described ternary vectors enabled the development of a rapid maize transformation method for elite inbreds. This vector system facilitated screening different origins of replication on the accessory plasmid and T-DNA vector, and four combinations were identified that have high (86-103%) raw transformation frequency in an elite maize inbred.

Design of piezoelectric transformer for DC/DC converter with stochastic optimization method

NASA Astrophysics Data System (ADS)

Vasic, Dejan; Vido, Lionel

2016-04-01

Piezoelectric transformers were adopted in recent year due to their many inherent advantages such as safety, no EMI problem, low housing profile, and high power density, etc. The characteristics of the piezoelectric transformers are well known when the load impedance is a pure resistor. However, when piezoelectric transformers are used in AC/DC or DC/DC converters, there are non-linear electronic circuits connected before and after the transformer. Consequently, the output load is variable and due to the output capacitance of the transformer the optimal working point change. This paper starts from modeling a piezoelectric transformer connected to a full wave rectifier in order to discuss the design constraints and configuration of the transformer. The optimization method adopted here use the MOPSO algorithm (Multiple Objective Particle Swarm Optimization). We start with the formulation of the objective function and constraints; then the results give different sizes of the transformer and the characteristics. In other word, this method is looking for a best size of the transformer for optimal efficiency condition that is suitable for variable load. Furthermore, the size and the efficiency are found to be a trade-off. This paper proposes the completed design procedure to find the minimum size of PT in need. The completed design procedure is discussed by a given specification. The PT derived from the proposed design procedure can guarantee both good efficiency and enough range for load variation.

Giant magnetoresistance and anomalous transport in phosphorene-based multilayers with noncollinear magnetization

NASA Astrophysics Data System (ADS)

Zare, Moslem; Majidi, Leyla; Asgari, Reza

2017-03-01

We theoretically investigate the unusual features of the magnetotransport in a monolayer phosphorene ferromagnetic/normal/ferromagnetic (F/N/F) hybrid structure. We find that the charge conductance can feature a minimum at parallel (P) configuration and a maximum near the antiparallel (AP) configuration of magnetization in the F/N/F structure with n -doped F and p -doped N regions and also a finite conductance in the AP configuration with the N region of n -type doping. In particular, the proposed structure exhibits giant magnetoresistance, which can be tuned to unity. This perfect switching is found to show strong robustness with respect to increasing the contact length and tuning the chemical potential of the N region with a gate voltage. We also explore the oscillatory behavior of the charge conductance or magnetoresistance in terms of the size of the N region. We further demonstrate the penetration of the spin-transfer torque into the right F region and show that, unlike graphene structure, the spin-transfer torque is very sensitive to the chemical potential of the N region as well as the exchange field of the F region.

Interaction of silicene with amino acid analogues—from physical to chemical adsorption in gas and solvated phases

NASA Astrophysics Data System (ADS)

Jagvaral, Yesukhei; He, Haiying; Pandey, Ravindra

2018-01-01

Silicene is an emerging 2D material, and an understanding of its interaction with amino acids, the basic building blocks of protein, is of fundamental importance. In this paper, we investigate the nature of adsorption of amino-acid analogues on silicene employing density functional theory and an implicit solvation model. Amino acid analogues are defined as CH3-R molecules, where R is the functional group of the amino acid side chain. The calculated results find three distinct groups within the amino-acid analogues considered: (i) group I, which includes MeCH3 and MeSH, interacts with silicene via the van der Waals dispersive terms leading to physisorbed configurations; (ii) group II strongly interacts with silicene forming Si-O/N chemical bonds in the chemisorbed configurations; and (iii) group III, which consists of the phenyl group, interacts with silicene via π-π interactions leading to physisorbed configurations. The results show that the lateral chains of the amino acids intrinsically determine the interactions between protein and silicene at the interface under the given physiological conditions.

A Modular Multilevel Converter with Power Mismatch Control for Grid-Connected Photovoltaic Systems

DOE PAGES

Duman, Turgay; Marti, Shilpa; Moonem, M. A.; ...

2017-05-17

A modular multilevel power converter configuration for grid connected photovoltaic (PV) systems is proposed. The converter configuration replaces the conventional bulky line frequency transformer with several high frequency transformers, potentially reducing the balance of systems cost of PV systems. The front-end converter for each port is a neutral-point diode clamped (NPC) multi-level dc-dc dual-active bridge (ML-DAB) which allows maximum power point tracking (MPPT). The integrated high frequency transformer provides the galvanic isolation between the PV and grid side and also steps up the low dc voltage from PV source. Following the ML-DAB stage, in each port, is a NPC inverter.more » N number of NPC inverters’ outputs are cascaded to attain the per-phase line-to-neutral voltage to connect directly to the distribution grid (i.e., 13.8 kV). The cascaded NPC (CNPC) inverters have the inherent advantage of using lower rated devices, smaller filters and low total harmonic distortion required for PV grid interconnection. The proposed converter system is modular, scalable, and serviceable with zero downtime with lower foot print and lower overall cost. A novel voltage balance control at each module based on power mismatch among N-ports, have been presented and verified in simulation. Analysis and simulation results are presented for the N-port converter. The converter performance has also been verified on a hardware prototype.« less

A Modular Multilevel Converter with Power Mismatch Control for Grid-Connected Photovoltaic Systems

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

Duman, Turgay; Marti, Shilpa; Moonem, M. A.

A modular multilevel power converter configuration for grid connected photovoltaic (PV) systems is proposed. The converter configuration replaces the conventional bulky line frequency transformer with several high frequency transformers, potentially reducing the balance of systems cost of PV systems. The front-end converter for each port is a neutral-point diode clamped (NPC) multi-level dc-dc dual-active bridge (ML-DAB) which allows maximum power point tracking (MPPT). The integrated high frequency transformer provides the galvanic isolation between the PV and grid side and also steps up the low dc voltage from PV source. Following the ML-DAB stage, in each port, is a NPC inverter.more » N number of NPC inverters’ outputs are cascaded to attain the per-phase line-to-neutral voltage to connect directly to the distribution grid (i.e., 13.8 kV). The cascaded NPC (CNPC) inverters have the inherent advantage of using lower rated devices, smaller filters and low total harmonic distortion required for PV grid interconnection. The proposed converter system is modular, scalable, and serviceable with zero downtime with lower foot print and lower overall cost. A novel voltage balance control at each module based on power mismatch among N-ports, have been presented and verified in simulation. Analysis and simulation results are presented for the N-port converter. The converter performance has also been verified on a hardware prototype.« less

iCATSI: multi-pixel imaging differential spectroradiometer for standoff detection and quantification of chemical threats

NASA Astrophysics Data System (ADS)

Prel, Florent; Moreau, Louis; Lavoie, Hugo; Bouffard, François; Thériault, Jean-Marc; Vallieres, Christian; Roy, Claude; Dubé, Denis

2011-11-01

Homeland security and first responders are often faced with safety situations involving the identification of unknown volatile chemicals. Examples include industrial fires, chemical warfare, industrial leak, etc. The Improved Compact ATmospheric Sounding Interferometer (iCATSI) sensor has been developed to investigate the standoff detection and identification of toxic industrial chemicals (TICs), chemical warfare agents (CWA) and other chemicals. iCATSI is a combination of the CATSI instrument, a standoff differential FTIR optimised for the characterization of chemicals and the MR-i, the hyperspectral imaging spectroradiometer of ABB Bomem based on the proven MR spectroradiometers. The instrument is equipped with a dual-input telescope to perform optical background subtraction. The resulting signal is the difference between the spectral radiance entering each input port. With that method, the signal from the background is automatically removed from the signal of the target of interest. The iCATSI sensor is able to detect, spectrally resolve and identify 5 meters plumes up to 5 km range. The instrument is capable of sensing in the VLWIR (cut-off near 14 μm) to support research related to standoff chemical detection. In one of its configurations, iCATSI produces three 24 × 16 spectral images per second from 5.5 to 14 μm at a spectral resolution of 16 cm-1. In another configuration, iCATSI produces from two to four spectral images per second of 256 × 256 pixels from 8 to 13 μm with the same spectral resolution. Overview of the capabilities of the instrument and results from tests and field trials will be presented.

RMS massless arm dynamics capability in the SVDS. [equations of motion

NASA Technical Reports Server (NTRS)

Flanders, H. A.

1977-01-01

The equations of motion for the remote manipulator system, assuming that the masses and inertias of the arm can be neglected, are developed for implementation into the space vehicle dynamics simulation (SVDS) program for the Orbiter payload system. The arm flexibility is incorporated into the equations by the computation of flexibility terms for use in the joint servo model. The approach developed in this report is based on using the Jacobian transformation matrix to transform force and velocity terms between the configuration space and the task space to simplify the form of the equations.

Energy harvesting using a thermoelectric material

DOEpatents

Nersessian, Nersesse [Van Nuys, CA; Carman, Gregory P [Los Angeles, CA; Radousky, Harry B [San Leandro, CA

2008-07-08

A novel energy harvesting system and method utilizing a thermoelectric having a material exhibiting a large thermally induced strain (TIS) due to a phase transformation and a material exhibiting a stress induced electric field is introduced. A material that exhibits such a phase transformation exhibits a large increase in the coefficient of thermal expansion over an incremental temperature range (typically several degrees Kelvin). When such a material is arranged in a geometric configuration, such as, for a example, a laminate with a material that exhibits a stress induced electric field (e.g. a piezoelectric material) the thermally induced strain is converted to an electric field.

O-Ring sealing arrangements for ultra-high vacuum systems

DOEpatents

Kim, Chang-Kyo; Flaherty, Robert

1981-01-01

An all metal reusable O-ring sealing arrangement for sealing two concentric tubes in an ultra-high vacuum system. An O-ring of a heat recoverable alloy such as Nitinol is concentrically positioned between protruding sealing rings of the concentric tubes. The O-ring is installed between the tubes while in a stressed martensitic state and is made to undergo a thermally induced transformation to an austenitic state. During the transformation the O-ring expands outwardly and contracts inwardly toward a previously sized austenitic configuration, thereby sealing against the protruding sealing rings of the concentric tubes.

Application of Fourier analysis to multispectral/spatial recognition

NASA Technical Reports Server (NTRS)

Hornung, R. J.; Smith, J. A.

1973-01-01

One approach for investigating spectral response from materials is to consider spatial features of the response. This might be accomplished by considering the Fourier spectrum of the spatial response. The Fourier Transform may be used in a one-dimensional to multidimensional analysis of more than one channel of data. The two-dimensional transform represents the Fraunhofer diffraction pattern of the image in optics and has certain invariant features. Physically the diffraction pattern contains spatial features which are possibly unique to a given configuration or classification type. Different sampling strategies may be used to either enhance geometrical differences or extract additional features.

Optimizing the multicycle subrotational internal cooling of diatomic molecules

NASA Astrophysics Data System (ADS)

Aroch, A.; Kallush, S.; Kosloff, R.

2018-05-01

Subrotational cooling of the AlH+ ion to the miliKelvin regime, using optimally shaped pulses, is computed. The coherent electromagnetic fields induce purity-conserved transformations and do not change the sample temperature. A decrease in a sample temperature, manifested by an increase of purity, is achieved by the complementary uncontrolled spontaneous emission which changes the entropy of the system. We employ optimal control theory to find a pulse that stirs the system into a population configuration that will result in cooling, upon multicycle excitation-emission steps. The obtained optimal transformation was shown capable to cool molecular ions to the subkelvins regime.

Implementation of an Online Chemistry Model to a Large Eddy Simulation Model (PALM-4U0

NASA Astrophysics Data System (ADS)

Mauder, M.; Khan, B.; Forkel, R.; Banzhaf, S.; Russo, E. E.; Sühring, M.; Kanani-Sühring, F.; Raasch, S.; Ketelsen, K.

2017-12-01

Large Eddy Simulation (LES) models permit to resolve relevant scales of turbulent motion, so that these models can capture the inherent unsteadiness of atmospheric turbulence. However, LES models are so far hardly applied for urban air quality studies, in particular chemical transformation of pollutants. In this context, BMBF (Bundesministerium für Bildung und Forschung) funded a joint project, MOSAIK (Modellbasierte Stadtplanung und Anwendung im Klimawandel / Model-based city planning and application in climate change) with the main goal to develop a new highly efficient urban climate model (UCM) that also includes atmospheric chemical processes. The state-of-the-art LES model PALM; Maronga et al, 2015, Geosci. Model Dev., 8, doi:10.5194/gmd-8-2515-2015), has been used as a core model for the new UCM named as PALM-4U. For the gas phase chemistry, a fully coupled 'online' chemistry model has been implemented into PALM. The latest version of the Kinetic PreProcessor (KPP) Version 2.3, has been utilized for the numerical integration of chemical species. Due to the high computational demands of the LES model, compromises in the description of chemical processes are required. Therefore, a reduced chemistry mechanism, which includes only major pollutants namely O3, NO, NO2, CO, a highly simplified VOC chemistry and a small number of products have been implemented. This work shows preliminary results of the advection, and chemical transformation of atmospheric pollutants. Non-cyclic boundaries have been used for inflow and outflow in east-west directions while periodic boundary conditions have been implemented to the south-north lateral boundaries. For practical applications, our approach is to go beyond the simulation of single street canyons to chemical transformation, advection and deposition of air pollutants in the larger urban canopy. Tests of chemistry schemes and initial studies of chemistry-turbulence, transport and transformations are presented.

Microwave-assisted transformations and synthesis of polymer nanocomposites and nanomaterials

EPA Science Inventory

The use of emerging MW-assisted chemistry techniques in conjunction with greener reaction media is dramatically reducing chemical waste and reaction times in several organic transformations and material synthesis. This account summarizes our own experience in developing MW-assist...

10 CFR 73.2 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-01-01

... performing active operations on material such as chemical transformation, physical transformation, or transit... COMMISSION (CONTINUED) PHYSICAL PROTECTION OF PLANTS AND MATERIALS General Provisions § 73.2 Definitions. As... is to accompany shipments of special nuclear material for the protection of such shipments against...

PREDICTING SUBSURFACE CONTAMINANT TRANSPORT AND TRANSFORMATION: CONSIDERATIONS FOR MODEL SELECTION AND FIELD VALIDATION

EPA Science Inventory

Predicting subsurface contaminant transport and transformation requires mathematical models based on a variety of physical, chemical, and biological processes. The mathematical model is an attempt to quantitatively describe observed processes in order to permit systematic forecas...

Input dynamics of pesticide transformation products into surface water

NASA Astrophysics Data System (ADS)

Kern, Susanne; Singer, Heinz; Hollender, Juliane; Schwarzenbach, René P.; Fenner, Kathrin

2010-05-01

Some pesticide transformation products have been observed to occur in higher concentrations and more frequently than the parent active pesticide in surface water and groundwater. These products are often more mobile and sometimes more stable than the parent pesticide. If they also represent the major product into which the parent substance is transformed, these transformation products may dominate observed pesticide occurrences in surface water and groundwater. Their potential contribution to the overall risk to the aquatic environment caused by the use of the parent pesticide should therefore not be neglected in chemical risk and water quality assessments. The same is true for transformation products of other compound classes that might reach the soil environment, such as veterinary pharmaceuticals. However, the fate and input pathways of transformation products of soil-applied chemicals into surface water are not yet well understood, which largely prevents their appropriate inclusion into chemical risk and water quality assessments. Here, we studied whether prioritization methods based on available environmental fate data from pesticide registration dossiers in combination with basic fate models could help identify transformation products which can be found in relevant concentrations in surface and groundwater and which should therefore be included into monitoring programs. A three-box steady state model containing air, soil, and surface water compartments was used to predict relative inputs of pesticide transformation products into surface waters based on their physico-chemical and environmental fate properties. The model predictions were compared to monitoring data from a small Swiss river located in an intensely agricultural catchment (90 km2) which was flow-proportionally sampled from May to October 2008 and screened for 74 pesticides as well as 50 corresponding transformation products. Sampling mainly occurred during high discharge, but additional samples during baseflow conditions were also taken. The analytical measurements included solid phase extraction, liquid chromatography and high resolution mass spectrometry (SPE-LC-HR-MS/MS). Quantification was achieved using reference standards and internal standards. Besides the well-known transformation products of triazine and chloroacetanilide herbicides, transformation products of other compound classes such as azoxystrobin acid (from azoxystrobin, strobilurin fungicide), chloridazon-desphenyl and chloridazon-methyl-desphenyl (from chloridazon, pyridazinone herbicide), and metamitron-desamino (from metamitron, triazinone herbicide) were analyzed in surface water. For a selection of widely used pesticides in the catchment, modelled ratios of transformation product versus parent pesticide concentrations were compared to the measured concentration ratios in the river for the application period and for two 2-month periods following application. Concentration ratios agreed within a factor of 10 for all pairs of parent pesticides and transformation products, and for all seasons, with a single exception. The ratio of chloridazon-desphenyl to chloridazon was under-predicted by a factor of approximately 20. The data revealed that chloridazon-desphenyl was also found in elevated concentrations in all baseflow samples, indicating its presence in the groundwater component of the catchment. The same was true for other transformation products (e.g., metamitron-desamino, chloridazon-methly-desphenyl, metolachlor-ESA), but to a lesser degree. Based on baseflow separation of the hydrograph, the concentration ratio estimation model was supplemented with an additional baseflow component. The concentrations in the baseflow component were estimated with a simple leaching relationship that was compared against measured baseflow concentrations and groundwater findings in Switzerland. The final model yielded good agreement for all compounds and is therefore deemed suitable for prioritization of transformation products with a relevant exposure potential. It also clearly indicated the contribution of groundwater to the overall occurrence of pesticides and their transformation products in Swiss surface waters.

Sitnikov problem in the cyclic kite configuration

NASA Astrophysics Data System (ADS)

Shahbaz Ullah, M.; Bhatnagar, K. B.; Hassan, M. R.

2014-12-01

This manuscript deals with the development of the series solutions of the Sitnikov kite configuration by the methods given of Lindstedt-Poincarė, using Green's function and MacMillan. Next we have developed averaged equation of motion by applying the Van der Pol transformation and averaging technique of Guckenheimer and Holmes (Nonlinear oscillations, dynamical system bifurcations of vector fields. Springer, Berlin, 1983). In addition to the resonance criterion at the 3/2 commensurability we have chosen ω=2 n/3, n=2, ω is the angular velocity of the coordinate system. Lastly the periodicity of the solutions has been examined by the Poincarė section.

A parametric study of various synthetic aperture telescope configurations for coherent imaging applications

NASA Technical Reports Server (NTRS)

Harvey, James E.; Wissinger, Alan B.; Bunner, Alan N.

1986-01-01

The comparative advantages of synthetic aperture telescopes (SATs) of segmented primary mirror and common secondary mirror type, on the one hand, and on the other those employing an array of independent telescopes, are discussed. The diffraction-limited optical performance of both redundant and nonredundant subaperture configurations are compared in terms of point spread function characteristics and encircled energy plots. Coherent imaging with afocal telescope SATs involves a pupil-mapping operation followed by a Fourier transform one. A quantitative analysis of the off-axis optical performance degradation due to pupil-mapping errors is presented, together with the field-dependent effects of residual design aberrations of independent telescopes.

Chrestenson transform FPGA embedded factorizations.

PubMed

Corinthios, Michael J

2016-01-01

Chrestenson generalized Walsh transform factorizations for parallel processing imbedded implementations on field programmable gate arrays are presented. This general base transform, sometimes referred to as the Discrete Chrestenson transform, has received special attention in recent years. In fact, the Discrete Fourier transform and Walsh-Hadamard transform are but special cases of the Chrestenson generalized Walsh transform. Rotations of a base-p hypercube, where p is an arbitrary integer, are shown to produce dynamic contention-free memory allocation, in processor architecture. The approach is illustrated by factorizations involving the processing of matrices of the transform which are function of four variables. Parallel operations are implemented matrix multiplications. Each matrix, of dimension N × N, where N = p (n) , n integer, has a structure that depends on a variable parameter k that denotes the iteration number in the factorization process. The level of parallelism, in the form of M = p (m) processors can be chosen arbitrarily by varying m between zero to its maximum value of n - 1. The result is an equation describing the generalised parallelism factorization as a function of the four variables n, p, k and m. Applications of the approach are shown in relation to configuring field programmable gate arrays for digital signal processing applications.

Microwave-assisted synthesis of organics and nanomaterials

EPA Science Inventory

Microwave-assisted chemistry techniques and greener reaction media are dramatically reducing chemical waste and reaction times in several organic transformations and material synthesis. This presentation summarizes author’s own experience in developing MW-assisted chemical proces...

CHARACTERIZING THE CONFORMATIONAL AND ELECTRONIC PROPERTIES OF CONAZOLE FUNGICIDES

EPA Science Inventory

Conazole fungicides have important environmental and human health considerations including chemical reactivity and transformation pathways. The electronic and conformational properties of an organic molecule determines in conjunction with solvent properties, its chemical reacti...

On the theory of time dilation in chemical kinetics

NASA Astrophysics Data System (ADS)

Baig, Mirza Wasif

2017-10-01

The rates of chemical reactions are not absolute but their magnitude depends upon the relative speeds of the moving observers. This has been proved by unifying basic theories of chemical kinetics, which are transition state theory, collision theory, RRKM and Marcus theory, with the special theory of relativity. Boltzmann constant and energy spacing between permitted quantum levels of molecules are quantum mechanically proved to be Lorentz variant. The relativistic statistical thermodynamics has been developed to explain quasi-equilibrium existing between reactants and activated complex. The newly formulated Lorentz transformation of the rate constant from Arrhenius equation, of the collision frequency and of the Eyring and Marcus equations renders the rate of reaction to be Lorentz variant. For a moving observer moving at fractions of the speed of light along the reaction coordinate, the transition state possess less kinetic energy to sweep translation over it. This results in the slower transformation of reactants into products and in a stretched time frame for the chemical reaction to complete. Lorentz transformation of the half-life equation explains time dilation of the half-life period of chemical reactions and proves special theory of relativity and presents theory in accord with each other. To demonstrate the effectiveness of the present theory, the enzymatic reaction of methylamine dehydrogenase and radioactive disintegration of Astatine into Bismuth are considered as numerical examples.

Academic or Community Resource? Stakeholder Interests and Collection Management at Charles Sturt University Regional Archives, 1973-2003

ERIC Educational Resources Information Center

Boadle, Don

2003-01-01

This analysis of the transformation of the Charles Sturt University Regional Archives from a library special collection to a multi-function regional repository highlights the importance of stakeholder interests in determining institutional configurations and collection development priorities. It also demonstrates the critical importance of…

How Is European Governance Configuring the EHEA?

ERIC Educational Resources Information Center

Magalhães, António; Veiga, Amélia; Sousa, Sofia; Ribeiro, Filipa

2012-01-01

This article focuses on the interaction between the European dimension driven by the creation of the European Higher Education Area (EHEA) and the development of national reforms to fulfil that objective. On the basis of data gathered in eight countries involved in EuroHESC project TRUE (Transforming European Universities), the curricular and the…

Compilation of Theses Abstracts

DTIC Science & Technology

2004-12-01

Lieutenant, United States Navy Master of Business Administration–December 2004 Jonathan C. Byrom–Captain, United States Army Master of Business...Hyperspectral Imagery, Principal Components Analysis, Minimum Noise Transform ALTERNATE CONFIGURATIONS FOR BLOCKED-IMPURITY-BAND DETECTORS Jonathan C...Yew Sing Quek –Captain, Republic of Singapore Armed Forces B.E., Nanyang Technological University-Singapore, 1999 Master of Science in Combat

Between Community and State: The Changing Role of the "Director De Escuela" in Postrevolutionary Mexico

ERIC Educational Resources Information Center

Rockwell, Elsie

2009-01-01

This article analyses the changing role of the principal in Mexico, during a period, 1921-1934, in which the configurations sustaining and surrounding schooling were profoundly transformed. It compares the experience of three "directores" working in towns that differed in their expectations and relationship to state and federal…

Small strain multiphase-field model accounting for configurational forces and mechanical jump conditions

NASA Astrophysics Data System (ADS)

Schneider, Daniel; Schoof, Ephraim; Tschukin, Oleg; Reiter, Andreas; Herrmann, Christoph; Schwab, Felix; Selzer, Michael; Nestler, Britta

2018-03-01

Computational models based on the phase-field method have become an essential tool in material science and physics in order to investigate materials with complex microstructures. The models typically operate on a mesoscopic length scale resolving structural changes of the material and provide valuable information about the evolution of microstructures and mechanical property relations. For many interesting and important phenomena, such as martensitic phase transformation, mechanical driving forces play an important role in the evolution of microstructures. In order to investigate such physical processes, an accurate calculation of the stresses and the strain energy in the transition region is indispensable. We recall a multiphase-field elasticity model based on the force balance and the Hadamard jump condition at the interface. We show the quantitative characteristics of the model by comparing the stresses, strains and configurational forces with theoretical predictions in two-phase cases and with results from sharp interface calculations in a multiphase case. As an application, we choose the martensitic phase transformation process in multigrain systems and demonstrate the influence of the local homogenization scheme within the transition regions on the resulting microstructures.

Quantization and Superselection Sectors I:. Transformation Group C*-ALGEBRAS

NASA Astrophysics Data System (ADS)

Landsman, N. P.

Quantization is defined as the act of assigning an appropriate C*-algebra { A} to a given configuration space Q, along with a prescription mapping self-adjoint elements of { A} into physically interpretable observables. This procedure is adopted to solve the problem of quantizing a particle moving on a homogeneous locally compact configuration space Q=G/H. Here { A} is chosen to be the transformation group C*-algebra corresponding to the canonical action of G on Q. The structure of these algebras and their representations are examined in some detail. Inequivalent quantizations are identified with inequivalent irreducible representations of the C*-algebra corresponding to the system, hence with its superselection sectors. Introducing the concept of a pre-Hamiltonian, we construct a large class of G-invariant time-evolutions on these algebras, and find the Hamiltonians implementing these time-evolutions in each irreducible representation of { A}. “Topological” terms in the Hamiltonian (or the corresponding action) turn out to be representation-dependent, and are automatically induced by the quantization procedure. Known “topological” charge quantization or periodicity conditions are then identically satisfied as a consequence of the representation theory of { A}.

FET commutated current-FED inverter

NASA Technical Reports Server (NTRS)

Rippel, Wally E. (Inventor); Edwards, Dean B. (Inventor)

1983-01-01

A shunt switch comprised of a field-effect transistor (Q.sub.1) is employed to commutate a current-fed inverter (10) using thyristors (SCR1, SCR2) or bijunction transistors (Q.sub.2, Q.sub.3) in a full bridge (1, 2, 3, 4) or half bridge (5, 6) and transformer (T.sub.1) configuration. In the case of thyristors, a tapped inverter (12) is employed to couple the inverter to a dc source to back bias the thyristors during commutation. Alternatively, a commutation power supply (20) may be employed for that purpse. Diodes (D.sub.1, D.sub.2) in series with some voltage dropping element (resistor R.sub.12 or resistors R.sub.1, R.sub.2 or Zener diodes D.sub.4, D.sub.5) are connected in parallel with the thyristors in the half bridge and transformer configuration to assure sharing the back bias voltage. A clamp circuit comprised of a winding (18) negatively coupled to the inductor and a diode (D.sub.3) return stored energy from the inductor to the power supply for efficient operation with buck or boost mode.

The role of H-bond in the high-pressure chemistry of model molecules

NASA Astrophysics Data System (ADS)

Fanetti, Samuele; Citroni, Margherita; Dziubek, Kamil; Medre Nobrega, Marcelo; Bini, Roberto

2018-03-01

Pressure is an extraordinary tool to modify direction and strength of intermolecular interactions with important consequences on the chemical stability of molecular materials. The decrease of the distance among nearest neighbour molecules can give rise to reactive configurations reflecting the crystal arrangement and leading to association processes. In this context, the role of the H-bonds is very peculiar because their usual strengthening with rising pressure does not necessarily configure a decrease of the reaction activation energy but, on the contrary, can give rise to an anomalous stability of the system. In spite of this central role, the mechanisms by which a chemical reaction is favoured or prevented by H-bonding under high pressure conditions is a poorly explored field. Here we review a few studies where the chemical behaviour of simple molecular systems under static compression was related to the H-bonding evolution with pressure. These results are able to clarify a wealth of changes of the chemical and physical properties caused by the strengthening with pressure of the H-bonding network and provide additional tools to understand the mechanisms of high-pressure reactivity, a mandatory step to make these synthetic methods of potential interest for applicative purposes.

Sequential chemical-biological processes for the treatment of industrial wastewaters: review of recent progresses and critical assessment.

PubMed

Guieysse, Benoit; Norvill, Zane N

2014-02-28

When direct wastewater biological treatment is unfeasible, a cost- and resource-efficient alternative to direct chemical treatment consists of combining biological treatment with a chemical pre-treatment aiming to convert the hazardous pollutants into more biodegradable compounds. Whereas the principles and advantages of sequential treatment have been demonstrated for a broad range of pollutants and process configurations, recent progresses (2011-present) in the field provide the basis for refining assessment of feasibility, costs, and environmental impacts. This paper thus reviews recent real wastewater demonstrations at pilot and full scale as well as new process configurations. It also discusses new insights on the potential impacts of microbial community dynamics on process feasibility, design and operation. Finally, it sheds light on a critical issue that has not yet been properly addressed in the field: integration requires complex and tailored optimization and, of paramount importance to full-scale application, is sensitive to uncertainty and variability in the inputs used for process design and operation. Future research is therefore critically needed to improve process control and better assess the real potential of sequential chemical-biological processes for industrial wastewater treatment. Copyright © 2013 Elsevier B.V. All rights reserved.

Absolute Configurations and NO Inhibitory Activities of Terpenoids from Curcuma longa.

PubMed

Xu, Jing; Ji, Feifei; Kang, Jing; Wang, Hao; Li, Shen; Jin, Da-Qing; Zhang, Qiang; Sun, Hongwei; Guo, Yuanqiang

2015-06-24

Curcuma longa L., belonging to the Zingiberaceae family, is a perennial herb and has been used as a spice and a pigment in the food industry. In the ongoing search for inhibitory reagents of NO production and survey of the chemical composition of natural vegetable foods, the chemical constituents of C. longa used as spice were investigated. This investigation resulted in the isolation of 2 new terpenoids and 14 known analogues. Their structures were established on the basis of the extensive analyses of 1D and 2D NMR spectroscopic data, and the absolute configurations of 1-4 were elucidated by comparison of the calculated and experimental ECD spectra. Among them, compound 1 is a rare norditerpene with an ent-labdane skeleton, and 2 is a skeletally novel sesquiterpene having an eight-membered ring. All of the compounds were found to possess NO inhibitory activities in murine microglial BV-2 cells. The discovery of two new compounds in this chemical investigation further disclosed the chemical composition of C. longa used a food spice, and the bioassay implied that the natural food spice C. longa, containing terpenoids with NO inhibitory activities, may be potentially promotive to human health.

Measurement of in-plane displacements using the phase singularities generated by directional wavelet transforms of speckle pattern images.

PubMed

Vadnjal, Ana Laura; Etchepareborda, Pablo; Federico, Alejandro; Kaufmann, Guillermo H

2013-03-20

We present a method to determine micro and nano in-plane displacements based on the phase singularities generated by application of directional wavelet transforms to speckle pattern images. The spatial distribution of the obtained phase singularities by the wavelet transform configures a network, which is characterized by two quasi-orthogonal directions. The displacement value is determined by identifying the intersection points of the network before and after the displacement produced by the tested object. The performance of this method is evaluated using simulated speckle patterns and experimental data. The proposed approach is compared with the optical vortex metrology and digital image correlation methods in terms of performance and noise robustness, and the advantages and limitations associated to each method are also discussed.

Study of the Structural Stability in Intermetallics Using Displacive Transformation Paths

NASA Astrophysics Data System (ADS)

Sob, M.; Wang, L. G.; Vitek, V.

1997-03-01

Relative structural stability of TiAl, FeAl, NiAl and NiTi is studied by investigating displacive phase transformation paths. These include the well known tetragonal (Bain's) and trigonal deformation paths which correspond to large homogeneous straining, and also more complex paths that include the shuffling of atomic planes. The results of full-potential APW total energy calculations show that all higher-energy cubic structures studied are locally unstable with respect to some deformation modes. There may or may not be symmetry-dictated energy extrema corresponding to cubic lattices depending on the atomic ordering. However, other energy extrema that are not imposed by symmetry requirements occur along the transformation paths. Configurations corresponding to energy minima may represent metastable structures that can play an important role in interfaces and other extended defects.

Nanowire growth by an electron beam induced massive phase transformation

DOE PAGES

Sood, Shantanu; Kisslinger, Kim; Gouma, Perena

2014-11-15

Tungsten trioxide nanowires of a high aspect ratio have been synthesized in-situ in a TEM under an electron beam of current density 14A/cm² due to a massive polymorphic reaction. Sol-gel processed pseudocubic phase nanocrystals of tungsten trioxide were seen to rapidly transform to one dimensional monoclinic phase configurations, and this reaction was independent of the substrate on which the material was deposited. The mechanism of the self-catalyzed polymorphic transition and accompanying radical shape change is a typical characteristic of metastable to stable phase transformations in nanostructured polymorphic metal oxides. A heuristic model is used to confirm the metastable to stablemore » growth mechanism. The findings are important to the control electron beam deposition of nanowires for functional applications starting from colloidal precursors.« less

Rapid thermal annealing of WSi x. In-situ resistance measurements

NASA Astrophysics Data System (ADS)

Nobili, C.; Bosi, M.; Ottaviani, G.; Queirolo, G.; Bacci, L.

1991-11-01

In-situ sheet resistance measurements have been performed on amorphous WSi 2.5 alloy films deposited by low pressure chemical vapour deposition either on thermal oxide or on polysilicon. The heat treatments were performed in vacuum up to 1000°C at a heating rate ranging from 5 to 6000°C/min. The temperature was measured with a thermocouple placed underneath and in contact with the sample; the film sheet resistance was measured with a four-point probe in van der Pauw configuration. The in-depth elemental composition was determined by 2 MeV 4He + backscattering technique. Nuclear reaction was used to monitor the quantity of flourine present in the sample. The phases formed were identified by X-ray diffraction. The sheet resistance versus temperature curves are all similar and present, after a small initial decrease, first a sharp increase followed, after about 200°C, by a decrease. X-ray diffraction measurements indicate that the increase is due to the amorphous-hexagonal phase transformation; the decrease is due to the formation of the tetragonal WSi 2 phase. The temperature at which the two variations occur increases with the heating rate indicating thermally activated processes. The activation energies are 1.4 ±0.1 and 2.4 ±0.1 eV for the amorphous-hexagonal and hexagonal-tetragonal transformation, respectively. Silicon segregation at the inner interface occurs only on the samples where the silicide alloy was deposited on polysilicon and for heating rates lower than 200°C/min. The total flourine content is not affected by the kind of heat treatment performed.

The room-temperature synthesis of anisotropic CdHgTe quantum dot alloys: a "molecular welding" effect.

PubMed

Taniguchi, Shohei; Green, Mark; Lim, Teck

2011-03-16

The room-temperature chemical transformation of spherical CdTe nanoparticles into anisotropic alloyed CdHgTe particles using mercury bromide in a toluene/methanol system at room temperature has been investigated. The resulting materials readily dissolved in toluene and exhibited a significant red-shift in the optical properties toward the infrared region. Structural transformations were observed, with electron microscopy showing that the CdTe nanoparticles were chemically attached ('welded') to other CdTe nanoparticles, creating highly complex anisotropic heterostructures which also incorporated mercury.

Group analysis for natural convection from a vertical plate

NASA Astrophysics Data System (ADS)

Rashed, A. S.; Kassem, M. M.

2008-12-01

The steady laminar natural convection of a fluid having chemical reaction of order n past a semi-infinite vertical plate is considered. The solution of the problem by means of one-parameter group method reduces the number of independent variables by one leading to a system of nonlinear ordinary differential equations. Two different similarity transformations are found. In each case the set of differential equations are solved numerically using Runge-Kutta and the shooting method. For each transformation different Schmidt numbers and chemical reaction orders are tested.

Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry [Ephemeral collision complexes induce chemically termolecular transformations that affect global chemistry

DOE PAGES

Burke, Michael P.; Klippenstein, Stephen J.

2017-08-14

Termolecular association reactions involve ephemeral collision complexes—formed from the collision of two molecules—that collide with a third and chemically inert ‘bath gas’ molecule that simply transfers energy to/from the complex. These collision complexes are generally not thought to react chemically on collision with a third molecule in the gas-phase systems of combustion and planetary atmospheres. Such ‘chemically termolecular’ reactions, in which all three molecules are involved in bond making and/or breaking, were hypothesized long ago in studies establishing radical chain branching mechanisms, but were later concluded to be unimportant. Here, with data from ab initio master equation and kinetic-transport simulations,more » we reveal that reactions of H+O 2 collision complexes with other radicals constitute major kinetic pathways under common combustion situations. These reactions are also found to influence flame propagation speeds, a common measure of global reactivity. As a result, analogous chemically termolecular reactions mediated by ephemeral collision complexes are probably of significance in various combustion and planetary environments.« less

Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry [Ephemeral collision complexes induce chemically termolecular transformations that affect global chemistry

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

Burke, Michael P.; Klippenstein, Stephen J.

Termolecular association reactions involve ephemeral collision complexes—formed from the collision of two molecules—that collide with a third and chemically inert ‘bath gas’ molecule that simply transfers energy to/from the complex. These collision complexes are generally not thought to react chemically on collision with a third molecule in the gas-phase systems of combustion and planetary atmospheres. Such ‘chemically termolecular’ reactions, in which all three molecules are involved in bond making and/or breaking, were hypothesized long ago in studies establishing radical chain branching mechanisms, but were later concluded to be unimportant. Here, with data from ab initio master equation and kinetic-transport simulations,more » we reveal that reactions of H+O 2 collision complexes with other radicals constitute major kinetic pathways under common combustion situations. These reactions are also found to influence flame propagation speeds, a common measure of global reactivity. As a result, analogous chemically termolecular reactions mediated by ephemeral collision complexes are probably of significance in various combustion and planetary environments.« less

Impact of sulphur fumigation on the chemistry of ginger.

PubMed

Wu, Cheng-Ying; Kong, Ming; Zhang, Wei; Long, Fang; Zhou, Jing; Zhou, Shan-Shan; Xu, Jin-Di; Xu, Jun; Li, Song-Lin

2018-01-15

Ginger (Zingiberis Rhizoma), a commonly-consumed food supplement, is often sulphur-fumigated during post-harvest handling, but it remains unknown if sulphur fumigation induces chemical transformations in ginger. In this study, the effects of sulphur fumigation on ginger chemicals were investigated by ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS/MS)-based metabolomics. The results showed that sulphur fumigation significantly altered the holistic chemical profile of ginger by triggering chemical transformations of certain original components. 6-Gingesulphonic acid, previously reported as a naturally-occurring component in ginger, was revealed to be a sulphur fumigation-induced artificial derivative, which was deduced to be generated by electrophilic addition of 6-shogaol to sulphurous acid. Using UHPLC-QTOF-MS/MS extracting ion analysis with 6-gingesulphonic acid as a characteristic chemical marker, all the commercial ginger samples inspected were determined to be sulphur-fumigated. The research outcomes provide a chemical basis for further comprehensive safety and efficacy evaluations of sulphur-fumigated ginger. Copyright © 2017 Elsevier Ltd. All rights reserved.

Synthesis of iron oxide nanorods via chemical scavenging and phase transformations of intermediates at ambient conditions

NASA Astrophysics Data System (ADS)

Deshmukh, Ruchi; Mehra, Anurag; Thaokar, Rochish

2017-01-01

Chemically induced shape transformations of isotropic seeds, comprised of iron oxyhydroxides and iron oxide borate into nanorods, is reported. Transient growth studies show that the nanorods are formed via phase transformation and aggregation of various metastable species. Addition of tetra- methyl-ammonium hydroxide (TMAH) to the in situ synthesized seeds ensures a typical reaction pathway that favors formation of magnetite (Fe 3 O 4) via the steps of chemical etching, phase transformation of intermediates, and crystal consolidation. Whereas, with addition of sodium hydroxide (NaOH), either magnetite (Fe 3 O 4) or a mixture of ( γ-Fe 2 O 3 + α-FeOOH) is obtained. The shape with both the additives is always that of nanorods. When the seeds treated with TMAH were aged in an ultrasonication bath, rods with almost twice the length and diameter (length = 2800 nm, diameter = 345 nm) are obtained as compared to the sample aged without ultrasonication (length = 1535 nm, diameter = 172 nm). The morphology of nanostructures depending upon other experimental conditions such as, aging the sample at 60 ∘C, seeds synthesized under ultrasonication/ stirring or externally added are also examined and discussed in detail. All the samples show high coercivity and strong ferromagnetic behavior at room temperature and should be promising candidates as ferro-fluids for various applications.

Fully unsteady subsonic and supersonic potential aerodynamics for complex aircraft configurations with applications to flutter

NASA Technical Reports Server (NTRS)

Tseng, K.; Morino, L.

1975-01-01

A general formulation is presented for the analysis of steady and unsteady, subsonic and supersonic aerodynamics for complex aircraft configurations. The theoretical formulation, the numerical procedure, the description of the program SOUSSA (steady, oscillatory and unsteady, subsonic and supersonic aerodynamics) and numerical results are included. In particular, generalized forces for fully unsteady (complex frequency) aerodynamics for a wing-body configuration, AGARD wing-tail interference in both subsonic and supersonic flows as well as flutter analysis results are included. The theoretical formulation is based upon an integral equation, which includes completely arbitrary motion. Steady and oscillatory aerodynamic flows are considered. Here small-amplitude, fully transient response in the time domain is considered. This yields the aerodynamic transfer function (Laplace transform of the fully unsteady operator) for frequency domain analysis. This is particularly convenient for the linear systems analysis of the whole aircraft.

Holographic imaging based on time-domain data of natural-fiber-containing materials

DOEpatents

Bunch, Kyle J.; McMakin, Douglas L.

2012-09-04

Methods and apparatuses for imaging material properties in natural-fiber-containing materials can utilize time-domain data. In particular, images can be constructed that provide quantified measures of localized moisture content. For example, one or more antennas and at least one transceiver can be configured to collect time-domain data from radiation interacting with the natural-fiber-containing materials. The antennas and the transceivers are configured to transmit and receive electromagnetic radiation at one or more frequencies, which are between 50 MHz and 1 THz, according to a time-domain impulse function. A computing device is configured to transform the time-domain data to frequency-domain data, to apply a synthetic imaging algorithm for constructing a three-dimensional image of the natural-fiber-containing materials, and to provide a quantified measure of localized moisture content based on a pre-determined correlation of moisture content to frequency-domain data.

PROCESS INTENSIFICATION: OXIDATION OF BENZYL ALCOHOL USING A CONTINUOUS ISOTHERMAL REACTOR UNDER MICROWAVE IRRADIATION

EPA Science Inventory

In the past two decades, several investigations have been carried out using microwave radiation for performing chemical transformations. These transformations have been largely performed in conventional batch reactors with limited mixing and heat transfer capabilities. The reacti...

The Fourier Transform in Chemistry. Part 1. Nuclear Magnetic Resonance: Introduction.

ERIC Educational Resources Information Center

King, Roy W.; Williams, Kathryn R.

1989-01-01

Using fourier transformation methods in nuclear magnetic resonance has made possible increased sensitivity in chemical analysis. This article describes these methods as they relate to magnetization, the RF magnetic field, nuclear relaxation, the RF pulse, and free induction decay. (CW)

IACP (INTEGRATED AIR CANCER PROJECT) EMISSIONS: TRANSFORMATIONS AND FATE

EPA Science Inventory

As part of the Integrated Air Cancer Project (IACP), diluted emissions from wood stoves and automobiles were injected into a Teflon smog chamber and irradiated to simulate their photochemical transformation in the atmosphere. Changes in the chemical composition and physical prope...

Computational Toxicology: Application in Environmental Chemicals

EPA Science Inventory

This chapter provides an overview of computational models that describe various aspects of the source-to-health effect continuum. Fate and transport models describe the release, transportation, and transformation of chemicals from sources of emission throughout the general envir...

Mars Has Ways to Make Organics Hard to Find

NASA Image and Video Library

2014-12-16

This illustration portrays some of the reasons why finding organic chemicals on Mars is challenging. Whatever organic chemicals may be produced on Mars or delivered to Mars face several possible modes of being transformed or destroyed.

Three-Dimensional Subsurface Flow, Fate and Transport of Microbes and Chemicals (3DFATMIC) Model

EPA Pesticide Factsheets

This model simulates subsurface flow, fate and transport of contaminants that are undergoing chemical or biological transformations. The model is applicable to transient conditions in both saturated and unsaturated zones.

Two-Dimensional Subsurface Flow, Fate and Transport of Microbes and Chemicals (2DFATMIC) Model

EPA Pesticide Factsheets

This model simulates subsurface flow, fate, and transport of contaminants that are undergoing chemical or biological transformations. This model is applicable to transient conditions in both saturated and unsaturated zones.

Influence of magnetic field on chemically reactive blood flow through stenosed bifurcated arteries

NASA Astrophysics Data System (ADS)

Hossain, Khan Enaet; Haque, Md. Mohidul

2017-06-01

Dynamic response of mass transfer in chemically reactive blood flow through bifurcated arteries under the stenotic condition is numerically studied in the present of a uniform magnetic field. The blood flowing through the artery is assumed an incompressible, fully developed and Newtonian. The nonlinear unsteady flow phenomena are governed by the Navier-Stokes and concentration equations. All these equations together with the appropriate boundary conditions describing the present biomechanical problem are transformed by using a radial transformation and the numerical results are obtained using a finite difference technique. Effects of stenosed bifurcation and externally applied magnetic field on the blood flow with chemical reaction are discussed with the help of graph. All the flow characteristics are found to be affected by the presence of chemical reaction and exposure of magnetic field of different intensities. Finally some important findings of the problem are concluded in this work.

Sticker-type Alq(3)-based OLEDs based on printable ultrathin substrates in periodically anchored and suspended configurations.

PubMed

Yun, Su Ok; Hwang, Youngkyu; Park, Jeongpil; Jeong, Yunkyung; Kim, Suk Ho; Noh, Byeong Il; Jung, Hoon Sun; Jang, Hun Soo; Hyun, Yujun; Choa, Sung-Hoon; Ko, Heung Cho

2013-10-18

Introducing two-dimensional post arrays and a water-soluble sacrificial layer between an ultrathin substrate and a handling substrate provides controllability of the interfacial adhesion in a stable manner. The periodically anchored and suspended configuration after the chemical etching process facilitates the development of, for example, printable Alq3 -based OLEDs that can be attached to unconventional surfaces. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Pd-catalyzed arylation reactions with phenol diazonium salts: application in the synthesis of diarylheptanoids.

PubMed

Schmidt, Bernd; Hölter, Frank; Kelling, Alexandra; Schilde, Uwe

2011-05-06

The first total synthesis of the natural product (3S,7R)-5,6-dehydro-de-O-methyl centrolobine and various analogues is reported, using a highly regio- and diastereoselective Mizoroki-Heck reaction of phenol diazonium salts and enantiopure dihydropyrans. The assigned relative configuration was confirmed by single-crystal X-ray structure analysis, but a revision of the absolute configuration is proposed based on polarimetric measurement. © 2011 American Chemical Society

Local structural and chemical ordering of nanosized Pt3±δCo probed by multiple-scattering x-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Greco, Giorgia; Witkowska, Agnieszka; Principi, Emiliano; Minicucci, Marco; di Cicco, Andrea

2011-04-01

This work reports a detailed investigation of the local structure and chemical disorder of a Pt3±δCo thin film and Pt3±δCo nanoparticles. We have used a combination of techniques including x-ray absorption spectroscopy (XAS), x-ray diffraction (XRD), and high-resolution transmission electron microscopy (TEM). High-quality XAS spectra at the Co K edge and Pt L3 edge have been analyzed using double-edge multiple-scattering data analysis. Structural extended x-ray absorption fine structure (EXAFS) refinements have been performed accounting for the reduction of the coordination numbers and degeneracy of three-atom configurations, resulting from the measured size distribution and stoichiometry. The important effect of chemical ordering on pair and three-atom configurations has been studied using computer simulations based on a simple model accounting for substitutional disorder, defined by an order parameter s. It has been found that individual EXAFS signals related to the minority species (Co) are extremely sensitive to substitutional disorder so their intensities, especially those of the collinear three-atom configurations, can be used as a measure of the ordering level. The thin film has been found to be chemically disordered (s⩽0.4), in agreement with previous estimates. The Pt3±δCo nanoalloy has been found to be partially ordered (s=0.6±0.1) while the local structure around Co atoms is characterized by a higher level of structural disorder as compared to the bulk-like thin film. The robust approach for nanomaterial characterization used in this work combining different techniques can, in principle, be applied for structural refinements of any binary nanocrystalline functional system.

Strengths, challenges, and opportunities for hydrothermal pretreatment in lignocellulosic biorefineries

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

Yang, Bin; Tao, Ling; Wyman, Charles E.

Pretreatment prior to or during biological conversion is required to achieve high sugar yields essential to economic production of fuels and chemicals from low cost, abundant lignocellulosic biomass. Aqueous thermochemical pretreatments achieve this performance objective from pretreatment coupled with subsequent enzymatic hydrolysis, but chemical pretreatment can also suffer from additional costs for exotic materials of construction, the need to recover or neutralize the chemicals, introduction of compounds that inhibit downstream operations, and waste disposal, as well as for the chemicals themselves. The simplicity of hydrothermal pretreatment with just hot water offers the potential to greatly improve the cost of themore » entire conversion process if sugar degradation during pretreatment, production of un-fermentable oligomers, and the amount of expensive enzymes needed to obtain satisfactory yields from hydrothermally pretreated solids can be reduced. Biorefinery economics would also benefit if value could be generated from lignin and other components that are currently fated to be burned for power. However, achieving these goals will no doubt require development of advanced hydrothermal pretreatment configurations. For example, passing water through a stationary bed of lignocellulosic biomass in a flowthrough configuration achieves very high yields of hemicellulose sugars, removes more than 75% of the lignin for potential valorization, and improves sugar release from the pretreated solids with lower enzyme loadings. Unfortunately, the large quantities of water needed to achieve this performance result in very dilute sugars, high energy costs for pretreatment and product recover, and large amounts of oligomers. Furthermore, improving our understanding of hydrothermal pretreatment fundamentals is needed to gain insights into R&D opportunities to improve performance, and help identify novel configurations that lower capital and operating costs and achieve higher yields.« less

Strengths, challenges, and opportunities for hydrothermal pretreatment in lignocellulosic biorefineries

DOE PAGES

Yang, Bin; Tao, Ling; Wyman, Charles E.

2017-10-11

Pretreatment prior to or during biological conversion is required to achieve high sugar yields essential to economic production of fuels and chemicals from low cost, abundant lignocellulosic biomass. Aqueous thermochemical pretreatments achieve this performance objective from pretreatment coupled with subsequent enzymatic hydrolysis, but chemical pretreatment can also suffer from additional costs for exotic materials of construction, the need to recover or neutralize the chemicals, introduction of compounds that inhibit downstream operations, and waste disposal, as well as for the chemicals themselves. The simplicity of hydrothermal pretreatment with just hot water offers the potential to greatly improve the cost of themore » entire conversion process if sugar degradation during pretreatment, production of un-fermentable oligomers, and the amount of expensive enzymes needed to obtain satisfactory yields from hydrothermally pretreated solids can be reduced. Biorefinery economics would also benefit if value could be generated from lignin and other components that are currently fated to be burned for power. However, achieving these goals will no doubt require development of advanced hydrothermal pretreatment configurations. For example, passing water through a stationary bed of lignocellulosic biomass in a flowthrough configuration achieves very high yields of hemicellulose sugars, removes more than 75% of the lignin for potential valorization, and improves sugar release from the pretreated solids with lower enzyme loadings. Unfortunately, the large quantities of water needed to achieve this performance result in very dilute sugars, high energy costs for pretreatment and product recover, and large amounts of oligomers. Furthermore, improving our understanding of hydrothermal pretreatment fundamentals is needed to gain insights into R&D opportunities to improve performance, and help identify novel configurations that lower capital and operating costs and achieve higher yields.« less

A novel method for improving the accuracy of coordinate transformation in multiple measurement systems

NASA Astrophysics Data System (ADS)

Liu, W. L.; Li, Y. W.

2017-09-01

Large-scale dimensional metrology usually requires a combination of multiple measurement systems, such as laser tracking, total station, laser scanning, coordinate measuring arm and video photogrammetry, etc. Often, the results from different measurement systems must be combined to provide useful results. The coordinate transformation is used to unify coordinate frames in combination; however, coordinate transformation uncertainties directly affect the accuracy of the final measurement results. In this paper, a novel method is proposed for improving the accuracy of coordinate transformation, combining the advantages of the best-fit least-square and radial basis function (RBF) neural networks. First of all, the configuration of coordinate transformation is introduced and a transformation matrix containing seven variables is obtained. Second, the 3D uncertainty of the transformation model and the residual error variable vector are established based on the best-fit least-square. Finally, in order to optimize the uncertainty of the developed seven-variable transformation model, we used the RBF neural network to identify the uncertainty of the dynamic, and unstructured, owing to its great ability to approximate any nonlinear function to the designed accuracy. Intensive experimental studies were conducted to check the validity of the theoretical results. The results show that the mean error of coordinate transformation decreased from 0.078 mm to 0.054 mm after using this method in contrast with the GUM method.

Gene-Transformation-Induced Changes in Chemical Functional Group Features and Molecular Structure Conformation in Alfalfa Plants Co-Expressing Lc-bHLH and C1-MYB Transcriptive Flavanoid Regulatory Genes: Effects of Single-Gene and Two-Gene Insertion.

PubMed

Heendeniya, Ravindra G; Yu, Peiqiang

2017-03-20

Alfalfa ( Medicago sativa L.) genotypes transformed with Lc-bHLH and Lc transcription genes were developed with the intention of stimulating proanthocyanidin synthesis in the aerial parts of the plant. To our knowledge, there are no studies on the effect of single-gene and two-gene transformation on chemical functional groups and molecular structure changes in these plants. The objective of this study was to use advanced molecular spectroscopy with multivariate chemometrics to determine chemical functional group intensity and molecular structure changes in alfalfa plants when co-expressing Lc-bHLH and C1-MYB transcriptive flavanoid regulatory genes in comparison with non-transgenic (NT) and AC Grazeland (ACGL) genotypes. The results showed that compared to NT genotype, the presence of double genes ( Lc and C1 ) increased ratios of both the area and peak height of protein structural Amide I/II and the height ratio of α-helix to β-sheet. In carbohydrate-related spectral analysis, the double gene-transformed alfalfa genotypes exhibited lower peak heights at 1370, 1240, 1153, and 1020 cm -1 compared to the NT genotype. Furthermore, the effect of double gene transformation on carbohydrate molecular structure was clearly revealed in the principal component analysis of the spectra. In conclusion, single or double transformation of Lc and C1 genes resulted in changing functional groups and molecular structure related to proteins and carbohydrates compared to the NT alfalfa genotype. The current study provided molecular structural information on the transgenic alfalfa plants and provided an insight into the impact of transgenes on protein and carbohydrate properties and their molecular structure's changes.

Randomly distilling W-class states into general configurations of two-party entanglement

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

Cui, W.; Chitambar, E.; Lo, H. K.

2011-11-15

In this article we obtain results for the task of converting a single N-qubit W-class state (of the form {radical}(x{sub 0})|00...0>+{radical}(x{sub 1})|10...0>+{center_dot}{center_dot}{center_dot}+{radical}(x{sub N})|00...1>) into maximum entanglement shared between two random parties. Previous studies in random distillation have not considered how the particular choice of target pairs affects the transformation, and here we develop a strategy for distilling into general configurations of target pairs. We completely solve the problem of determining the optimal distillation probability for all three-qubit configurations and most four-qubit configurations when x{sub 0}=0. Our proof involves deriving new entanglement monotones defined on the set of four-qubit W-class states.more » As an additional application of our results, we present new upper bounds for converting a generic W-class state into the standard W state |W{sub N}>={radical}((1/N))(|10...0>+{center_dot}{center_dot}{center_dot}+|00...1>).« less

The BioHub Knowledge Base: Ontology and Repository for Sustainable Biosourcing.

PubMed

Read, Warren J; Demetriou, George; Nenadic, Goran; Ruddock, Noel; Stevens, Robert; Winter, Jerry

2016-06-01

The motivation for the BioHub project is to create an Integrated Knowledge Management System (IKMS) that will enable chemists to source ingredients from bio-renewables, rather than from non-sustainable sources such as fossil oil and its derivatives. The BioHubKB is the data repository of the IKMS; it employs Semantic Web technologies, especially OWL, to host data about chemical transformations, bio-renewable feedstocks, co-product streams and their chemical components. Access to this knowledge base is provided to other modules within the IKMS through a set of RESTful web services, driven by SPARQL queries to a Sesame back-end. The BioHubKB re-uses several bio-ontologies and bespoke extensions, primarily for chemical feedstocks and products, to form its knowledge organisation schema. Parts of plants form feedstocks, while various processes generate co-product streams that contain certain chemicals. Both chemicals and transformations are associated with certain qualities, which the BioHubKB also attempts to capture. Of immediate commercial and industrial importance is to estimate the cost of particular sets of chemical transformations (leading to candidate surfactants) performed in sequence, and these costs too are captured. Data are sourced from companies' internal knowledge and document stores, and from the publicly available literature. Both text analytics and manual curation play their part in populating the ontology. We describe the prototype IKMS, the BioHubKB and the services that it supports for the IKMS. The BioHubKB can be found via http://biohub.cs.manchester.ac.uk/ontology/biohub-kb.owl .

Exposure Assessments and Toxicology in the 21st Century

EPA Science Inventory

It is widely recognized that the hazard and dose response portions of chemical risk assessments are being transformed by the availability of Adverse Outcome Pathways (AOPs) and in vitro and in silico data on biological activity. This transformation is also changing the exposure a...

LABORATORY STUDIES ON THE REMEDIATION OF MERCURY-CONTAMINATED SOILS

EPA Science Inventory

Mercury, in contrast to other toxic metals, cycles between the atmosphere, land, and water. During this cycle, it undergoes a series of complex chemical and physical transformations. Because of these transformations, it is found in the environment not only as simple inorganic and...

S -duality for holographic p -wave superconductors

NASA Astrophysics Data System (ADS)

Gorsky, Alexander; Gubankova, Elena; Meyer, René; Zayakin, Andrey

2017-11-01

We consider the generalization of the S -duality transformation previously investigated in the context of the fractional quantum Hall effect (FQHE) and s -wave superconductivity to p -wave superconductivity in 2 +1 dimensions in the framework of the AdS /CFT correspondence. The vector Cooper condensate transforms under the S -duality action to the pseudovector condensate at the dual side. The 3 +1 -dimensional Einstein-Yang-Mills theory, the holographic dual to p -wave superconductivity, is used to investigate the S -duality action via the AdS /CFT correspondence. It is shown that, in order to implement the duality transformation, chemical potentials on both the electric and magnetic sides of the duality have to be introduced. A relation for the product of the non-Abelian conductivities in the dual models is derived. We also conjecture a flavor S -duality transformation in the holographic dual to 3 +1 -dimensional QCD low-energy QCD with non-Abelian flavor gauge groups. The conjectured S -duality interchanges isospin and baryonic chemical potentials.

Hybrid propulsion systems for space exploration missions

NASA Technical Reports Server (NTRS)

Darooka, D. K.

1991-01-01

Combinations of nuclear thermal propulsion (NTP), nuclear electric propulsion (NEP), and chemical propulsion are discussed. Technical details are given in viewgraph form. The characteristics of each configuration are discussed, particularly thrust characteristics.

METABOLISM AND METABOLIC ACTIVATION OF CHEMICALS: IN-SILICO SIMULATION

EPA Science Inventory

The role of metabolism in prioritizing chemicals according to their potential adverse health effects is extremely important because innocuous parents can be transformed into toxic metabolites. This work presents the TIssue MEtabolism Simulator (TIMES) platform for simulating met...

CHEMICAL SYNTHESIS & TRANSFORMATIONS USING MICROWAVES

EPA Science Inventory

A historical account of the utility of microwaves in a variety of chemical synthesis applications will be presented, including a solvent-free strategy that involves microwave (MW) exposure of neat reactants (undiluted) catalyzed by the surfaces of recyclable mineral supports such...

The inorganic side of chemical biology.

PubMed

Lippard, Stephen J

2006-10-01

Bioinorganic chemistry remains a vibrant discipline at the interface of chemistry and the biological sciences. Metal ions function in numerous metalloenzymes, are incorporated into pharmaceuticals and imaging agents, and inspire the synthesis of catalysts used to achieve many chemical transformations.

Analytical Chemistry and the Microchip.

ERIC Educational Resources Information Center

Lowry, Robert K.

1986-01-01

Analytical techniques used at various points in making microchips are described. They include: Fourier transform infrared spectrometry (silicon purity); optical emission spectroscopy (quantitative thin-film composition); X-ray photoelectron spectroscopy (chemical changes in thin films); wet chemistry, instrumental analysis (process chemicals);…

Greener Syntheses and Chemical Transformations Using SustainableAlternative Methods and Nano-Catalysts

EPA Science Inventory

The presentation summarizes our sustainable chemical synthesis activity involving benign alternatives, namely greener reaction medium in aqueous or solventfree conditions and using alternative activation via microwave or photocatalytic activation. Eco-friendly synthesis of nanoma...

Application of in vitro cell transformation assays in regulatory toxicology for pharmaceuticals, chemicals, food products and cosmetics.

PubMed

Vanparys, Philippe; Corvi, Raffaella; Aardema, Marilyn J; Gribaldo, Laura; Hayashi, Makoto; Hoffmann, Sebastian; Schechtman, Leonard

2012-04-11

Two year rodent bioassays play a key role in the assessment of carcinogenic potential of chemicals to humans. The seventh amendment to the European Cosmetics Directive will ban in 2013 the marketing of cosmetic and personal care products that contain ingredients that have been tested in animal models. Thus 2-year rodent bioassays will not be available for cosmetics/personal care products. Furthermore, for large testing programs like REACH, in vivo carcinogenicity testing is impractical. Alternative ways to carcinogenicity assessment are urgently required. In terms of standardization and validation, the most advanced in vitro tests for carcinogenicity are the cell transformation assays (CTAs). Although CTAs do not mimic the whole carcinogenesis process in vivo, they represent a valuable support in identifying transforming potential of chemicals. CTAs have been shown to detect genotoxic as well as non-genotoxic carcinogens and are helpful in the determination of thresholds for genotoxic and non-genotoxic carcinogens. The extensive review on CTAs by the OECD (OECD (2007) Environmental Health and Safety Publications, Series on Testing and Assessment, No. 31) and the proven within- and between-laboratories reproducibility of the SHE CTAs justifies broader use of these methods to assess carcinogenic potential of chemicals. Copyright © 2012 Elsevier B.V. All rights reserved.

Fast Atomic-Scale Chemical Imaging of Crystalline Materials and Dynamic Phase Transformations.

PubMed

Lu, Ping; Yuan, Ren Liang; Ihlefeld, Jon F; Spoerke, Erik David; Pan, Wei; Zuo, Jian Min

2016-04-13

Atomic-scale phenomena fundamentally influence materials form and function that makes the ability to locally probe and study these processes critical to advancing our understanding and development of materials. Atomic-scale chemical imaging by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) is a powerful approach to investigate solid crystal structures. Inefficient X-ray emission and collection, however, require long acquisition times (typically hundreds of seconds), making the technique incompatible with electron-beam sensitive materials and study of dynamic material phenomena. Here we describe an atomic-scale STEM-EDS chemical imaging technique that decreases the acquisition time to as little as one second, a reduction of more than 100 times. We demonstrate this new approach using LaAlO3 single crystal and study dynamic phase transformation in beam-sensitive Li[Li0.2Ni0.2Mn0.6]O2 (LNMO) lithium ion battery cathode material. By capturing a series of time-lapsed chemical maps, we show for the first time clear atomic-scale evidence of preferred Ni-mobility in LNMO transformation, revealing new kinetic mechanisms. These examples highlight the potential of this approach toward temporal, atomic-scale mapping of crystal structure and chemistry for investigating dynamic material phenomena.

Implicit transfer of spatial structure in visuomotor sequence learning.

PubMed

Tanaka, Kanji; Watanabe, Katsumi

2014-11-01

Implicit learning and transfer in sequence learning are essential in daily life. Here, we investigated the implicit transfer of visuomotor sequences following a spatial transformation. In the two experiments, participants used trial and error to learn a sequence consisting of several button presses, known as the m×n task (Hikosaka et al., 1995). After this learning session, participants learned another sequence in which the button configuration was spatially transformed in one of the following ways: mirrored, rotated, and random arrangement. Our results showed that even when participants were unaware of the transformation rules, accuracy of transfer session in the mirrored and rotated groups was higher than that in the random group (i.e., implicit transfer occurred). Both those who noticed the transformation rules and those who did not (i.e., explicit and implicit transfer instances, respectively) showed faster performance in the mirrored sequences than in the rotated sequences. Taken together, the present results suggest that people can use their implicit visuomotor knowledge to spatially transform sequences and that implicit transfers are modulated by a transformation cost, similar to that in explicit transfer. Copyright © 2014 Elsevier B.V. All rights reserved.

Cinematic camera emulation using two-dimensional color transforms

NASA Astrophysics Data System (ADS)

McElvain, Jon S.; Gish, Walter

2015-02-01

For cinematic and episodic productions, on-set look management is an important component of the creative process, and involves iterative adjustments of the set, actors, lighting and camera configuration. Instead of using the professional motion capture device to establish a particular look, the use of a smaller form factor DSLR is considered for this purpose due to its increased agility. Because the spectral response characteristics will be different between the two camera systems, a camera emulation transform is needed to approximate the behavior of the destination camera. Recently, twodimensional transforms have been shown to provide high-accuracy conversion of raw camera signals to a defined colorimetric state. In this study, the same formalism is used for camera emulation, whereby a Canon 5D Mark III DSLR is used to approximate the behavior a Red Epic cinematic camera. The spectral response characteristics for both cameras were measured and used to build 2D as well as 3x3 matrix emulation transforms. When tested on multispectral image databases, the 2D emulation transforms outperform their matrix counterparts, particularly for images containing highly chromatic content.

Learning a force field for the martensitic phase transformation in Zr

NASA Astrophysics Data System (ADS)

Zong, Hongxiang; Pilania, Ghanshyam; Ramprasad, Rampi; Lookman, Turab

Atomic simulations provide an effective means to understand the underlying physics of martensitic transformations under extreme conditions. However, this is still a challenge for certain phase transforming metals due to the lack of an accurate classical force field. Quantum molecular dynamics (QMD) simulations are accurate but expensive. During the course of QMD simulations, similar configurations are constantly visited and revisited. Machine Learning can effectively learn from past visits and, therefore, eliminate such redundancies. In this talk, we will discuss the development of a hybrid ML-QMD method in which on-demand, on-the-fly quantum mechanical (QM) calculations are performed to accelerate calculations of interatomic forces at much lower computational costs. Using Zirconium as a model system for which accurate atomisctic potentials are currently unvailable we will demonstrate the feasibility and effectiveness of our approach. Specifically, the computed structural phase transformation behavior within the ML-QMD approach will be compared with available experimental results. Furthermore, results on phonons, stacking fault energies, and activation barriers for the homogeneous martensitic transformation in Zr will be presented.

Control and optimization system and method for chemical looping processes

DOEpatents

Lou, Xinsheng; Joshi, Abhinaya; Lei, Hao

2014-06-24

A control system for optimizing a chemical loop system includes one or more sensors for measuring one or more parameters in a chemical loop. The sensors are disposed on or in a conduit positioned in the chemical loop. The sensors generate one or more data signals representative of an amount of solids in the conduit. The control system includes a data acquisition system in communication with the sensors and a controller in communication with the data acquisition system. The data acquisition system receives the data signals and the controller generates the control signals. The controller is in communication with one or more valves positioned in the chemical loop. The valves are configured to regulate a flow of the solids through the chemical loop.

Control and optimization system and method for chemical looping processes

DOEpatents

Lou, Xinsheng; Joshi, Abhinaya; Lei, Hao

2015-02-17

A control system for optimizing a chemical loop system includes one or more sensors for measuring one or more parameters in a chemical loop. The sensors are disposed on or in a conduit positioned in the chemical loop. The sensors generate one or more data signals representative of an amount of solids in the conduit. The control system includes a data acquisition system in communication with the sensors and a controller in communication with the data acquisition system. The data acquisition system receives the data signals and the controller generates the control signals. The controller is in communication with one or more valves positioned in the chemical loop. The valves are configured to regulate a flow of the solids through the chemical loop.

Aggregation Pheromone of the Bearded Weevil, Rhinostomus barbirostris (Coleoptera: Curculionidae): Identification, Synthesis, Absolute Configuration and Bioactivity.

PubMed

Reis, Analú C; Neta, Palmira L S; Jordão, Jéssica P; Moura, José Inácio L; Vidal, Diogo M; Zarbin, Paulo H G; Fávaro, Carla F

2018-05-01

The bearded weevil, Rhinostomus barbirostris (Coleoptera: Curculionidae: Dryophthorinae), attacks coconut trees, oil palms and other species of Arecaceae. Besides direct damage, R. barbirostris may be a vector of diseases in coconut and oil palms, such as stem bleeding (resinosis) and red ring disease. Currently, the only method to control this weevil is by visual observation of damage and removal of infected plants. Semiochemical-based trapping could improve the effectiveness of monitoring and management of R. barbirostris. In comparisons of volatiles released by R. barbirostris males and females by gas chromatography (GC) two male-specific compounds were observed. GC-mass spectrometry (MS) and GC-Fourier transform-infrared (FTIR) analyses of the natural compounds suggested these were diastereoisomers of 5-hydroxy-4-methylheptan-3-one, also known as sitophilure, a pheromone component of other dryophthorine species. Synthesis of the mixture of all four stereoisomers of sitophilure was performed in two steps, and the chemical structures were confirmed by comparing GC retention times and MS and FTIR spectra of natural and synthetic compounds. The absolute configurations of the two male-specific compounds were elucidated by enantioselective GC; the major component was the (4S,5R)-isomer, and the minor component (4S,5S)-sitophilure. In analyses by GC-electroantennography (EAG) the antennae of male and female R. barbirostris only responded to the (4S,5R)-isomer of the synthetic sitophilure. The stereoisomeric mixture of sitophilure was attractive to both sexes of R. barbirostris in laboratory experiments in the presence of sugar cane volatiles, and a similar result was obtained in a preliminary field trapping test.

Acid/base equilibria in clusters and their role in proton exchange membranes: Computational insight

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

Glezakou, Vanda A; Dupuis, Michel; Mundy, Christopher J

2007-10-24

We describe molecular orbital theory and ab initio molecular dynamics studies of acid/base equilibria of clusters AH:(H 2O) n↔A -:H +(H 2O) n in low hydration regime (n = 1-4), where AH is a model of perfluorinated sulfonic acids, RSO 3H (R = CF 3CF 2), encountered in polymeric electrolyte membranes of fuel cells. Free energy calculations on the neutral and ion pair structures for n = 3 indicate that the two configurations are close in energy and are accessible in the fluctuation dynamics of proton transport. For n = 1,2 the only relevant configuration is the neutral form. Thismore » was verified through ab initio metadynamics simulations. These findings suggest that bases are directly involved in the proton transport at low hydration levels. In addition, the gas phase proton affinity of the model sulfonic acid RSO 3H was found to be comparable to the proton affinity of water. Thus, protonated acids can also play a role in proton transport under low hydration conditions and under high concentration of protons. This work was supported by the Division of Chemical Science, Office of Basic Energy Sciences, US Department of Energy (DOE under Contract DE-AC05-76RL)1830. Computations were performed on computers of the Molecular Interactions and Transformations (MI&T) group and MSCF facility of EMSL, sponsored by US DOE and OBER located at PNNL. This work was benefited from resource of the National Energy Research Scientific Computing Centre, supported by the Office of Science of the US DOE, under Contract No. DE-AC03-76SF00098.« less

Ozonation of wastewater: removal and transformation products of drugs of abuse.

PubMed

Rodayan, Angela; Segura, Pedro Alejandro; Yargeau, Viviane

2014-07-15

In this study amphetamine, methamphetamine, methylenedioxymethamphetamine (MDMA), cocaine (COC), benzoylecgonine (BE), ketamine (KET) and oxycodone (OXY) in wastewater at concentrations of 100 μgL(-1) were subjected to ozone to determine their removals as a function of ozone dose and to identify significant oxidation transformation products (OTPs) produced as a result of ozonation. A method based on high resolution mass spectrometry and differential analysis was used to facilitate and accelerate the identification and structural elucidation of the transformation products. The drug removal ranged from 3 to 50% depending on the complexity of the matrix and whether a mixture or individual drugs were ozonated. Both transient and persistent oxidation transformation products were identified for MDMA, COC and OXY and their chemical formulae were determined. Three possible structures of the persistent transformation product of MDMA (OTP-213) with chemical formula C10H16O4N, were determined based on MS(n) mass spectra and the most plausible structure (OTP-213a) was determined based on the chemistry of ozone. These results indicate that ozone is capable of removing drugs of abuse from wastewater to varying extents and that persistent transformation products are produced as a result of treatment. Copyright © 2013 Elsevier B.V. All rights reserved.

Microbial and chemical transformation studies of the bioactive marine sesquiterpenes (S)-(+)-curcuphenol and -curcudiol isolated from a deep reef collection of the Jamaican sponge Didiscus oxeata.

PubMed

El Sayed, Khalid A; Yousaf, Muhammad; Hamann, Mark T; Avery, Mitchell A; Kelly, Michelle; Wipf, Peter

2002-11-01

Microbial and chemical transformation studies of the marine sesquiterpene phenols (S)-(+)-curcuphenol (1) and (S)-(+)-curcudiol (2), isolated from the Jamaican sponge Didiscus oxeata, were accomplished. Preparative-scale fermentation of 1 with Kluyveromyces marxianus var. lactis (ATCC 2628) has resulted in the isolation of six new metabolites: (S)-(+)-15-hydroxycurcuphenol (3), (S)-(+)-12-hydroxycurcuphenol (4), (S)-(+)-12,15-dihydroxycurcuphenol (5), (S)-(+)-15-hydroxycurcuphenol-12-al (6), (S)-(+)-12-carboxy-10,11-dihydrocurcuphenol (7), and (S)-(+)-12-hydroxy-10,11-dihydrocurcuphenol (8). Fourteen-days incubation of 1 with Aspergillus alliaceus (NRRL 315) afforded the new compounds (S)-(+)-10beta-hydroxycurcudiol (9), (S)-(+)-curcudiol-10-one (10), and (S)-(+)-4-[1-(2-hydroxy-4-methyl)phenyl)]pentanoic acid (11). Rhizopus arrhizus (ATCC 11145) and Rhodotorula glutinus (ATCC 15125) afforded (S)-curcuphenol-1alpha-D-glucopyranoside (12) and (S)-curcudiol-1alpha-D-glucopyranoside (13) when incubated for 6 and 8 days with 1 and 2, respectively. The absolute configuration of C(10) and C(11) of metabolites 7-9 was established by optical rotation computations. Reaction of 1 with NaNO(2) and HCl afforded (S)-(+)-4-nitrocurcuphenol (14) and (S)-(+)-2-nitrocurcuphenol (15) in a 2:1 ratio. Acylation of 1 and 2 with isonicotinoyl chloride afforded the expected esters (S)-(+)-curcuphenol-1-O-isonicotinate (16) and (S)-(+)-curcudiol-1-O-isonicotinate (17), respectively. Curcuphenol (1) shows potent antimicrobial activity against Candida albicans, Cryptococcus neoformans, methicillin-resistant Staphylococcus aureus, and S. aureus with MIC and MFC/MBC ranges of 7.5-25 and 12.5-50 microg/mL, respectively. Compounds 1 and 3 also display in vitro antimalarial activity against Palsmodium falciparium (D6 clone) with MIC values of 3600 and 3800 ng/mL, respectively (selectivity index >1.3). Both compounds were also active against P. falciparium (W2 clone) with MIC values of 1800 (S.I. >2.6) and 2900 (S.I. >1.6) ng/mL, respectively. Compound 14 shows anti-hepatitis B virus activity with an EC(50) of 61 microg/mL.

Development of an Instrument to Evaluate High School Students' Chemical Symbol Representation Abilities

ERIC Educational Resources Information Center

Wang, Zuhao; Chi, Shaohui; Luo, Ma; Yang, Yuqin; Huang, Min

2017-01-01

Chemical symbol representation is a medium for transformations between the actual phenomena of the macroscopic world and those of the sub-microscopic world. The aim of this study is to develop an instrument to evaluate high school students' chemical symbol representation abilities (CSRA). Based on the current literature, we defined CSRA and…

STUDIES ON THE CHEMICAL NATURE OF THE SUBSTANCE INDUCING TRANSFORMATION OF PNEUMOCOCCAL TYPES

PubMed Central

Avery, Oswald T.; MacLeod, Colin M.; McCarty, Maclyn

1944-01-01

1. From Type III pneumococci a biologically active fraction has been isolated in highly purified form which in exceedingly minute amounts is capable under appropriate cultural conditions of inducing the transformation of unencapsulated R variants of Pneumococcus Type II into fully encapsulated cells of the same specific type as that of the heat-killed microorganisms from which the inducing material was recovered. 2. Methods for the isolation and purification of the active transforming material are described. 3. The data obtained by chemical, enzymatic, and serological analyses together with the results of preliminary studies by electrophoresis, ultracentrifugation, and ultraviolet spectroscopy indicate that, within the limits of the methods, the active fraction contains no demonstrable protein, unbound lipid, or serologically reactive polysaccharide and consists principally, if not solely, of a highly polymerized, viscous form of desoxyribonucleic acid. 4. Evidence is presented that the chemically induced alterations in cellular structure and function are predictable, type-specific, and transmissible in series. The various hypotheses that have been advanced concerning the nature of these changes are reviewed. PMID:19871359

Biologically active LIL proteins built with minimal chemical diversity

PubMed Central

Heim, Erin N.; Marston, Jez L.; Federman, Ross S.; Edwards, Anne P. B.; Karabadzhak, Alexander G.; Petti, Lisa M.; Engelman, Donald M.; DiMaio, Daniel

2015-01-01

We have constructed 26-amino acid transmembrane proteins that specifically transform cells but consist of only two different amino acids. Most proteins are long polymers of amino acids with 20 or more chemically distinct side-chains. The artificial transmembrane proteins reported here are the simplest known proteins with specific biological activity, consisting solely of an initiating methionine followed by specific sequences of leucines and isoleucines, two hydrophobic amino acids that differ only by the position of a methyl group. We designate these proteins containing leucine (L) and isoleucine (I) as LIL proteins. These proteins functionally interact with the transmembrane domain of the platelet-derived growth factor β-receptor and specifically activate the receptor to transform cells. Complete mutagenesis of these proteins identified individual amino acids required for activity, and a protein consisting solely of leucines, except for a single isoleucine at a particular position, transformed cells. These surprisingly simple proteins define the minimal chemical diversity sufficient to construct proteins with specific biological activity and change our view of what can constitute an active protein in a cellular context. PMID:26261320

Modeling chemical vapor deposition of silicon dioxide in microreactors at atmospheric pressure

NASA Astrophysics Data System (ADS)

Konakov, S. A.; Krzhizhanovskaya, V. V.

2015-01-01

We developed a multiphysics mathematical model for simulation of silicon dioxide Chemical Vapor Deposition (CVD) from tetraethyl orthosilicate (TEOS) and oxygen mixture in a microreactor at atmospheric pressure. Microfluidics is a promising technology with numerous applications in chemical synthesis due to its high heat and mass transfer efficiency and well-controlled flow parameters. Experimental studies of CVD microreactor technology are slow and expensive. Analytical solution of the governing equations is impossible due to the complexity of intertwined non-linear physical and chemical processes. Computer simulation is the most effective tool for design and optimization of microreactors. Our computational fluid dynamics model employs mass, momentum and energy balance equations for a laminar transient flow of a chemically reacting gas mixture at low Reynolds number. Simulation results show the influence of microreactor configuration and process parameters on SiO2 deposition rate and uniformity. We simulated three microreactors with the central channel diameter of 5, 10, 20 micrometers, varying gas flow rate in the range of 5-100 microliters per hour and temperature in the range of 300-800 °C. For each microchannel diameter we found an optimal set of process parameters providing the best quality of deposited material. The model will be used for optimization of the microreactor configuration and technological parameters to facilitate the experimental stage of this research.

Global Pressures, Local Reactions: Higher Education and Neo-Liberal Economic Policies

ERIC Educational Resources Information Center

Shumar, Wesley

2004-01-01

As a summary piece, this essay describes more fully the wider globalizing context in which both students and institutions of higher education are now located. It explores three transitions that signal this new configuration: the creation of new information and media technologies; the transformation of time and space; and the expansion of the…

Management Architecture and Solutions for French Tactical Systems

DTIC Science & Technology

2006-10-01

RTO-MP-IST-062 3 - 1 UNCLASSIFIED/UNLIMITED UNCLASSIFIED/UNLIMITED Management Architecture and Solutions for French Tactical Systems Vincent...COTTIGNIES THALES Land & Joint Systems – Battlespace Transformation Center 160 Boulevard de Valmy - BP 82 92704 Colombes Cedex FRANCE ...planning, configuration and monitoring of Systems. Then, given the limitations of existing Management System Architecture, an innovative design based on

Computational evaluation of sub-nanometer cluster activity of singly exposed copper atom with various coordinative environment in catalytic CO2 transformation

NASA Astrophysics Data System (ADS)

Shanmugam, Ramasamy; Thamaraichelvan, Arunachalam; Ganesan, Tharumeya Kuppusamy; Viswanathan, Balasubramanian

2017-02-01

Metal cluster, at sub-nanometer level has a unique property in the activation of small molecules, in contrast to that of bulk surface. In the present work, singly exposed active site of copper metal cluster at sub-nanometer level was designed to arrive at the energy minimised configurations, binding energy, electrostatic potential map, frontier molecular orbitals and partial density of states. The ab initio molecular dynamics was carried out to probe the catalytic nature of the cluster. Further, the stability of the metal cluster and its catalytic activity in the electrochemical reduction of CO2 to CO were evaluated by means of computational hydrogen electrode via calculation of the free energy profile using DFT/B3LYP level of theory in vacuum. The activity of the cluster is ascertained from the fact that the copper atom, present in a two coordinative environment, performs a more selective conversion of CO2 to CO at an applied potential of -0.35 V which is comparatively lower than that of higher coordinative sites. The present study helps to design any sub-nano level metal catalyst for electrochemical reduction of CO2 to various value added chemicals.

Model many-body Stoner Hamiltonian for binary FeCr alloys

NASA Astrophysics Data System (ADS)

Nguyen-Manh, D.; Dudarev, S. L.

2009-09-01

We derive a model tight-binding many-body d -electron Stoner Hamiltonian for FeCr binary alloys and investigate the sensitivity of its mean-field solutions to the choice of hopping integrals and the Stoner exchange parameters. By applying the local charge-neutrality condition within a self-consistent treatment we show that the negative enthalpy-of-mixing anomaly characterizing the alloy in the low chromium concentration limit is due entirely to the presence of the on-site exchange Stoner terms and that the occurrence of this anomaly is not specifically related to the choice of hopping integrals describing conventional chemical bonding between atoms in the alloy. The Bain transformation pathway computed, using the proposed model Hamiltonian, for the Fe15Cr alloy configuration is in excellent agreement with ab initio total-energy calculations. Our investigation also shows how the parameters of a tight-binding many-body model Hamiltonian for a magnetic alloy can be derived from the comparison of its mean-field solutions with other, more accurate, mean-field approximations (e.g., density-functional calculations), hence stimulating the development of large-scale computational algorithms for modeling radiation damage effects in magnetic alloys and steels.

Simulating the Composite Propellant Manufacturing Process

NASA Technical Reports Server (NTRS)

Williamson, Suzanne; Love, Gregory

2000-01-01

There is a strategic interest in understanding how the propellant manufacturing process contributes to military capabilities outside the United States. The paper will discuss how system dynamics (SD) has been applied to rapidly assess the capabilities and vulnerabilities of a specific composite propellant production complex. These facilities produce a commonly used solid propellant with military applications. The authors will explain how an SD model can be configured to match a specific production facility followed by a series of scenarios designed to analyze operational vulnerabilities. By using the simulation model to rapidly analyze operational risks, the analyst gains a better understanding of production complexities. There are several benefits of developing SD models to simulate chemical production. SD is an effective tool for characterizing complex problems, especially the production process where the cascading effect of outages quickly taxes common understanding. By programming expert knowledge into an SD application, these tools are transformed into a knowledge management resource that facilitates rapid learning without requiring years of experience in production operations. It also permits the analyst to rapidly respond to crisis situations and other time-sensitive missions. Most importantly, the quantitative understanding gained from applying the SD model lends itself to strategic analysis and planning.

Structural flexibility of the sulfur mustard molecule at finite temperature from Car-Parrinello molecular dynamics simulations.

PubMed

Lach, Joanna; Goclon, Jakub; Rodziewicz, Pawel

2016-04-05

Sulfur mustard (SM) is one of the most dangerous chemical compounds used against humans, mostly at war conditions but also in terrorist attacks. Even though the sulfur mustard has been synthesized over a hundred years ago, some of its molecular properties are not yet resolved. We investigate the structural flexibility of the SM molecule in the gas phase by Car-Parrinello molecular dynamics simulations. Thorough conformation analysis of 81 different SM configurations using density functional theory is performed to analyze the behavior of the system at finite temperature. The conformational diversity is analyzed with respect to the formation of intramolecular blue-shifting CH⋯S and CH⋯Cl hydrogen bonds. Molecular dynamics simulations indicate that all structural rearrangements between SM local minima are realized either in direct or non-direct way, including the intermediate structure in the last case. We study the lifetime of the SM conformers and perform the population analysis. Additionally, we provide the anharmonic dynamical finite temperature IR spectrum from the Fourier Transform of the dipole moment autocorrelation function to mimic the missing experimental IR spectrum. Copyright © 2015 Elsevier B.V. All rights reserved.

Explosive destruction system for disposal of chemical munitions

DOEpatents

Tschritter, Kenneth L [Livermore, CA; Haroldsen, Brent L [Manteca, CA; Shepodd, Timothy J [Livermore, CA; Stofleth, Jerome H [Albuquerque, NM; DiBerardo, Raymond A [Baltimore, MD

2005-04-19

An explosive destruction system and method for safely destroying explosively configured chemical munitions. The system comprises a sealable, gas-tight explosive containment vessel, a fragment suppression system positioned in said vessel, and shaped charge means for accessing the interior of the munition when the munition is placed within the vessel and fragment suppression system. Also provided is a means for treatment and neutralization of the munition's chemical fills, and means for heating and agitating the contents of the vessel. The system is portable, rapidly deployable and provides the capability of explosively destroying and detoxifying chemical munitions within a gas-tight enclosure so that there is no venting of toxic or hazardous chemicals during detonation.

Sensor for detecting and differentiating chemical analytes

DOEpatents

Yi, Dechang [Metuchen, NJ; Senesac, Lawrence R [Knoxville, TN; Thundat, Thomas G [Knoxville, TN

2011-07-05

A sensor for detecting and differentiating chemical analytes includes a microscale body having a first end and a second end and a surface between the ends for adsorbing a chemical analyte. The surface includes at least one conductive heating track for heating the chemical analyte and also a conductive response track, which is electrically isolated from the heating track, for producing a thermal response signal from the chemical analyte. The heating track is electrically connected with a voltage source and the response track is electrically connected with a signal recorder. The microscale body is restrained at the first end and the second end and is substantially isolated from its surroundings therebetween, thus having a bridge configuration.

Occurrence of transformation products in the environment

USGS Publications Warehouse

Kolpin, Dana W.; Battaglin, William A.; Conn, Kathleen E.; Furlong, Edward T.; Glassmeyer, Susan T.; Kalkhoff, Stephen J.; Meyer, Michael T.; Schnoebelen, Douglas J.; Boxall, Alistair B.A.

2009-01-01

Historically, most environmental occurrence research has focused on the parent compounds of organic contaminants. Research, however, has documented that the environmental transport of chemicals, such as pesticides and emerging contaminants, are substantially underestimated if transformation products are not considered. Although most examples described herein were drawn from research conducted by the U.S. Geological Survey, such results are generally reflective of those found in other parts of the world. Results from a study of 51 streams in the Midwestern United States found that transformation products were seven of the ten most frequently detected pesticide compounds in late spring runoff (after application of pre-emergent herbicides), and nine of the ten most frequently detected compounds in fall season runoff (during and after harvest). In fact, 70% of the total herbicide concentration in water from the Mississippi River Basin was from transformation products. Results from a study of 86 municipal wells in Iowa found the frequency of detection increased from 17%, when pesticide parent compounds were considered, to 53%, when both parents and transformation products were considered. Transformation products were 12 of the 15 most frequently detected compounds for this groundwater study. Although studies on transformation products of synthetic organic compounds other than pesticides are not as common, wastewater treatment plant discharges have repeatedly been shown to contribute such transformation products to streams. In addition, select detergent transformation products have been commonly found in solid waste in the 1000's mg/kg. These findings and many others document that transformation products must be considered to fully assess the potential environmental occurrence of chemical contaminants and their transport and fate in various compartments of the hydrologic system. ?? 2008 Springer-Verlag Berlin Heidelberg.

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

Agrawal, Rakesh

This project sought and successfully answered two big challenges facing the creation of low-energy, cost-effective, zeotropic multi-component distillation processes: first, identification of an efficient search space that includes all the useful distillation configurations and no undesired configurations; second, development of an algorithm to search the space efficiently and generate an array of low-energy options for industrial multi-component mixtures. Such mixtures are found in large-scale chemical and petroleum plants. Commercialization of our results was addressed by building a user interface allowing practical application of our methods for industrial problems by anyone with basic knowledge of distillation for a given problem. Wemore » also provided our algorithm to a major U.S. Chemical Company for use by the practitioners. The successful execution of this program has provided methods and algorithms at the disposal of process engineers to readily generate low-energy solutions for a large class of multicomponent distillation problems in a typical chemical and petrochemical plant. In a petrochemical complex, the distillation trains within crude oil processing, hydrotreating units containing alkylation, isomerization, reformer, LPG (liquefied petroleum gas) and NGL (natural gas liquids) processing units can benefit from our results. Effluents from naphtha crackers and ethane-propane crackers typically contain mixtures of methane, ethylene, ethane, propylene, propane, butane and heavier hydrocarbons. We have shown that our systematic search method with a more complete search space, along with the optimization algorithm, has a potential to yield low-energy distillation configurations for all such applications with energy savings up to 50%.« less

MICROBIAL TRANSFORMATION OF SELECTED ORGANIC CHEMICALS IN NATURAL AQUATIC SYSTEMS

EPA Science Inventory

A method for describing the microbial degradation of xenobiotics through the use of a second-order reaction equation was tested in several water bodies in the United States and Russia. he experiment was aimed at studying the microbial transformation of a herbicide widely used in ...

Process Dynamics and Control, a Theory-Experiential Approach.

ERIC Educational Resources Information Center

Perna, A. J.; And Others

A required senior-level chemical engineering course at Colorado State University is described. The first nine weeks are devoted to the theory portion of the course, which includes the following topics: LaPlace transformations and time constants, block diagrams, inverse transformations, linearization, frequency response analysis, graphical…

Transformation of Silver Nanoparticles in Fresh, Aged, and Incinerated Biosolids

EPA Science Inventory

Abstract The purpose of this research was to assess the chemical transformation of silver nanoparticles (AgNPs) in aged, fresh, and incinerated biosolids in order to provide information for AgNP life cycle analyses. Silver nanoparticles were introduced to the influent of a pilot...

Volvalerelactones A and B, two new sesquiterpenoid lactones with an unprecedented skeleton from Valeriana officinalis var. latifolia.

PubMed

Wang, Peng-Cheng; Ran, Xin-Hui; Luo, Huai-Rong; Hu, Jiang-Miao; Chen, Rui; Ma, Qing-Yun; Dai, Hao-Fu; Liu, Yu-Qing; Xie, Ming-Jin; Zhou, Jun; Zhao, You-Xing

2011-06-17

Volvalerelactones A and B (1 and 2), two new sesquiterpenoid lactones with an unprecedented 3/7/6 tricyclic ring system, were isolated from the roots of Valeriana officinalis var. latifolia. Their structures and relative configurations were elucidated by spectroscopic data and single-crystal X-ray diffraction crystallography, and the absolute configuration was assigned by computational methods. The possible biosynthetic pathways of 1 and 2 were also proposed. © 2011 American Chemical Society

Real gas flow fields about three dimensional configurations

NASA Technical Reports Server (NTRS)

Balakrishnan, A.; Lombard, C. K.; Davy, W. C.

1983-01-01

Real gas, inviscid supersonic flow fields over a three-dimensional configuration are determined using a factored implicit algorithm. Air in chemical equilibrium is considered and its local thermodynamic properties are computed by an equilibrium composition method. Numerical solutions are presented for both real and ideal gases at three different Mach numbers and at two different altitudes. Selected results are illustrated by contour plots and are also tabulated for future reference. Results obtained compare well with existing tabulated numerical solutions and hence validate the solution technique.

Profiling and multivariate statistical analysis of Panax ginseng based on ultra-high-performance liquid chromatography coupled with quadrupole-time-of-flight mass spectrometry.

PubMed

Wu, Wei; Sun, Le; Zhang, Zhe; Guo, Yingying; Liu, Shuying

2015-03-25

An ultra-high-performance liquid chromatography coupled with quadrupole-time-of-flight mass spectrometry (UHPLC-Q-TOF-MS) method was developed for the detection and structural analysis of ginsenosides in white ginseng and related processed products (red ginseng). Original neutral, malonyl, and chemically transformed ginsenosides were identified in white and red ginseng samples. The aglycone types of ginsenosides were determined by MS/MS as PPD (m/z 459), PPT (m/z 475), C-24, -25 hydrated-PPD or PPT (m/z 477 or m/z 493), and Δ20(21)-or Δ20(22)-dehydrated-PPD or PPT (m/z 441 or m/z 457). Following the structural determination, the UHPLC-Q-TOF-MS-based chemical profiling coupled with multivariate statistical analysis method was applied for global analysis of white and processed ginseng samples. The chemical markers present between the processed products red ginseng and white ginseng could be assigned. Process-mediated chemical changes were recognized as the hydrolysis of ginsenosides with large molecular weight, chemical transformations of ginsenosides, changes in malonyl-ginsenosides, and generation of 20-(R)-ginsenoside enantiomers. The relative contents of compounds classified as PPD, PPT, malonyl, and transformed ginsenosides were calculated based on peak areas in ginseng before and after processing. This study provides possibility to monitor multiple components for the quality control and global evaluation of ginseng products during processing. Copyright © 2014 Elsevier B.V. All rights reserved.

Sustainable 'Greener' Methods for Chemical Transformations and Applications of Nano-Catalysts

EPA Science Inventory

The presentation summarizes our sustainable chemical synthesis activity involving benign alternatives, such as the use of supported reagents, and greener reaction medium in aqueous or solvent-free conditions.1 Synthesis of heterocyclic compounds, coupling reactions, and name reac...

IN-SITU CHEMICAL OXIDATION - DNAPL MASS REDUCTION TECHNOLOGY

EPA Science Inventory

In-situ chemical oxidation (ISCO) is a rapidly developing technology used at hazardous waste sites where oxidants and complimentary reagents are injected into the subsurface to transform organic contaminants into less toxic byproducts. This technology is being used at new sites ...

The synthesis and applications of a micro-pine-structured nanocatalyst

EPA Science Inventory

The use of emerging MW-assisted chemistry techniques in conjunction with benign reaction media is dramatically reducing chemical waste and reaction times in several organic syntheses and chemical transformations. This editorial comments on the recent developments in mechanochemic...

EFFICIENT CHEMICAL TRANSFORMATIONS USING ALTERNATIVE REACTION CONDITIONS AND MEDIA

EPA Science Inventory

The diverse nature of chemical entities requires various green' strategic pathways in our quest towards attaining sustainability. A solvent-free approach that involves microwave (MW) exposure of neat reactants (undiluted) catalyzed by the surfaces of less-expensive and recyclable...

Greener Synthesis and Chemical transformations Using Sustainable Alternative Methods and Applications of Nano-Catalysts

EPA Science Inventory

The presentation summarizes our sustainable chemical synthesis activity involving benign alternatives, namely greener reaction medium in aqueous or solventfree conditions and using alternative activation via microwave or photocatalytic activation. Eco-friendly synthesis of nanoma...

Linear dynamics of classical spin as Mobius transformation

DOE PAGES

Galda, Alexey; Vinokur, Valerii М.

2017-04-26

Though the overwhelming majority of natural processes occur far from the equilibrium, general theoretical approaches to non-equilibrium phase transitions remain scarce. Recent breakthroughs introduced a description of open dissipative systems in terms of non-Hermitian quantum mechanics enabling the identification of a class of non-equilibrium phase transitions associated with the loss of combined parity (reflection) and time-reversal symmetries. Here we report that the time evolution of a single classical spin (e.g. monodomain ferromagnet) governed by the Landau-Lifshitz-Gilbert-Slonczewski equation in the absence of magnetic anisotropy terms is described by a Mobius transformation in complex stereographic coordinates. We identify the parity-time symmetry-breaking phasemore » transition occurring in spin-transfer torque-driven linear spin systems as a transition between hyperbolic and loxodromic classes of Mobius transformations, with the critical point of the transition corresponding to the parabolic transformation. However, this establishes the understanding of non-equilibrium phase transitions as topological transitions in configuration space.« less

High Voltage Distribution System (HVDS) as a better system compared to Low Voltage Distribution System (LVDS) applied at Medan city power network

NASA Astrophysics Data System (ADS)

Dinzi, R.; Hamonangan, TS; Fahmi, F.

2018-02-01

In the current distribution system, a large-capacity distribution transformer supplies loads to remote locations. The use of 220/380 V network is nowadays less common compared to 20 kV network. This results in losses due to the non-optimal distribution transformer, which neglected the load location, poor consumer profile, and large power losses along the carrier. This paper discusses how high voltage distribution systems (HVDS) can be a better system used in distribution networks than the currently used distribution system (Low Voltage Distribution System, LVDS). The proposed change of the system into the new configuration is done by replacing a large-capacity distribution transformer with some smaller-capacity distribution transformers and installed them in positions that closest to the load. The use of high voltage distribution systems will result in better voltage profiles and fewer power losses. From the non-technical side, the annual savings and payback periods on high voltage distribution systems will also be the advantage.

A real-time inverse quantised transform for multi-standard with dynamic resolution support

NASA Astrophysics Data System (ADS)

Sun, Chi-Chia; Lin, Chun-Ying; Zhang, Ce

2016-06-01

In this paper, a real-time configurable intelligent property (IP) core is presented for image/video decoding process in compatibility with the standard MPEG-4 Visual and the standard H.264/AVC. The inverse quantised discrete cosine and integer transform can be used to perform inverse quantised discrete cosine transform and inverse quantised inverse integer transforms which only required shift and add operations. Meanwhile, COordinate Rotation DIgital Computer iterations and compensation steps are adjustable in order to compensate for the video compression quality regarding various data throughput. The implementations are embedded in publicly available software XVID Codes 1.2.2 for the standard MPEG-4 Visual and the H.264/AVC reference software JM 16.1, where the experimental results show that the balance between the computational complexity and video compression quality is retained. At the end, FPGA synthesised results show that the proposed IP core can bring advantages to low hardware costs and also provide real-time performance for Full HD and 4K-2K video decoding.

The use of spectral methods in bidomain studies.

PubMed

Trayanova, N; Pilkington, T

1992-01-01

A Fourier transform method is developed for solving the bidomain coupled differential equations governing the intracellular and extracellular potentials on a finite sheet of cardiac cells undergoing stimulation. The spectral formulation converts the system of differential equations into a "diagonal" system of algebraic equations. Solving the algebraic equations directly and taking the inverse transform of the potentials proved numerically less expensive than solving the coupled differential equations by means of traditional numerical techniques, such as finite differences; the comparison between the computer execution times showed that the Fourier transform method was about 40 times faster than the finite difference method. By application of the Fourier transform method, transmembrane potential distributions in the two-dimensional myocardial slice were calculated. For a tissue characterized by a ratio of the intra- to extracellular conductivities that is different in all principal directions, the transmembrane potential distribution exhibits a rather complicated geometrical pattern. The influence of the different anisotropy ratios, the finite tissue size, and the stimuli configuration on the pattern of membrane polarization is investigated.

Single and two-shot quantitative phase imaging using Hilbert-Huang Transform based fringe pattern analysis

NASA Astrophysics Data System (ADS)

Trusiak, Maciej; Micó, Vicente; Patorski, Krzysztof; García-Monreal, Javier; Sluzewski, Lukasz; Ferreira, Carlos

2016-08-01

In this contribution we propose two Hilbert-Huang Transform based algorithms for fast and accurate single-shot and two-shot quantitative phase imaging applicable in both on-axis and off-axis configurations. In the first scheme a single fringe pattern containing information about biological phase-sample under study is adaptively pre-filtered using empirical mode decomposition based approach. Further it is phase demodulated by the Hilbert Spiral Transform aided by the Principal Component Analysis for the local fringe orientation estimation. Orientation calculation enables closed fringes efficient analysis and can be avoided using arbitrary phase-shifted two-shot Gram-Schmidt Orthonormalization scheme aided by Hilbert-Huang Transform pre-filtering. This two-shot approach is a trade-off between single-frame and temporal phase shifting demodulation. Robustness of the proposed techniques is corroborated using experimental digital holographic microscopy studies of polystyrene micro-beads and red blood cells. Both algorithms compare favorably with the temporal phase shifting scheme which is used as a reference method.

The Iceland Plate Boundary Zone: Propagating Rifts, Migrating Transforms, and Rift-Parallel Strike-Slip Faults

NASA Astrophysics Data System (ADS)

Karson, J. A.

2017-11-01

Unlike most of the Mid-Atlantic Ridge, the North America/Eurasia plate boundary in Iceland lies above sea level where magmatic and tectonic processes can be directly investigated in subaerial exposures. Accordingly, geologic processes in Iceland have long been recognized as possible analogs for seafloor spreading in the submerged parts of the mid-ocean ridge system. Combining existing and new data from across Iceland provides an integrated view of this active, mostly subaerial plate boundary. The broad Iceland plate boundary zone includes segmented rift zones linked by transform fault zones. Rift propagation and transform fault migration away from the Iceland hotspot rearrange the plate boundary configuration resulting in widespread deformation of older crust and reactivation of spreading-related structures. Rift propagation results in block rotations that are accommodated by widespread, rift-parallel, strike-slip faulting. The geometry and kinematics of faulting in Iceland may have implications for spreading processes elsewhere on the mid-ocean ridge system where rift propagation and transform migration occur.

Joining of parts via magnetic heating of metal aluminum powders

DOEpatents

Baker, Ian

2013-05-21

A method of joining at least two parts includes steps of dispersing a joining material comprising a multi-phase magnetic metal-aluminum powder at an interface between the at least two parts to be joined and applying an alternating magnetic field (AMF). The AMF has a magnetic field strength and frequency suitable for inducing magnetic hysteresis losses in the metal-aluminum powder and is applied for a period that raises temperature of the metal-aluminum powder to an exothermic transformation temperature. At the exothermic transformation temperature, the metal-aluminum powder melts and resolidifies as a metal aluminide solid having a non-magnetic configuration.

Interaction of ammonium with birnessite: Evidence of a chemical and structural transformation in alkaline aqueous medium

NASA Astrophysics Data System (ADS)

Boumaiza, Hella; Coustel, Romain; Despas, Christelle; Ruby, Christian; Bergaoui, Latifa

2018-02-01

The ammonium cation interaction with Na-birnessite in aqueous alkaline medium was studied. Solution and solid analysis give evidence that birnessite is not only acting as a cationic exchanger toward NH4+. The surface analysis performed by XPS showed that N1s spectra are characterized by the existence of two different environments: one assignable to an interlayer NH4+ and the second to a chemisorbed N-species. Structural and chemical transformations were observed on birnessite with nitrogen mass balance deficit. The monitoring of NH4+, Na+, Mn2+, NO3- and NO2- and solid changes (average oxidation state of Mn, cation exchange capacity, solid nitrogen content and symmetry evolution identified by XRD and FTIR) indicate unambiguously that NH4+ reacts chemically with the birnessite.

Low current extended duration spark ignition system

DOEpatents

Waters, Stephen Howard; Chan, Anthony Kok-Fai

2005-08-30

A system for firing a spark plug is disclosed. The system includes a timing controller configured to send a first timing signal and a second timing signal. The system also includes an ignition transformer having a primary winding and a secondary winding and a spark-plug that is operably associated with the secondary winding. A first switching element is disposed between the timing controller and the primary winding of the ignition transformer. The first switching element controls a supply of power to the primary winding based on the first timing signal. Also, a second switching element is disposed between the timing controller and the primary winding of the ignition transformer. The second switching element controls the supply of power to the primary winding based on the second timing signal. A method for firing a spark plug is also disclosed.

Divergent Synthesis of Solanidine and 22-epi-Solanidine.

PubMed

Hou, Ling-Li; Shi, Yong; Zhang, Zhi-Dan; Wu, Jing-Jing; Yang, Qing-Xiong; Tian, Wei-Sheng

2017-07-21

A divergent synthesis of solanidine and 22-epi-solanidine, two 25S natural steroidal alkaloids, from 25R-configured diosgenin acetate, is described. Initially, solanidine was synthesized through a series of transformations including a cascade ring-switching process of furostan-26-acid, an epimerization of C25 controlled by the conformation of six-membered lactone ring, an intramolecular Schmidt reaction, and an imine reduction/intramolecular aminolysis process. To address the epimerization issue during Schmidt reaction, an improved synthesis was developed, which also led to a synthesis of 22-epi-solanidine. In this synthesis, selective transformation of azido lactone to azido diol and amino diol was realized through a reduction relay tactic. The azido diol was transformed to solanidine via an intramolecular Schmidt reaction/N-alkylation/reduction process and to 22-epi-solanidine via an intramolecular double N-alkylation process.

DNA transformation via local heat shock

NASA Astrophysics Data System (ADS)

Li, Sha; Meadow Anderson, L.; Yang, Jui-Ming; Lin, Liwei; Yang, Haw

2007-07-01

This work describes transformation of foreign DNA into bacterial host cells by local heat shock using a microfluidic system with on-chip, built-in platinum heaters. Plasmid DNA encoding ampicillin resistance and a fluorescent protein can be effectively transformed into the DH5α chemically competent E. coli using this device. Results further demonstrate that only one-thousandth of volume is required to obtain transformation efficiencies as good as or better than conventional practices. As such, this work complements other lab-on-a-chip technologies for potential gene cloning/therapy and protein expression applications.

A GPU-Based Wide-Band Radio Spectrometer

NASA Astrophysics Data System (ADS)

Chennamangalam, Jayanth; Scott, Simon; Jones, Glenn; Chen, Hong; Ford, John; Kepley, Amanda; Lorimer, D. R.; Nie, Jun; Prestage, Richard; Roshi, D. Anish; Wagner, Mark; Werthimer, Dan

2014-12-01

The graphics processing unit has become an integral part of astronomical instrumentation, enabling high-performance online data reduction and accelerated online signal processing. In this paper, we describe a wide-band reconfigurable spectrometer built using an off-the-shelf graphics processing unit card. This spectrometer, when configured as a polyphase filter bank, supports a dual-polarisation bandwidth of up to 1.1 GHz (or a single-polarisation bandwidth of up to 2.2 GHz) on the latest generation of graphics processing units. On the other hand, when configured as a direct fast Fourier transform, the spectrometer supports a dual-polarisation bandwidth of up to 1.4 GHz (or a single-polarisation bandwidth of up to 2.8 GHz).

Absolute configuration of a chiral CHD group via neutron diffraction: confirmation of the absolute stereochemistry of the enzymatic formation of malic acid

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

Bau, R.; Brewer, I.; Chiang, M.Y.

Neutron diffraction has been used to monitor the absolute stereochemistry of an enzymatic reaction. (-)(2S)malic-3-d acid was prepared by the action of fumarase on fumaric acid in D/sub 2/O. After a large number of cations were screened, it was found that (+)(R)..cap alpha..-phenylethylamine forms the large crystals necessary for a neutron diffraction analysis. The subsequent structure determination showed that (+)(R)..cap alpha..-phenylethylammonium (-)(2S)malate-3-d has an absolute configuration of R at the CHD site. This result confirms the absolute stereochemistry of fumarate-to-malate transformation as catalyzed by the enzyme fumarase.

Healing Through States of Consciousness: Animal Sacrifice and Christian Prayer Among the Kachin in Southwest China.

PubMed

Zhang, Wenyi

2016-01-01

Healing rituals can be understood in terms of configurations of two states of consciousness-a culturally elaborated everyday waking consciousness, and an enhanced and culturally elaborated state of consciousness. Two healing rituals performed by the ethnic Kachin in Southwest China differentiate these two states of consciousness in their theories of life and death. The first ritual, animal sacrifice, employs the ordinary consciousness, including will and expectation, of participants through the enhanced state of consciousness of the ritual officiant. The second, Christian prayer, utilizes the enhanced consciousness of Christian Congregation to achieve psychic transformation. These two rituals maneuver different configurations of the two states of consciousness in achieving healing efficacy.

Nuclear structure studies performed using the (18O,16O) two-neutron transfer reactions

NASA Astrophysics Data System (ADS)

Carbone, D.; Agodi, C.; Cappuzzello, F.; Cavallaro, M.; Ferreira, J. L.; Foti, A.; Gargano, A.; Lenzi, S. M.; Linares, R.; Lubian, J.; Santagati, G.

2018-02-01

Excitation energy spectra and absolute cross section angular distributions were measured for the 13C(18O,16O)15C two-neutron transfer reaction at 84 MeV incident energy. This reaction selectively populates two-neutron configurations in the states of the residual nucleus. Exact finite-range coupled reaction channel calculations are used to analyse the data. Two approaches are discussed: the extreme cluster and the newly introduced microscopic cluster. The latter makes use of spectroscopic amplitudes in the centre of mass reference frame, derived from shell-model calculations using the Moshinsky transformation brackets. The results describe well the experimental cross section and highlight cluster configurations in the involved wave functions.

Entropy-stabilized oxides

PubMed Central

Rost, Christina M.; Sachet, Edward; Borman, Trent; Moballegh, Ali; Dickey, Elizabeth C.; Hou, Dong; Jones, Jacob L.; Curtarolo, Stefano; Maria, Jon-Paul

2015-01-01

Configurational disorder can be compositionally engineered into mixed oxide by populating a single sublattice with many distinct cations. The formulations promote novel and entropy-stabilized forms of crystalline matter where metal cations are incorporated in new ways. Here, through rigorous experiments, a simple thermodynamic model, and a five-component oxide formulation, we demonstrate beyond reasonable doubt that entropy predominates the thermodynamic landscape, and drives a reversible solid-state transformation between a multiphase and single-phase state. In the latter, cation distributions are proven to be random and homogeneous. The findings validate the hypothesis that deliberate configurational disorder provides an orthogonal strategy to imagine and discover new phases of crystalline matter and untapped opportunities for property engineering. PMID:26415623

Direct coordinate-free derivation of the compatibility equation for finite strains

NASA Astrophysics Data System (ADS)

Ryzhak, E. I.

2014-07-01

The compatibility equation for the Cauchy-Green tensor field (squared tensor of pure extensionwith respect to the reference configuration) is directly derived from the well-known relation expressing this tensor via the vector field determining the mapping (transformation) of the reference configuration into the actual one. The derivation is based on the use of the apparatus of coordinatefree tensor calculus and does not apply any notions and relations of Riemannian geometry at all. The method is illustrated by deriving the well-known compatibility equation for small strains. It is shown that when the obtained compatibility equation for finite strains is linearized, it becomes the compatibility equation for small strains which indirectly confirms its correctness.

Frequency-agile terahertz-wave parametric oscillator in a ring-cavity configuration.

PubMed

Minamide, Hiroaki; Ikari, Tomofumi; Ito, Hiromasa

2009-12-01

We demonstrate a frequency-agile terahertz wave parametric oscillator (TPO) in a ring-cavity configuration (ring-TPO). The TPO consists of three mirrors and a MgO:LiNbO(3) crystal under noncollinear phase-matching conditions. A novel, fast frequency-tuning method was realized by controlling a mirror of the three-mirror ring cavity. The wide tuning range between 0.93 and 2.7 THz was accomplished. For first demonstration using the ring-TPO, terahertz spectroscopy was performed as the verification of the frequency-agile performance, measuring the transmission spectrum of the monosaccharide glucose. The spectrum was obtained within about 8 s in good comparison to those of Fourier transform infrared spectrometer.

Approaches to developing alternative and predictive toxicology based on PBPK/PD and QSAR modeling.

PubMed Central

Yang, R S; Thomas, R S; Gustafson, D L; Campain, J; Benjamin, S A; Verhaar, H J; Mumtaz, M M

1998-01-01

Systematic toxicity testing, using conventional toxicology methodologies, of single chemicals and chemical mixtures is highly impractical because of the immense numbers of chemicals and chemical mixtures involved and the limited scientific resources. Therefore, the development of unconventional, efficient, and predictive toxicology methods is imperative. Using carcinogenicity as an end point, we present approaches for developing predictive tools for toxicologic evaluation of chemicals and chemical mixtures relevant to environmental contamination. Central to the approaches presented is the integration of physiologically based pharmacokinetic/pharmacodynamic (PBPK/PD) and quantitative structure--activity relationship (QSAR) modeling with focused mechanistically based experimental toxicology. In this development, molecular and cellular biomarkers critical to the carcinogenesis process are evaluated quantitatively between different chemicals and/or chemical mixtures. Examples presented include the integration of PBPK/PD and QSAR modeling with a time-course medium-term liver foci assay, molecular biology and cell proliferation studies. Fourier transform infrared spectroscopic analyses of DNA changes, and cancer modeling to assess and attempt to predict the carcinogenicity of the series of 12 chlorobenzene isomers. Also presented is an ongoing effort to develop and apply a similar approach to chemical mixtures using in vitro cell culture (Syrian hamster embryo cell transformation assay and human keratinocytes) methodologies and in vivo studies. The promise and pitfalls of these developments are elaborated. When successfully applied, these approaches may greatly reduce animal usage, personnel, resources, and time required to evaluate the carcinogenicity of chemicals and chemical mixtures. Images Figure 6 PMID:9860897

The structure and photochemical transformation of cyclopropylacetylene radical cation as revealed by matrix EPR and quantum chemical study

NASA Astrophysics Data System (ADS)

Shiryaeva, Ekaterina S.; Tyurin, Daniil A.; Feldman, Vladimir I.

2012-05-01

The primary radical cation of cyclopropylacetylene was first characterized by EPR spectroscopy in low-temperature freon matrices. The assignment was confirmed by specific deuteration and quantum-chemical calculations at PBE0 and CCSD(T) levels. Photolysis with visible light led to irreversible transformation of the initial species to a ring-open structure. Detailed computational analysis of energy and magnetic resonance parameters of possible reaction products justified formation of pent-3-en-1-yne radical cation (presumably, a (Z)-isomer). This conclusion was also supported by the effect of specific deuteration.

Double slip effects of Magnetohydrodynamic (MHD) boundary layer flow over an exponentially stretching sheet with radiation, heat source and chemical reaction

NASA Astrophysics Data System (ADS)

Shaharuz Zaman, Azmanira; Aziz, Ahmad Sukri Abd; Ali, Zaileha Md

2017-09-01

The double slips effect on the magnetohydrodynamic boundary layer flow over an exponentially stretching sheet with suction/blowing, radiation, chemical reaction and heat source is presented in this analysis. By using the similarity transformation, the governing partial differential equations of momentum, energy and concentration are transformed into the non-linear ordinary equations. These equations are solved using Runge-Kutta-Fehlberg method with shooting technique in MAPLE software environment. The effects of the various parameter on the velocity, temperature and concentration profiles are graphically presented and discussed.

Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment

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

Meng, Da; Zheng, Bin; Lin, Guang

2014-08-29

We have developed efficient numerical algorithms for the solution of 3D steady-state Poisson-Nernst-Planck equations (PNP) with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are discretized by finite difference scheme and solved iteratively by Gummel method with relaxation. The Nernst-Planck equations are transformed into Laplace equations through the Slotboom transformation. Algebraic multigrid method is then applied to efficiently solve the Poisson equation and the transformed Nernst-Planck equations. A novel strategy for calculating excess chemical potentials through fast Fourier transforms is proposed which reduces computational complexity from O(N2) to O(NlogN) where N is themore » number of grid points. Integrals involving Dirac delta function are evaluated directly by coordinate transformation which yields more accurate result compared to applying numerical quadrature to an approximated delta function. Numerical results for ion and electron transport in solid electrolyte for Li ion batteries are shown to be in good agreement with the experimental data and the results from previous studies.« less