Deliquescence and efflorescence of small particles.

PubMed

McGraw, Robert; Lewis, Ernie R

2009-11-21

We examine size-dependent deliquescence/efflorescence phase transformation for particles down to several nanometers in size. Thermodynamic properties of inorganic salt particles, coated with aqueous solution layers of varying thickness and surrounded by vapor, are analyzed. A thin layer criterion (TLC) is introduced to define a limiting deliquescence relative humidity (RH(D)) for small particles. This requires: (1) equality of chemical potentials between salt in an undissolved core, and thin adsorbed solution layer, and (2) equality of chemical potentials between water in the thin layer and vapor phase. The usual bulk deliquescence conditions are recovered in the limit of large dry particle size. Nanosize particles are found to deliquesce at relative humidity just below the RH(D) on crossing a nucleation barrier, located at a critical solution layer thickness. This barrier vanishes precisely at the RH(D) defined by the TLC. Concepts and methods from nucleation theory including the kinetic potential, self-consistent nucleation theory, nucleation theorems, and the Gibbs dividing surface provide theoretical foundation and point to unifying features of small particle deliquescence/efflorescence processes. These include common thermodynamic area constructions, useful for interpretation of small particle water uptake measurements, and a common free-energy surface, with constant RH cross sections describing deliquescence and efflorescence related through the nucleation theorem.

Chemical reactivity parameters (HSAB) applied to magma evolution and ore formation

NASA Astrophysics Data System (ADS)

Vigneresse, Jean-Louis

2012-11-01

Magmas are commonly described through the usual content of 10 major oxides. This requires a complex dimensional plot. Concepts of hard-soft acid-base (HSAB) interactions allow estimating chemical reactivity of elements, such as electronegativity, i.e. the chemical potential changed of sign, hardness and electrophilicity. For complex system, those values result from equalization methods, i.e. the equalization of the respective chemical potentials, or from ab-initio computations through density functional theory (DFT). They help to characterize silicate magmas by a single value describing their reactivity. Principles of minimum electrophilicity (mEP), maximum hardness (MHP) and minimum polarizability (mPP) indicate trends towards regions of higher stability. Those parameters are plotted within a fitness landscape diagram, highlighting toward which principle reactions trend. Major oxides, main minerals and magmas determine the respective fields in which evolve natural rocks. Three poles are identified, represented by silica and alkalis, whereas oxidation forms the third trend. Mantle-derived rocks show a large variation in electrophilicity compared to hardness. They present all characters of a closed chemical system, being simply described by the free Gibbs energy. Conversely, rocks contaminated within the continental crust show a large variation in hardness between a silica pole and an alkaline, defining two separate trends. The trends show the character of an open chemical system, requiring a Grand Potential description (i.e. taking into account the difference in chemical potential). The terms open and closed systems refer to thermodynamical description, implying contamination for the crust and recycling for the mantle. The specific role of alkalis contrasts with other cations, pointing to their behavior in modifying silicate polymer structures. A second application deals with the reactivity of the melt and its fluid phase. It leads to a better understanding on the mechanisms that control sequestration and transport of metals within the different phases during igneous activity. Based on high gas/melt partitioning for metals and similar reactivity, the gaseous phase is more attractive for metals than silicate melts. The presence of halogens in the fluid phase tends to reinforce hardness, making the fluid phase attractive for hard metals such as Sn or W. Conversely, the presence of S decreases hardness of the fluid phase that becomes attractive for soft metals such as Au, Ag and Cu.

The origin, composition and history of cometary ices from spectroscopic studies

NASA Technical Reports Server (NTRS)

Allamandola, L. J.

1989-01-01

The spectroscopic analysis of pristine cometary material provides a very important probe of the chemical identity of the material as well as of the physical and chemical conditions which prevailed during the comet's history. Concerning classical spectroscopy, the spectral regions which will most likely prove most useful are the infrared, the visible and ultraviolet. Newer spectroscopic techniques which have the potential to provide equally important information include nuclear magnetic resonance (NMR) and electron spin resonance (ESR). Each technique is summarized with emphasis placed on the kind of information which can be obtained.

Chemical composition of cosmic rays with Z greater than or equal to 30 and E greater than or equal to 325 MeV/N

NASA Technical Reports Server (NTRS)

Binns, W. R.; Fernandez, J. I.; Israel, M. H.; Klarmann, J.; Maehl, R. C.; Mewaldt, R. A.

1974-01-01

Results are presented on the chemical composition of VVH cosmic rays from a series of six high-altitude balloon flights of a large-area, high-resolution electronic detector. The charge composition in the 32 less than or equal to Z less than or equal to 45 interval is found to be inconsistent with S-process nucleosynthesis. The energy spectrum of particles with Z greater than or equal to 32 between 600 and 1500 MeV/N at the top of the atmosphere is measured and is found to be consistent with the 25 less than or equal to Z less than or equal to 27 group within experimental error.

Burden of Cancer from Chemicals in North Carolina Drinking Water

NASA Astrophysics Data System (ADS)

DeFelice, N.

2013-12-01

Monitoring programs required by the U.S. Safe Drinking Water Act (SDWA) currently do not consider potential differences in chemical exposure patterns and human health risks. Rather, U.S. agencies establish monitoring requirements based on the type of water system and the number of people the system serves; within categories of systems, all potentially carcinogenic chemicals must be monitored with equal frequency, regardless of the potential level of risk these chemicals pose. To inform future policies concerning contaminant monitoring under the SDWA, we examined the potential health threats in North Carolina from the 34 carcinogenic chemicals covered under the SDWA. We analyzed reported contaminant concentration data for all community water systems (CWSs) for the years 1998-2011. We employed an attributable fraction approach that uses probabilistic inputs to evaluate the percent of cancer cases that may be attributable to chemical exposure in drinking water. We found that cancer risks are dominated by 3 of the 34 chemicals and chemical classes (total trihalomethanes (TTHMs), arsenic and gross alpha particles); all other chemicals contribute to less than one cancer case per year in the state. We showed that around 840 cases of cancer annually (2% of annual cancer cases) are attributable to contaminated drinking water. The majority cases are due to TTHMs, arsenic and gross alpha particles, which contributed 810 (95% CI 560-1,280), 14 (95% CI 3 -32), and 13 (95% CI 2-48) cases, respectively. Sixty-seven counties had annual cancer rates higher than 1 in 10,000 attributable to community water systems. Annual cancer rate attributable to chemicals found in drinking water that are regulated under the safe drinking water act.

Chemical alternatives assessment: the case of flame retardants.

PubMed

Howard, Gregory J

2014-12-01

Decisions on chemical substitution are made rapidly and by many stakeholders; these decisions may have a direct impact on consumer exposures, and, when a hazard exists, to consumer risks. Flame retardants (FRs) represent particular challenges, including very high production volumes, designed-in persistence, and often direct consumer exposure. Newer FR products, as with other industrial chemicals, typically lack data on hazard and exposure, and in many cases even basic information on structure and use in products is unknown. Chemical alternatives assessment (CAA) provides a hazard-focused approach to distinguishing between possible substitutions; variations on this process are used by several government and numerous corporate entities. By grouping chemicals according to functional use, some information on exposure potential can be inferred, allowing for decisions based on those hazard properties that are most distinguishing. This approach can help prevent the "regrettable substitution" of one chemical with another of equal, or even higher, risk. Copyright © 2014 Elsevier Ltd. All rights reserved.

Interface Superconductivity in Cuprates Defies Fermi-Liquid Description

DOE PAGES

Radović, Zoran; Vanević, Mihajlo; Wu, Jie; ...

2016-07-26

La 2-xSr xCuO 4/La 2CuO 4 bilayers show interface superconductivity that originates from accumulation and depletion of mobile charge carriers across the interface. Surprisingly, the doping level can be varied broadly (within the interval 0.15 < x < 0.47) without affecting the transition temperature, which stays essentially constant and equal to that in optimally doped material, T c ≈ 40 K. Here we argue that this finding implies that doping up to the optimum level does not shift the chemical potential, unlike in ordinary Fermi liquids. Lastly, we discuss possible physical scenarios that can give doping-independent chemical potential in themore » pseudogap regime: electronic phase separation, formation of charge-density waves, strong Coulomb interactions, or self-trapping of mobile charge carriers.« less

Application of the Double-Tangent Construction of Coexisting Phases to Any Type of Phase Equilibrium for Binary Systems Modeled with the Gamma-Phi Approach

ERIC Educational Resources Information Center

Jaubert, Jean-Noël; Privat, Romain

2014-01-01

The double-tangent construction of coexisting phases is an elegant approach to visualize all the multiphase binary systems that satisfy the equality of chemical potentials and to select the stable state. In this paper, we show how to perform the double-tangent construction of coexisting phases for binary systems modeled with the gamma-phi…

A potential half-Heusler thermoelectric material ScAuSn: A first principle study

NASA Astrophysics Data System (ADS)

Joshi, H.; Rai, D. P.; Thapa, R. K.

2018-04-01

Density Functional Theory along with semi classical Boltzmann transport theory have been applied to study the electronic and thermoelectric property of the Heusler alloy ScAuSn. It has been found that ScAuSn is an indirect band gap semiconductor with a gap of 0.344 eV. The thermoelectric properties such as electrical conductivity (σ), Seebeck coefficient (S), electronic thermal conductivity (κ) etc. are reported as a function of chemical potential in the region ± 2.0 eV, with respect to constant temperature. The calculated ZT value is almost equal to 1, thus making ScAuSn a potential thermoelectric candidate.

Method for the simultaneous preparation of radon-211, xenon-125, xenon-123, astatine-211, iodine-125 and iodine-123

DOEpatents

Mirzadeh, S.; Lambrecht, R.M.

1985-07-01

The invention relates to a practical method for commercially producing radiopharmaceutical activities and, more particularly, relates to a method for the preparation of about equal amount of Radon-211 (/sup 211/Rn) and Xenon-125 (/sup 125/Xe) including a one-step chemical procedure following an irradiation procedure in which a selected target of Thorium (/sup 232/Th) or Uranium (/sup 238/U) is irradiated. The disclosed method is also effective for the preparation in a one-step chemical procedure of substantially equal amounts of high purity /sup 123/I and /sup 211/At. In one preferred arrangement of the invention almost equal quantities of /sup 211/Rn and /sup 125/Xe are prepared using a onestep chemical procedure in which a suitably irradiated fertile target material, such as thorium-232 or uranium-238, is treated to extract those radionuclides from it. In the same one-step chemical procedure about equal quantities of /sup 211/At and /sup 123/I are prepared and stored for subsequent use. In a modified arrangement of the method of the invention, it is practiced to separate and store about equal amounts of only /sup 211/Rn and /sup 125/Xe, while preventing the extraction or storage of the radionuclides /sup 211/At and /sup 123/I.

77 FR 16679 - Emergency Planning and Notification; Emergency Planning and List of Extremely Hazardous...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-22

...The U.S. Environmental Protection Agency (EPA or the Agency) is taking final action to revise the manner for applying the threshold planning quantities (TPQs) for those extremely hazardous substances (EHSs) that are non-reactive solid chemicals in solution. This revision allows facilities subject to the Emergency Planning requirements that have a non-reactive solid EHS in solution, to first multiply the amount of the solid chemical in solution on-site by 0.2 before determining if this quantity equals or exceeds the lower published TPQ. This change is based on data that shows less potential for non-reactive solid chemicals in solution to remain airborne and dispersed beyond a facility's fence line in the event of an accidental release. Previously, EPA assumed that 100% of non-reactive solid chemicals in solution could become airborne and dispersed beyond the fenceline in the event of an accidental release.

Hawking radiation from charged black holes via gauge and gravitational anomalies.

PubMed

Iso, Satoshi; Umetsu, Hiroshi; Wilczek, Frank

2006-04-21

Extending the method of Robinson and Wolczek, we show that in order to avoid a breakdown of general covariance and gauge invariance at the quantum level the total flux of charge and energy in each outgoing partial wave of a charged quantum field in a Reissner-Nordström black hole background must be equal to that of a (1 + 1)-dimensional blackbody at the Hawking temperature with the appropriate chemical potential.

Ethylene-Vapor Optrodes

NASA Technical Reports Server (NTRS)

Tabacco, Mary Beth; Zhou, Quan

1993-01-01

Porous optical fibers include sensing regions filled with reagents. Optical-fiber chemical sensors (optrodes) developed to measure concentrations of ethylene in air in enclosed artificial plant-growth environments. Such measurements needed because ethylene acts as plant-growth hormone affecting growth at concentrations less than or equal to 20 parts per billion. Optrodes small, but exhibit sensitivities comparable to those of larger instruments. Operated safely in potentially explosive atmospheres and neither cause, nor susceptible to, electrical interference at suboptical frequencies.

Comparing the clastogenic potential of atrazine with caffeine using Chinese hamster ovary (CHO) cells.

PubMed

Rayburn, A L; Bouma, J; Northcott, C A

2001-04-08

The agronomically important herbicide atrazine has been reported to cause damage to animal chromosomes at levels of atrazine found contaminating drinking water supplies. While documenting potential chromosome damage is important it is equally important to compare the damage with the potential consequences of compounds readily found in our food and water supply. In this study atrazine and caffeine, a ubiquitous food additive, were compared at equal levels and at real exposure levels for their ability to damage animals chromosomes in cell culture. Nuclei and chromosomes from treated and control cells were analyzed by flow cytometry. At extremely low levels, atrazine was found to be a more potent clastogen. Caffeine had no effect on the chromosomes at the lower levels. Both chemicals were genotoxic at the potential exposure levels with caffeine being more disruptive than atrazine. Atrazine appears to be a more potent damaging agent than caffeine at similar levels of exposure; however, the levels of caffeine one is exposed to during everyday life appears to be more damaging on the endpoints analyzed in this study than the levels of atrazine found contaminating water supplies. The advantages and limitations of whole cell clasotgenicity are also presented in light of these results.

Antioxidants as potential medical countermeasures for chemical warfare agents and toxic industrial chemicals.

PubMed

McElroy, Cameron S; Day, Brian J

2016-01-15

The continuing horrors of military conflicts and terrorism often involve the use of chemical warfare agents (CWAs) and toxic industrial chemicals (TICs). Many CWA and TIC exposures are difficult to treat due to the danger they pose to first responders and their rapid onset that can produce death shortly after exposure. While the specific mechanism(s) of toxicity of these agents are diverse, many are associated either directly or indirectly with increased oxidative stress in affected tissues. This has led to the exploration of various antioxidants as potential medical countermeasures for CWA/TIC exposures. Studies have been performed across a wide array of agents, model organisms, exposure systems, and antioxidants, looking at an almost equally diverse set of endpoints. Attempts at treating CWAs/TICs with antioxidants have met with mixed results, ranging from no effect to nearly complete protection. The aim of this commentary is to summarize the literature in each category for evidence of oxidative stress and antioxidant efficacy against CWAs and TICs. While there is great disparity in the data concerning methods, models, and remedies, the outlook on antioxidants as medical countermeasures for CWA/TIC management appears promising. Copyright © 2015 Elsevier Inc. All rights reserved.

Work fluctuations for Bose particles in grand canonical initial states.

PubMed

Yi, Juyeon; Kim, Yong Woon; Talkner, Peter

2012-05-01

We consider bosons in a harmonic trap and investigate the fluctuations of the work performed by an adiabatic change of the trap curvature. Depending on the reservoir conditions such as temperature and chemical potential that provide the initial equilibrium state, the exponentiated work average (EWA) defined in the context of the Crooks relation and the Jarzynski equality may diverge if the trap becomes wider. We investigate how the probability distribution function (PDF) of the work signals this divergence. It is shown that at low temperatures the PDF is highly asymmetric with a steep fall-off at one side and an exponential tail at the other side. For high temperatures it is closer to a symmetric distribution approaching a Gaussian form. These properties of the work PDF are discussed in relation to the convergence of the EWA and to the existence of the hypothetical equilibrium state to which those thermodynamic potential changes refer that enter both the Crooks relation and the Jarzynski equality.

Acute Lethality of Inhaled Hydrogen Cyanide in the Laboratory Rat: Impact of Concentration x Time Profile and Evaluation of the Predictivity of Toxic Load Models

DTIC Science & Technology

2013-05-03

public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions...AVAILABILITY STATEMENT Approved for public release; distribution is unlimited. 13. SUPPLEMENTARY NOTES 14. ABSTRACT Toxic load models are mathematical...equal). The Department of Defense (DOD) (2005) publication “Potential Military Chemical/Biological Agents and Compounds” currently uses the toxic load

Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems.

PubMed

Kański, Michał; Maciążek, Dawid; Postawa, Zbigniew; Ashraf, Chowdhury M; van Duin, Adri C T; Garrison, Barbara J

2018-01-18

Molecular dynamics (MD) simulations continue to make important contributions to understanding chemical and physical processes. Concomitant with the growth of MD simulations is the need to have interaction potentials that both represent the chemistry of the system and are computationally efficient. We propose a modification to the ReaxFF potential for carbon and hydrogen that eliminates the time-consuming charge equilibration, eliminates the acknowledged flaws of the electronegativity equalization method, includes an expanded training set for condensed phases, has a repulsive wall for simulations of energetic particle bombardment, and is compatible with the LAMMPS code. This charge-implicit ReaxFF potential is five times faster than the conventional ReaxFF potential for a simulation of keV particle bombardment with a sample size of over 800 000 atoms.

On the electrophilic character of molecules through its relation with electronegativity and chemical hardness.

PubMed

Islam, Nazmul; Ghosh, Dulal C

2012-01-01

Electrophilicity is an intrinsic property of atoms and molecules. It probably originates logistically with the involvement in the physical process of electrostatics of soaked charge in electronic shells and the screened nuclear charge of atoms. Motivated by the existing view of conceptual density functional theory that similar to electronegativity and hardness equalization, there should be a physical process of equalization of electrophilicity during the chemical process of formation of hetero nuclear molecules, we have developed a new theoretical scheme and formula for evaluating the electrophilicity of hetero nuclear molecules. A comparative study with available bench marking reveals that the hypothesis of electrophilicity and equalization, and the present method of evaluating equalized electrophilicity, are scientifically promising.

On the Electrophilic Character of Molecules Through Its Relation with Electronegativity and Chemical Hardness

PubMed Central

Islam, Nazmul; Ghosh, Dulal C.

2012-01-01

Electrophilicity is an intrinsic property of atoms and molecules. It probably originates logistically with the involvement in the physical process of electrostatics of soaked charge in electronic shells and the screened nuclear charge of atoms. Motivated by the existing view of conceptual density functional theory that similar to electronegativity and hardness equalization, there should be a physical process of equalization of electrophilicity during the chemical process of formation of hetero nuclear molecules, we have developed a new theoretical scheme and formula for evaluating the electrophilicity of hetero nuclear molecules. A comparative study with available bench marking reveals that the hypothesis of electrophilicity and equalization, and the present method of evaluating equalized electrophilicity, are scientifically promising. PMID:22408445

Virtual screening and pharmacophore design for a novel theoretical inhibitor of macrophage stimulating factor as a metastatic agent.

PubMed

Torktaz, Ibrahim; Mohamadhashem, Faezeh; Esmaeili, Abolghasem; Behjati, Mohaddeseh; Sharifzadeh, Sara

2013-01-01

Metastasis is a crucial aspect of cancer. Macrophage stimulating protein (MSP) is a single chain protein and can be cleaved by serum proteases. MSP has several roles in metastasis. In this in silico study, MSP as a metastatic agent was considered as a drug target. Crystallographic structure of MSP was retrieved from protein data bank. To find a chemical inhibitor of MSP, a library of KEGG compounds was screened and 1000 shape complemented ligands were retrieved with FindSite algorithm. Molegro Virtual Docker (MVD) software was used for docking simulation of shape complemented ligands against MSP. Moldock score was used as scoring function for virtual screening and potential inhibitors with more negative binding energy were obtained. PLANS scoring function was used for revaluation of virtual screening data. The top found chemical had binding affinity of -183.55 based on MolDock score and equal to -66.733 PLANTs score to MSP structure. Based on pharmacophore model of potential inhibitor, this study suggests that the chemical which was found in this research and its derivate can be used for subsequent laboratory studies.

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

PubMed Central

Christensen, Anders S.; Elstner, Marcus; Cui, Qiang

2015-01-01

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets. PMID:26328834

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

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

Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Elstner, Marcus

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculatedmore » at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.« less

Relative source allocation of TDI to drinking water for derivation of a criterion for chloroform: a Monte-Carlo and multi-exposure assessment.

PubMed

Niizuma, Shun; Matsui, Yoshihiko; Ohno, Koichi; Itoh, Sadahiko; Matsushita, Taku; Shirasaki, Nobutaka

2013-10-01

Drinking water quality standard (DWQS) criteria for chemicals for which there is a threshold for toxicity are derived by allocating a fraction of tolerable daily intake (TDI) to exposure from drinking water. We conducted physiologically based pharmacokinetic model simulations for chloroform and have proposed an equation for total oral-equivalent potential intake via three routes (oral ingestion, inhalation, and dermal exposures), the biologically effective doses of which were converted to oral-equivalent potential intakes. The probability distributions of total oral-equivalent potential intake in Japanese people were estimated by Monte Carlo simulations. Even when the chloroform concentration in drinking water equaled the current DWQS criterion, there was sufficient margin between the intake and the TDI: the probability that the intake exceeded TDI was below 0.1%. If a criterion that the 95th percentile estimate equals the TDI is regarded as both providing protection to highly exposed persons and leaving a reasonable margin of exposure relative to the TDI, then the chloroform drinking water criterion could be a concentration of 0.11mg/L. This implies a daily intake equal to 34% of the TDI allocated to the oral intake (2L/d) of drinking water for typical adults. For the highly exposed persons, inhalation exposure via evaporation from water contributed 53% of the total intake, whereas dermal absorption contributed only 3%. Copyright © 2013 Elsevier Inc. All rights reserved.

21 CFR 165.110 - Bottled water.

Code of Federal Regulations, 2014 CFR

2014-04-01

.... (3) Physical quality. Bottled water shall, when a composite of analytical units of equal volume from.... 1 (4) Chemical quality. (i)(A) Bottled water shall, when a composite of analytical units of equal... bottled water, when a composite of analytical units of equal volume from a sample is examined by the...

Comparison of test methods to screen for residual chemical contamination on medical device surfaces.

PubMed

Kulkarni, Prachi; Shoff, Megan; Lucas, Anne

2012-01-01

Reprocessing medical devices involves several steps including cleaning and disinfection or sterilization. Chemical residuals can occur at various stages of reprocessing. These residues could interfere with device function and potentially harm patients. These solutions are composed of a combination of various chemicals and their residues are highly diluted post rinsing, therefore, it is difficult to find a sensitive and rapid method to detect toxicity due to chemical residues. This study focused on (1) finding the levels of residues that are cytotoxic using two mammalian cell lines and Daphnia magna, and (2) evaluating two test methods, Total Organic Carbon (TOC) and the Luminescent Bacteria Test (LBT), to measure residual chemicals levels. The two mammalian cell lines were equal in their cytotoxicity responses. However, Daphnia were more sensitive to some chemical residue than the two mammalian cell lines. TOC and LBT were able to detect the presence of residue well below the levels that were determined to cause mammalian cytotoxicity. LBT was more sensitive for some chemicals and TOC for others, both in solution and in simulated cleaning and rinsing for the limited number of solutions tested in this study.

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

DOE PAGES

Teichert, Gregory H.; Gunda, N. S. Harsha; Rudraraju, Shiva; ...

2016-12-18

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energymore » data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. As a result, spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.« less

Selection and preliminary evaluation of three structures as potential solid conductors of alkali ions: Two hollandites, a titanate, and a tungstate

NASA Technical Reports Server (NTRS)

Singer, J.; Kautz, H. E.; Fielder, W. L.; Fordyce, J. S.

1973-01-01

Utilization of crystal-chemical criteria has suggested three structure types in which alkali ions may be mobile: (1)hollandites K(x)Mg(x/2)Ti(8-x/2)O16 and K(x)Al(x)Ti(8-x)O16 for 1.6 less than or equal to x less than or equal to 2.0 tungstate K2W4013; and (3) sodium hexatitante Na2Ti6O13. Each is a tunnel structure. An electrical screening procedure, previously tested on beta-alumina, has indicated high K(+) ion mobility in the hollandites and in the tungstate, but not in the hexatitanate. Specimens were polycrystalline disks near 90 percent of theoretical density. The ac conductivity calculated from dielectric and capacitance measurements has been attributed to ion mobility. This ac conductivity was up to 0.01/ohm-cm for hollandites and about 0.0001/ohm-cm for the tungstate, with approximate activation energies of 21 to 25 and 16 kJ/mole (5 to 6 and 4 kcal/mole), respectively. Electronic conduction and chemical reactivity have eliminated the tungstate from further consideration. The hollandites have been considered worthy of further development and evaluation.

Friedberg-Lee model at finite temperature and density

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

Mao Hong; CCAST; Yao Minjie

2008-06-15

The Friedberg-Lee model is studied at finite temperature and density. By using the finite temperature field theory, the effective potential of the Friedberg-Lee model and the bag constant B(T) and B(T,{mu}) have been calculated at different temperatures and densities. It is shown that there is a critical temperature T{sub C}{approx_equal}106.6 MeV when {mu}=0 MeV and a critical chemical potential {mu}{approx_equal}223.1 MeV for fixing the temperature at T=50 MeV. We also calculate the soliton solutions of the Friedberg-Lee model at finite temperature and density. It turns out that when T{<=}T{sub C} (or {mu}{<=}{mu}{sub C}), there is a bag constant B(T) [ormore » B(T,{mu})] and the soliton solutions are stable. However, when T>T{sub C} (or {mu}>{mu}{sub C}) the bag constant B(T)=0 MeV [or B(T,{mu})=0 MeV] and there is no soliton solution anymore, therefore, the confinement of quarks disappears quickly.« less

Greg Wilson, D.Sc. | NREL

Science.gov Websites

Chemical Engineering from Washington University in St. Louis and a B.S. in Chemical Engineering from the Number 6,284,384. Gregory M. Wilson, et al., "Pressure Equalization System for Chemical Vapor

EPCRA Instructions to the Tier II Emergency and Hazardous Chemical Inventory Form

EPA Pesticide Factsheets

The form is required for Tier Two reporting of hazardous chemicals in quantities equal to or greater than established threshold amounts. Sections include chemical description, hazard categories from both EPA and OSHA, and storage details.

A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon.

PubMed

Trinh, T T; van Erp, T S; Bedeaux, D; Kjelstrup, S; Grande, C A

2015-03-28

Thermodynamic equilibrium for adsorption means that the chemical potential of gas and adsorbed phase are equal. A precise knowledge of the chemical potential is, however, often lacking, because the activity coefficient of the adsorbate is not known. Adsorption isotherms are therefore commonly fitted to ideal models such as the Langmuir, Sips or Henry models. We propose here a new procedure to find the activity coefficient and the equilibrium constant for adsorption which uses the thermodynamic factor. Instead of fitting the data to a model, we calculate the thermodynamic factor and use this to find first the activity coefficient. We show, using published molecular simulation data, how this procedure gives the thermodynamic equilibrium constant and enthalpies of adsorption for CO2(g) on graphite. We also use published experimental data to find similar thermodynamic properties of CO2(g) and of CH4(g) adsorbed on activated carbon. The procedure gives a higher accuracy in the determination of enthalpies of adsorption than ideal models do.

Protein-solvent preferential interactions, protein hydration, and the modulation of biochemical reactions by solvent components.

PubMed

Timasheff, Serge N

2002-07-23

Solvent additives (cosolvents, osmolytes) modulate biochemical reactions if, during the course of the reaction, there is a change in preferential interactions of solvent components with the reacting system. Preferential interactions can be expressed in terms of preferential binding of the cosolvent or its preferential exclusion (preferential hydration). The driving force is the perturbation by the protein of the chemical potential of the cosolvent. It is shown that the measured change of the amount of water in contact with protein during the course of the reaction modulated by an osmolyte is a change in preferential hydration that is strictly a measure of the cosolvent chemical potential perturbation by the protein in the ternary water-protein-cosolvent system. It is not equal to the change in water of hydration, because water of hydration is a reflection strictly of protein-water forces in a binary system. There is no direct relation between water of preferential hydration and water of hydration.

Virtual Screening and Pharmacophore Design for a Novel Theoretical Inhibitor of Macrophage Stimulating Factor as a Metastatic Agent

PubMed Central

Torktaz, Ibrahim; Mohamadhashem, Faezeh; Esmaeili, Abolghasem; Behjati, Mohaddeseh; Sharifzadeh, Sara

2013-01-01

Introduction: Metastasis is a crucial aspect of cancer. Macrophage stimulating protein (MSP) is a single chain protein and can be cleaved by serum proteases. MSP has several roles in metastasis. In this in silico study, MSP as a metastatic agent was considered as a drug target. Methods: Crystallographic structure of MSP was retrieved from protein data bank. To find a chemical inhibitor of MSP, a library of KEGG compounds was screened and 1000 shape complemented ligands were retrieved with FindSite algorithm. Molegro Virtual Docker (MVD) software was used for docking simulation of shape complemented ligands against MSP. Moldock score was used as scoring function for virtual screening and potential inhibitors with more negative binding energy were obtained. PLANS scoring function was used for revaluation of virtual screening data. Results: The top found chemical had binding affinity of -183.55 based on MolDock score and equal to -66.733 PLANTs score to MSP structure. Conclusion: Based on pharmacophore model of potential inhibitor, this study suggests that the chemical which was found in this research and its derivate can be used for subsequent laboratory studies. PMID:24163807

The importance of the external potential on group electronegativity.

PubMed

Leyssens, Tom; Geerlings, Paul; Peeters, Daniel

2005-11-03

The electronegativity of groups placed in a molecular environment is obtained using CCSD calculations of the electron affinity and ionization energy. A point charge model is used as an approximation of the molecular environment. The electronegativity values obtained in the presence of a point charge model are compared to the isolated group property to estimate the importance of the external potential on the group's electronegativity. The validity of the "group in molecule" electronegativities is verified by comparing EEM (electronegativity equalization method) charge transfer values to the explicitly calculated natural population analysis (NPA) ones, as well as by comparing the variation in electronegativity between the isolated functional group and the functional group in the presence of a modeled environment with the variation based on a perturbation expansion of the chemical potential.

It is time to develop ecological thresholds of toxicological concern to assist environmental hazard assessment.

PubMed

Belanger, Scott E; Sanderson, Hans; Embry, Michelle R; Coady, Katie; DeZwart, Dick; Farr, Brianna A; Gutsell, Steve; Halder, Marlies; Sternberg, Robin; Wilson, Peter

2015-12-01

The threshold of toxicological concern (TTC) concept is well established for assessing human safety of food-contact substances and has been reapplied for a variety of endpoints, including carcinogenicity, teratogenicity, and reproductive toxicity. The TTC establishes an exposure level for chemicals below which no appreciable risk to human health or the environment is expected, based on a de minimis value for toxicity identified for many chemicals. Threshold of toxicological concern approaches have benefits for screening-level risk assessments, including the potential for rapid decision-making, fully utilizing existing knowledge, reasonable conservativeness for chemicals used in lower volumes (low production volume chemicals (e.g., < 1 t/yr), and reduction or elimination of unnecessary animal tests. Higher production volume chemicals (>1 t/yr) would in principle always require specific information because of the presumed higher exposure potential. The TTC approach has found particular favor in the assessment of chemicals used in cosmetics and personal care products, as well as other chemicals traditionally used in low volumes. Use of the TTC in environmental safety is just beginning, and initial attempts are being published. Key questions focus on hazard extrapolation of diverse taxa across trophic levels, importance of mode of action, and whether safe concentrations for ecosystems estimated from acute or chronic toxicity data are equally useful and in what contexts. The present study provides an overview of the theoretical basis for developing an ecological (eco)-TTC, with an initial exploration of chemical assessment and boundary conditions for use. An international collaboration under the International Life Sciences Institute Health and Environmental Sciences Institute has been established to address challenges related to developing and applying useful eco-TTC concepts. © 2015 SETAC.

Energy potential of the modified excess sludge

NASA Astrophysics Data System (ADS)

Zawieja, Iwona

2017-11-01

On the basis of the SCOD value of excess sludge it is possible to estimate an amount of energy potentially obtained during the methane fermentation process. Based on a literature review, it has been estimated that from 1 kg of SCOD it is possible to obtain 3.48 kWh of energy. Taking into account the above methane and energy ratio (i.e. 10 kWh/1Nm3 CH4), it is possible to determine the volume of methane obtained from the tested sludge. Determination of potential energy of sludge is necessary for the use of biogas as a source of power generators as cogeneration and ensure the stability of this type of system. Therefore, the aim of the study was to determine the energy potential of excess sludge subjected to the thermal and chemical disintegration. In the case of thermal disintegration, test was conducted in the low temperature 80°C. The reagent used for the chemical modification was a peracetic acid, which in an aqueous medium having strong oxidizing properties. The time of chemical modification was 6 hours. Applied dose of the reagent was 1.0 ml CH3COOOH/L of sludge. By subjecting the sludge disintegration by the test methods achieved an increase in the SCOD value of modified sludge, indicating the improvement of biodegradability along with a concomitant increase in their energy potential. The obtained experimental production of biogas from disintegrated sludge confirmed that it is possible to estimate potential intensity of its production. The SCOD value of 2576 mg O2/L, in the case of chemical disintegration, was obtained for a dose of 1.0 ml CH3COOH/L. For this dose the pH value was equal 6.85. In the case of thermal disintegration maximum SCOD value was 2246 mg O2/L obtained at 80°C and the time of preparation 6 h. It was estimated that in case of thermal disintegration as well as for the chemical disintegration for selected parameters, the potential energy for model digester of active volume of 5L was, respectively, 0.193 and 0,118 kWh.

Detecting multiple adulterants in dry milk using Raman chemical imaging

USDA-ARS?s Scientific Manuscript database

A Raman chemical imaging method was developed for detecting the presence of multiple chemical adulterants in dry milk powder. Four chemicals (ammonium sulfate, dicyandiamide, melamine, and urea) were added in equal concentrations, between 0.1% and 5.0%, to nonfat dry milk. An area of 25×25 mm2 for e...

In vitro bioassays for detecting dioxin-like activity--application potentials and limits of detection, a review.

PubMed

Eichbaum, Kathrin; Brinkmann, Markus; Buchinger, Sebastian; Reifferscheid, Georg; Hecker, Markus; Giesy, John P; Engwall, Magnus; van Bavel, Bert; Hollert, Henner

2014-07-15

Use of in vitro assays as screening tool to characterize contamination of a variety of environmental matrices has become an increasingly popular and powerful toolbox in the field of environmental toxicology. While bioassays cannot entirely substitute analytical methods such as gas chromatography-mass spectrometry (GC-MS), the increasing improvement of cell lines and standardization of bioassay procedures enhance their utility as bioanalytical pre-screening tests prior to more targeted chemical analytical investigations. Dioxin-receptor-based assays provide a holistic characterization of exposure to dioxin-like compounds (DLCs) by integrating their overall toxic potential, including potentials of unknown DLCs not detectable via e.g. GC-MS. Hence, they provide important additional information with respect to environmental risk assessment of DLCs. This review summarizes different in vitro bioassay applications for detection of DLCs and considers the comparability of bioassay and chemical analytically derived toxicity equivalents (TEQs) of different approaches and various matrices. These range from complex samples such as sediments through single reference to compound mixtures. A summary of bioassay derived detection limits (LODs) showed a number of current bioassays to be equally sensitive as chemical methodologies, but moreover revealed that most of the bioanalytical studies conducted to date did not report their LODs, which represents a limitation with regard to low potency samples. Copyright © 2014 Elsevier B.V. All rights reserved.

Molecular dynamics study of salt-solution interface: solubility and surface charge of salt in water.

PubMed

Kobayashi, Kazuya; Liang, Yunfeng; Sakka, Tetsuo; Matsuoka, Toshifumi

2014-04-14

The NaCl salt-solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt-solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt-solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.

40 CFR Appendix D to Part 300 - Appropriate Actions and Methods of Remedying Releases

Code of Federal Regulations, 2011 CFR

2011-07-01

... facultative lagoons. (C) Supported growth biological reactors. (D) Microbial biodegradation. (ii) Chemical...) Neutralization. (D) Equalization. (E) Chemical oxidation. (iii) Physical methods, including the following: (A...

A Nontoxic Polypeptide Oligomer with a Fungicide Potency under Agricultural Conditions Which Is Equal or Greater than That of Their Chemical Counterparts

PubMed Central

Monteiro, Sara; Carreira, Alexandra; Freitas, Regina; Pinheiro, Ana Margarida; Ferreira, Ricardo Boavida

2015-01-01

There are literally hundreds of polypeptides described in the literature which exhibit fungicide activity. Tens of them have had attempted protection by patent applications but none, as far as we are aware, have found application under real agricultural conditions. The reasons behind may be multiple where the sensitivity to the Sun UV radiation can come in first place. Here we describe a multifunctional glyco-oligomer with 210 kDa which is mainly composed by a 20 kDa polypeptide termed Blad that has been previously shown to be a stable intermediary product of β-conglutin catabolism. This oligomer accumulates exclusively in the cotyledons of Lupinus species, between days 4 and 12 after the onset of germination. Blad-oligomer reveals a plethora of biochemical properties, like lectin and catalytic activities, which are not unusual per si, but are remarkable when found to coexist in the same protein molecule. With this vast range of chemical characteristics, antifungal activity arises almost as a natural consequence. The biological significance and potential technological applications of Blad-oligomer as a plant fungicide to agriculture, its uniqueness stems from being of polypeptidic in nature, and with efficacies which are either equal or greater than the top fungicides currently in the market are addressed. PMID:25849076

Is ionizing radiation regulated more stringently than chemical carcinogens

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

Travis, C.C.; Pack, S.R.; Hattemer-Frey, H.A.

1989-04-01

It is widely believed that United States government agencies regulate exposure to ionizing radiation more stringently than exposure to chemical carcinogens. It is difficult to verify this perception, however, because chemical carcinogens and ionizing radiation are regulated using vastly different strategies. Chemical carcinogens are generally regulated individually. Regulators consider the risk of exposure to one chemical rather than the cumulative radiation exposure from all sources. Moreover, standards for chemical carcinogens are generally set in terms of quantities released or resultant environmental concentrations, while standards for ionizing radiation are set in terms of dose to the human body. Since chemicals andmore » ionizing radiation cannot be compared on the basis of equal dose to the exposed individual, standards regulating chemicals and ionizing radiation cannot be compared directly. It is feasible, however, to compare the two sets of standards on the basis of equal risk to the exposed individual, assuming that standards for chemicals and ionizing radiation are equivalent if estimated risk levels are equitable. This paper compares risk levels associated with current standards for ionizing radiation and chemical carcinogens. The authors do not attempt to determine whether either type of risk is regulated too stringently or not stringently enough but endeavor only to ascertain if ionizing radiation is actually regulated more strictly than chemical carcinogens.« less

Expansion Potentials for Exact Far-from-Equilibrium Spreading of Particles and Energy

DOE PAGES

Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

2015-12-01

We report that the rates at which energy and particle densities move to equalize arbitrarily large temperature and chemical potential differences in an isolated quantum system have an emergent thermodynamical description whenever energy or particle current commutes with the Hamiltonian. Concrete examples include the energy current in the 1D spinless fermion model with nearest-neighbor interactions (XXZ spin chain), energy current in Lorentz-invariant theories or particle current in interacting Bose gases in arbitrary dimension. Even far from equilibrium, these rates are controlled by state functions, which we call "expansion potentials", expressed as integrals of equilibrium Drude weights. This relation between nonequilibriummore » quantities and linear response implies non-equilibrium Maxwell relations for the Drude weights. Lastly, we verify our results via DMRG calculations for the XXZ chain.« less

Prediction of the developmental toxicity hazard potential of halogenated drinking water disinfection by-products tested by the in vitro hydra assay

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

Fu, L.J.; Johnson, E.M.; Newman, L.M.

A series of seven randomly selected potential halogenated water disinfection by-products were evaluated in vitro by the hydra assay to determine their developmental toxicity hazard potential. For six of the chemicals tested by this assay (dibromoacetonitrile; trichloroacetonitrile; 2-chlorophenol; 2,4,6-trichlorophenol; trichloroacetic acid; dichloroacetone) it was predicted that they would be generally equally toxic to both adult and embryonic mammals when studied by means of standard developmental toxicity teratology tests. However, the potential water disinfection by-product chloroacetic acid (CA) was determined to be over eight times more toxic to the embryonic developmental portion of the assay than it was to the adults.more » Because of this potential selectivity, CA is a high-priority item for developmental toxicity tests in pregnant mammals to confirm or refute its apparent unique developmental hazard potential and/or to establish a NOAEL by the route of most likely human exposure.« less

Considerations for designing chemical screening strategies in plant biology

PubMed Central

Serrano, Mario; Kombrink, Erich; Meesters, Christian

2015-01-01

Traditionally, biologists regularly used classical genetic approaches to characterize and dissect plant processes. However, this strategy is often impaired by redundancy, lethality or pleiotropy of gene functions, which prevent the isolation of viable mutants. The chemical genetic approach has been recognized as an alternative experimental strategy, which has the potential to circumvent these problems. It relies on the capacity of small molecules to modify biological processes by specific binding to protein target(s), thereby conditionally modifying protein function(s), which phenotypically resemble mutation(s) of the encoding gene(s). A successful chemical screening campaign comprises three equally important elements: (1) a reliable, robust, and quantitative bioassay, which allows to distinguish between potent and less potent compounds, (2) a rigorous validation process for candidate compounds to establish their selectivity, and (3) an experimental strategy for elucidating a compound's mode of action and molecular target. In this review we will discuss details of this general strategy and additional aspects that deserve consideration in order to take full advantage of the power provided by the chemical approach to plant biology. In addition, we will highlight some success stories of recent chemical screenings in plant systems, which may serve as teaching examples for the implementation of future chemical biology projects. PMID:25904921

Acute toxicity of fire-retardant and foam-suppressant chemicals to yalella azteca (Saussure)

USGS Publications Warehouse

McDonald, Susan F.; Hamilton, Steven J.; Buhl, Kevin J.; Heisinger, James F.

1997-01-01

Acute toxicity tests were conducted with Hyalella azteca Saussure (an amphipod) exposed in soft and hard waters to three fire retardants (Fire-Trol GTS-R, Fire-Trol LCG-R, and Phos-Chek D75-F) and two foam suppressants (Phos-Chek WD-881 and Silv-Ex). The chemicals were slightly to moderately toxic to amphipods. The most toxic chemical to amphipods in soft and hard water was Phos-Chek WD-881 (96-h mean lethal concentration [LC50] equal to 10 mg/L and 22 mg/L, respectively), and the least toxic chemical to amphipods in soft water was Fire-Trol GTS-R (96-h LC50 equal to 127 mg/L) and in hard water was Fire-Trol LCG-R (96-h LC50 equal to 535 mg/L). Concentrations of ammonia in tests with the three fire retardants and both water types were greater than reported LC50 values and probably were the major toxic component. Estimated un-ionized ammonia concentrations near the LC50 were frequently less than the reported LC50 ammonia concentrations for amphipods. The three fire retardants were more toxic in soft water than in hard water even though ammonia and un-ionized ammonia concentrations were higher in hard water tests than in soft water tests. The accidental entry of fire-fighting chemicals into aquatic environments could adversely affect aquatic invertebrates, thereby disrupting ecosystem function.

The C4H7+ cation. A theoretical investigation

NASA Technical Reports Server (NTRS)

Koch, W.; Liu, B.; DeFrees, D. J.

1988-01-01

The potential energy surface of the C4H7+ cation has been investigated with ab initio quantum chemical theory. Extended basis set calculations, including electronic correlation, show that cyclobutyl and cyclopropylcarbinyl cation are equally stable isomers. The saddle point connecting these isomers lies 0.6 kcal/mol above the minima. The global C4H7+ minimum corresponds to the 1-methylallyl cation, which is 9.0 kcal/mol more stable than the cyclobutyl and the cyclopropylcarbinyl cation and 9.5 kcal/mol below the 2-methylallyl cation. These results are in excellent agreement with experimental data.

Environmental Chemicals in an Urban Population of Pregnant Women and Their Newborns from San Francisco.

PubMed

Morello-Frosch, Rachel; Cushing, Lara J; Jesdale, Bill M; Schwartz, Jackie M; Guo, Weihong; Guo, Tan; Wang, Miaomiao; Harwani, Suhash; Petropoulou, Syrago-Styliani E; Duong, Wendy; Park, June-Soo; Petreas, Myrto; Gajek, Ryszard; Alvaran, Josephine; She, Jianwen; Dobraca, Dina; Das, Rupali; Woodruff, Tracey J

2016-11-15

Exposures to environmental pollutants in utero may increase the risk of adverse health effects. We measured the concentrations of 59 potentially harmful chemicals in 77 maternal and 65 paired umbilical cord blood samples collected in San Francisco during 2010-2011, including polychlorinated biphenyls (PCBs), organochlorine pesticides (OCPs), polybrominated diphenyl ethers (PBDEs), hydroxylated PBDEs (OH-PBDEs), and perfluorinated compounds (PFCs) in serum and metals in whole blood. Consistent with previous studies, we found evidence that concentrations of mercury (Hg) and lower-brominated PBDEs were often higher in umbilical cord blood or serum than in maternal samples (median cord:maternal ratio > 1), while for most PFCs and lead (Pb), concentrations in cord blood or serum were generally equal to or lower than their maternal pair (median cord:maternal ratio ≤ 1). In contrast to the conclusions of a recent review, we found evidence that several PCBs and OCPs were also often higher in cord than maternal serum (median cord:maternal ratio > 1) when concentrations are assessed on a lipid-adjusted basis. Our findings suggest that for many chemicals, fetuses may experience higher exposures than their mothers and highlight the need to characterize potential health risks and inform policies aimed at reducing sources of exposure.

New public QSAR model for carcinogenicity

PubMed Central

2010-01-01

Background One of the main goals of the new chemical regulation REACH (Registration, Evaluation and Authorization of Chemicals) is to fulfill the gaps in data concerned with properties of chemicals affecting the human health. (Q)SAR models are accepted as a suitable source of information. The EU funded CAESAR project aimed to develop models for prediction of 5 endpoints for regulatory purposes. Carcinogenicity is one of the endpoints under consideration. Results Models for prediction of carcinogenic potency according to specific requirements of Chemical regulation were developed. The dataset of 805 non-congeneric chemicals extracted from Carcinogenic Potency Database (CPDBAS) was used. Counter Propagation Artificial Neural Network (CP ANN) algorithm was implemented. In the article two alternative models for prediction carcinogenicity are described. The first model employed eight MDL descriptors (model A) and the second one twelve Dragon descriptors (model B). CAESAR's models have been assessed according to the OECD principles for the validation of QSAR. For the model validity we used a wide series of statistical checks. Models A and B yielded accuracy of training set (644 compounds) equal to 91% and 89% correspondingly; the accuracy of the test set (161 compounds) was 73% and 69%, while the specificity was 69% and 61%, respectively. Sensitivity in both cases was equal to 75%. The accuracy of the leave 20% out cross validation for the training set of models A and B was equal to 66% and 62% respectively. To verify if the models perform correctly on new compounds the external validation was carried out. The external test set was composed of 738 compounds. We obtained accuracy of external validation equal to 61.4% and 60.0%, sensitivity 64.0% and 61.8% and specificity equal to 58.9% and 58.4% respectively for models A and B. Conclusion Carcinogenicity is a particularly important endpoint and it is expected that QSAR models will not replace the human experts opinions and conventional methods. However, we believe that combination of several methods will provide useful support to the overall evaluation of carcinogenicity. In present paper models for classification of carcinogenic compounds using MDL and Dragon descriptors were developed. Models could be used to set priorities among chemicals for further testing. The models at the CAESAR site were implemented in java and are publicly accessible. PMID:20678182

Grand Canonical adaptive resolution simulation for molecules with electrons: A theoretical framework based on physical consistency

NASA Astrophysics Data System (ADS)

Delle Site, Luigi

2018-01-01

A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic properties of the quantum region are calculated at constant electronic chemical potential equal to that of the corresponding (large) bulk system treated at full quantum level. Instead, the exchange of molecules between the quantum region and the classical environment occurs at the chemical potential of the macroscopic thermodynamic conditions. The Grand Canonical Adaptive Resolution Scheme is proposed for the treatment of the classical environment; such an approach can treat the exchange of molecules according to first principles of statistical mechanics and thermodynamic. The overall scheme is build on the basis of physical consistency, with the corresponding definition of numerical criteria of control of the approximations implied by the coupling. Given the wide range of expertise required, this work has the intention of providing guiding principles for the construction of a well founded computational protocol for actual multiscale simulations from the electronic to the mesoscopic scale.

Color Superconductivity and Charge Neutrality in Yukawa Theory

NASA Astrophysics Data System (ADS)

Alford, Mark G.; Pangeni, Kamal; Windisch, Andreas

2018-02-01

It is generally believed that when Cooper pairing occurs between two different species of fermions, their Fermi surfaces become locked together so that the resultant state remains "neutral," with equal number densities of the two species, even when subjected to a chemical potential that couples to the difference in number densities. This belief is based on mean-field calculations in models with a zero-range interaction, where the anomalous self-energy is independent of energy and momentum. Following up on an early report of a deviation from neutrality in a Dyson-Schwinger calculation of color-flavor-locked quark matter, we investigate the neutrality of a two-species condensate using a Yukawa model which has a finite-range interaction. In a mean field calculation we obtain the full energy-momentum dependence of the self-energy and find that the energy dependence leads to a population imbalance in the Cooper-paired phase when it is stressed by a species-dependent chemical potential. This gives some support to the suggestion that the color-flavor-locked phase of quark matter might not be an insulator.

ASSESSING SUSCEPTIBILITY FROM EARLY-LIFE EXPOSURE TO CARCINOGENS

EPA Science Inventory

Cancer risks from childhood exposures to chemicals are generally analyzed using methods based upon exposure from adults, which assumes chemicals are equally potent for inducing risks at these different lifestages. Published literature was evaluated to determine whether there was...

Toxicity and taste: unequal chemical defences in a mimicry ring.

PubMed

Winters, Anne E; Wilson, Nerida G; van den Berg, Cedric P; How, Martin J; Endler, John A; Marshall, N Justin; White, Andrew M; Garson, Mary J; Cheney, Karen L

2018-06-13

Mimicry of warning signals is common, and can be mutualistic when mimetic species harbour equal levels of defence (Müllerian), or parasitic when mimics are undefended but still gain protection from their resemblance to the model (Batesian). However, whether chemically defended mimics should be similar in terms of toxicity (i.e. causing damage to the consumer) and/or unpalatability (i.e. distasteful to consumer) is unclear and in many studies remains undifferentiated. In this study, we investigated the evolution of visual signals and chemical defences in a putative mimicry ring of nudibranch molluscs. First, we demonstrated that the appearance of a group of red spotted nudibranchs molluscs was similar from the perspective of potential fish predators using visual modelling and pattern analysis. Second, using phylogenetic reconstruction, we demonstrated that this colour pattern has evolved multiple times in distantly related individuals. Third, we showed that these nudibranchs contained different chemical profiles used for defensive purposes. Finally, we demonstrated that although levels of distastefulness towards Palaemon shrimp remained relatively constant between species, toxicity levels towards brine shrimp varied significantly. We highlight the need to disentangle toxicity and taste when considering chemical defences in aposematic and mimetic species, and discuss the implications for aposematic and mimicry signal evolution. © 2018 The Author(s).

Is the hibiscus harlequin bug aposematic? The importance of testing multiple predators

PubMed Central

Fabricant, Scott A; Smith, Carolynn L

2014-01-01

Aposematism involves predators learning conspicuous signals of defended prey. However, prey species utilize a wide range of chemical (or physical) defenses, which are not likely to be equally aversive to all predators. Aposematism may therefore only be effective against a physiologically sensitive subset of potential predators, and this can only be identified through behavioral testing. We studied the emerging model organism Tectocoris diophthalmus (Heteroptera: Scutelleridae), an aposematically colored but weakly defended shieldback stinkbug, to test the efficacy of its defenses against a suite of predator types. We predicted the bugs' defenses would be ineffectual against both experienced and naïve birds but aversive to predaceous insects. Surprisingly, the opposite pattern was found. Both habituated wild passerines and naïve chickens avoided the bugs, the chickens after only one or two encounters. To avian predators, T. diophthalmus is aposematic. However, praying mantids showed no repellency, aversion, or toxicity associated with adult or juvenile bugs after multiple trials. Comparison with prior studies on mantids using bugs with chemically similar but more concentrated defenses underscores the importance of dose in addition to chemical identity in the efficacy of chemical defenses. Our results also emphasize the importance of behavioral testing with multiple ecologically relevant predators to understand selective pressures shaping aposematic signals and chemical defenses. PMID:24558567

40 CFR 370.12 - What hazardous chemicals must I report under this part?

Code of Federal Regulations, 2011 CFR

2011-07-01

... under OSHA HCS that is present at your facility equal to or above the applicable threshold specified in... required to have an MSDS and meets the definition of hazardous chemical under the OSHA regulations found at...

40 CFR 370.12 - What hazardous chemicals must I report under this part?

Code of Federal Regulations, 2010 CFR

2010-07-01

... under OSHA HCS that is present at your facility equal to or above the applicable threshold specified in... required to have an MSDS and meets the definition of hazardous chemical under the OSHA regulations found at...

Structural and optical properties of PbS thin films grown by chemical bath deposition

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

Seghaier, S.; Kamoun, N.; Guasch, C.

2007-09-19

Lead sulphide thin films are grown on glass substrates at various deposition times tD, in the range of 40-60 min per step of 2 min, using the chemical bath deposition technique. X-ray diffraction and atomic force microscopy are used to characterize the film structure. The surface composition is analysed by Auger electron spectroscopy. It appears that the as-prepared thin films are polycrystalline with cubic structure. Nanometric scale crystallites are uniformly distributed on the surface. They exhibit almost a stoechiometric composition with a [Pb]/[S] ratio equal to 1.10. Optical properties are studied in the range of 300-3300 nm by spectrophotometric measurements.more » Analysis of the optical absorption data of lead sulphide thin layers reveals a narrow optical direct band gap equal to 0.46 eV for the layer corresponding to a deposition time equal to 60 min.« less

Annual Historical Review FY88

DTIC Science & Technology

1990-06-01

Army Executive Agent for RDA vi LTG Fred Hissong, Jr. DCG for Materiel Readiness Executive Director for Chemical and Nuclear Matters Executive Director...Chemical & Equal Employment To 31 March 1988 Nuclear Matters To 1 March 1988 To 1 January 1988 xv MG Thomas W. Kelly Mr. Edward Korte MG Eugene B. Leedy DCS...13 Chemical/ Nuclear ......................................... 14 Hazardous And Toxic Materials ............................... 14 International

Rapid prediction of chemical metabolism by human UDP-glucuronosyltransferase isoforms using quantum chemical descriptors derived with the electronegativity equalization method.

PubMed

Sorich, Michael J; McKinnon, Ross A; Miners, John O; Winkler, David A; Smith, Paul A

2004-10-07

This study aimed to evaluate in silico models based on quantum chemical (QC) descriptors derived using the electronegativity equalization method (EEM) and to assess the use of QC properties to predict chemical metabolism by human UDP-glucuronosyltransferase (UGT) isoforms. Various EEM-derived QC molecular descriptors were calculated for known UGT substrates and nonsubstrates. Classification models were developed using support vector machine and partial least squares discriminant analysis. In general, the most predictive models were generated with the support vector machine. Combining QC and 2D descriptors (from previous work) using a consensus approach resulted in a statistically significant improvement in predictivity (to 84%) over both the QC and 2D models and the other methods of combining the descriptors. EEM-derived QC descriptors were shown to be both highly predictive and computationally efficient. It is likely that EEM-derived QC properties will be generally useful for predicting ADMET and physicochemical properties during drug discovery.

A case study in generic drug use: should there be risk adjustment in incentive payments for the use of generic medications?

PubMed

Walton, Surrey M; Rash, Christine; Lambert, Bruce L; Galanter, William L

2014-11-01

Encouraging generic drug use has reduced health care costs for payers and consumers, but the availability of therapeutically interchangeable medications or generic medications of choice is not equal across disease states. The extent to which systems of care are able to substitute with generics is not well understood.  To (a) define and measure the maximum generic rate (MGR) of currently prescribed drugs within an academic medical group in and (b) illustrate differences across drugs associated with selected underlying diseases.   Prescription claims data were examined from an academic medical group in Chicago, Illinois. Based on pharmacologic and therapeutic criteria, drugs were classified into 2 categories-potentially substitutable and not potentially substitutable-based on whether the drugs are branded forms of the same chemical entities that are available as generics or are therapeutically interchangeable with other medications that have different chemical compositions but the same mechanisms of action and potential efficacy. A medication was considered potentially substitutable if it (a) did not have a narrow therapeutic index as defined by the FDA; (b) did not belong to 1 of 6 protected classes of drugs in the Medicare D provisions; (c) was substitutable with a generic medication containing the same chemical entity; or (d) was therapeutically interchangeable with a therapeutically equivalent medication. MGR was defined as the percentage of prescriptions that could potentially be prescribed in generic form. This rate was examined overall and across drugs known to be associated with illustrative diseases including hypertension, diabetes mellitus, and obstructive lung diseases.   The MGR ranged from 100% for drugs used in hypertension to 26.7% for drugs used in obstructive lung diseases. The MGR was 83.6%.  Payers wishing to promote generic substitution should incorporate the potential for substitution of clinically appropriate generic medications as part of incentives for generic utilization to avoid unintended consequences of using a fixed target rate. A practical methodology for determining an MGR is offered.

JUDGING PUBLIC RISK - NOT ALL ARSENICS ARE CREATED EQUAL

EPA Science Inventory

Many trace elements occur in the environment in several chemical forms, called species. Each species has unique physical-chemical properties that affect how it moves in the environment, as well as how available and toxic it is to humans and other animals. Hyphenated techniques, t...

The biodegradation vs. biotransformation of fluorosubstituted aromatics.

PubMed

Kiel, Martina; Engesser, Karl-Heinrich

2015-09-01

Fluoroaromatics are widely and--in recent years--increasingly used as agrochemicals, starting materials for chemical syntheses and especially pharmaceuticals. This originates from the special properties the carbon-fluorine bond is imposing on organic molecules. Hence, fluoro-substituted compounds more and more are considered to be important potential environmental contaminants. On the other hand, the microbial potentials for their transformation and mineralization have received less attention in comparison to other haloaromatics. Due to the high electronegativity of the fluorine atom, its small size, and the extraordinary strength of the C-F bond, enzymes and mechanisms known to facilitate the degradation of chloro- or bromoarenes are not necessarily equally active with fluoroaromatics. Here, we review the literature on the microbial degradation of ring and side-chain fluorinated aromatic compounds under aerobic and anaerobic conditions, with particular emphasis being placed on the mechanisms of defluorination reactions.

Results from the RHIC energy scan and prospects for the future

NASA Astrophysics Data System (ADS)

Cebra, Daniel

2016-03-01

Collisions between relativistic heavy-ions are energetic enough to vaporize the participating neutrons and protons creating an equilibrated plasma of quarks and gluons which is understood to be similar to the state of the universe about one microsecond after the big bang. This deconfined, partonic phase has been well established an the top energies available at the Relativistic Heavy Ion Collider (RHIC). Although progress has been made in understanding the nature of hot dense QCD matter, there are still important open questions about how the matter undergoes the transition between a quark-gluon plasma and a hot hadronic gas. If the plasma has an equal mix of quarks and anti-quarks, lattice QCD calculations now tell us that there will be a crossover transition. However, in heavy-ion collisions, systems are created with an excess of quarks. The degree of the quark excess (measured as baryon chemical potential) is determined by the collision energy. Under high baryon chemical potential conditions, we expect a first order phase transition. The termination of the first order phase transition boundary will be a critical point. RHIC has performed a scan of several beam energies in order to map the QCD matter phase diagram as a function of baryon chemical potential. Features of the phase diagram and becoming evident, however more data are needed to clarify the picture. Upgrades to both the collider and the detectors are being undertaken. These will allow a more focused and refined follow-up energy scan in 2019 and 2020. This material is based upon work supported by the National Science Foundation under Grant No. 1404281.

BCS Theory of Hadronic Matter at High Densities

NASA Astrophysics Data System (ADS)

Bohr, Henrik; Panda, Prafulla K.; Providência, Constança; da Providência, João

2012-04-01

The equilibrium between the so-called 2SC and CFL phases of strange quark matter at high densities is investigated in the framework of a simple schematic model of the NJL type. Equal densities are assumed for quarks u, d and s. The 2SC phase is here described by a color-flavor symmetric state, in which the quark numbers are independent of the color-flavor combination. In the CFL phase the quark numbers depend on the color-flavor combination, that is, the number of quarks associated with the color-flavor combinations ur, dg, sb is different from the number of quarks associated with the color flavor combinations ug, ub, dr, db, sr, sg. We find that the 2SC phase is stable for a chemical potential μ below μ c = 0.505 GeV, while the CFL phase is stable above, the equilibrium pressure being P c = 0.003 GeV4. We have used a 3-momentum regularizing cutoff Λ = 0.8 GeV, which is somewhat larger than is usual in NJL type models. This should be adequate if the relevant chemical potential does not exceed 0.6 GeV.

Reproductive endocrine patterns and volatile urinary compounds of Arctictis binturong: discovering why bearcats smell like popcorn.

PubMed

Greene, Lydia K; Wallen, Timothy W; Moresco, Anneke; Goodwin, Thomas E; Drea, Christine M

2016-06-01

Members of the order Carnivora rely on urinary scent signaling, particularly for communicating about reproductive parameters. Here, we describe reproductive endocrine patterns in relation to urinary olfactory cues in a vulnerable and relatively unknown viverrid--the binturong (Arctictis binturong). Female binturongs are larger than and dominate males, and both sexes engage in glandular and urinary scent marking. Using a large (n = 33), captive population, we collected serum samples to measure circulating sex steroids via enzyme immunoassay and urine samples to assay volatile chemicals via gas chromatography-mass spectrometry. Male binturongs had expectedly greater androgen concentrations than did females but, more unusually, had equal estrogen concentrations, which may be linked to male deference. Males also expressed a significantly richer array of volatile chemical compounds than did females. A subset of these volatile chemicals resisted decay at ambient temperatures, potentially indicating their importance as long-lasting semiochemicals. Among these compounds was 2-acetyl-1-pyrroline (2-AP), which is typically produced at high temperatures by the Maillard reaction and is likely to be responsible for the binturong's characteristic popcorn aroma. 2-AP, the only compound expressed by all of the subjects, was found in greater abundance in males than females and was significantly and positively related to circulating androstenedione concentrations in both sexes. This unusual compound may have a more significant role in mammalian semiochemistry than previously appreciated. Based on these novel data, we suggest that hormonal action and potentially complex chemical reactions mediate communication of the binturong's signature scent and convey information about sex and reproductive state.

Cytotoxicity of ZnO Nanoparticles Can Be Tailored by Modifying Their Surface Structure: A Green Chemistry Approach for Safer Nanomaterials.

PubMed

Punnoose, Alex; Dodge, Kelsey; Rasmussen, John W; Chess, Jordan; Wingett, Denise; Anders, Catherine

2014-07-07

ZnO nanoparticles (NP) are extensively used in numerous nanotechnology applications; however, they also happen to be one of the most toxic nanomaterials. This raises significant environmental and health concerns and calls for the need to develop new synthetic approaches to produce safer ZnO NP, while preserving their attractive optical, electronic, and structural properties. In this work, we demonstrate that the cytotoxicity of ZnO NP can be tailored by modifying their surface-bound chemical groups, while maintaining the core ZnO structure and related properties. Two equally sized (9.26 ± 0.11 nm) ZnO NP samples were synthesized from the same zinc acetate precursor using a forced hydrolysis process, and their surface chemical structures were modified by using different reaction solvents. X-ray diffraction and optical studies showed that the lattice parameters, optical properties, and band gap (3.44 eV) of the two ZnO NP samples were similar. However, FTIR spectroscopy showed significant differences in the surface structures and surface-bound chemical groups. This led to major differences in the zeta potential, hydrodynamic size, photocatalytic rate constant, and more importantly, their cytotoxic effects on Hut-78 cancer cells. The ZnO NP sample with the higher zeta potential and catalytic activity displayed a 1.5-fold stronger cytotoxic effect on cancer cells. These results suggest that by modifying the synthesis parameters/conditions and the surface chemical structures of the nanocrystals, their surface charge density, catalytic activity, and cytotoxicity can be tailored. This provides a green chemistry approach to produce safer ZnO NP.

Reproductive endocrine patterns and volatile urinary compounds of Arctictis binturong: discovering why bearcats smell like popcorn

NASA Astrophysics Data System (ADS)

Greene, Lydia K.; Wallen, Timothy W.; Moresco, Anneke; Goodwin, Thomas E.; Drea, Christine M.

2016-06-01

Members of the order Carnivora rely on urinary scent signaling, particularly for communicating about reproductive parameters. Here, we describe reproductive endocrine patterns in relation to urinary olfactory cues in a vulnerable and relatively unknown viverrid—the binturong ( Arctictis binturong). Female binturongs are larger than and dominate males, and both sexes engage in glandular and urinary scent marking. Using a large ( n = 33), captive population, we collected serum samples to measure circulating sex steroids via enzyme immunoassay and urine samples to assay volatile chemicals via gas chromatography-mass spectrometry. Male binturongs had expectedly greater androgen concentrations than did females but, more unusually, had equal estrogen concentrations, which may be linked to male deference. Males also expressed a significantly richer array of volatile chemical compounds than did females. A subset of these volatile chemicals resisted decay at ambient temperatures, potentially indicating their importance as long-lasting semiochemicals. Among these compounds was 2-acetyl-1-pyrroline (2-AP), which is typically produced at high temperatures by the Maillard reaction and is likely to be responsible for the binturong's characteristic popcorn aroma. 2-AP, the only compound expressed by all of the subjects, was found in greater abundance in males than females and was significantly and positively related to circulating androstenedione concentrations in both sexes. This unusual compound may have a more significant role in mammalian semiochemistry than previously appreciated. Based on these novel data, we suggest that hormonal action and potentially complex chemical reactions mediate communication of the binturong's signature scent and convey information about sex and reproductive state.

Proposal of a defense application for a chemical oxygen laser

NASA Astrophysics Data System (ADS)

Takehisa, K.

2015-05-01

Defense application for a chemical oxygen laser (COL) is explained. Although a COL has not yet been successful in lasing, the oscillator was estimated to produce a giant pulse with the full width at half maximum (FWHM) of ~0.05ms which makes the damage threshold for the mirrors several-order higher than that for a typical solid-state laser with a ~10ns pulse width. Therefore it has a potential to produce MJ class output considering the simple scalability of being a chemical laser. Since within 0.05ms a supersonic aircraft can move only a few centimeters which is roughly equal to the spot size of the focused beam at ~10km away using a large-diameter focusing mirror, a COL has a potential to make a damage to an enemy aircraft by a single shot without beam tracking. But since the extracted beam can propagate up to a few kilometers due to the absorption in the air, it may be suitable to use in space. While a chemical oxygen-iodine laser (COIL) can give a pulsed output with a width of ~2 ms using a high-pressure singlet oxygen generator (SOG). Therefore a pulsed COIL may also not require beam tracking if a target aircraft is approaching. Another advantage for these pulsed high-energy lasers (HELs) is that, in case of propagating in cloud or fog, much less energy is required for a laser for aerosol vaporization (LAV) than that of a LAV for a CW HEL. Considerations to use a COL as a directed energy weapon (DEW) in a point defense system are shown.

Cold Bose-Einstein condensates for surface reflection

NASA Astrophysics Data System (ADS)

Saba, M.; Leanhardt, A. E.; Pasquini, T. A.; Sanner, C.; Schirotzek, A.; Shin, Y.; Pritchard, D. E.; Ketterle, W.

2004-05-01

Atoms can be reflected from a solid surface in spite of the attraction provided by the Casimir-Polder potential if their de Broglie wavelength exceeds the range of the attractive potential, an effect known as quantum reflection and demonstrated for atomic beams hitting a surface at grazing angle [1]. Quantum reflection of atomic Bose-Einstein condensates would have important consequences for experiments and applications requiring manipulation of condensates close to surfaces. However, no matter how cold a condensate is when approaching a surface, the atoms will hit the surface with a kinetic energy appropriate to the healing length, an energy roughly equal to the chemical potential and determined by atom-atom interactions. We circumvented this limitation by building a loose trap for the condensate, so that the atomic cloud can be kept very dilute, reaching the large healing length required to observe quantum reflection [2]. The trap consisted of a small single coil with electric current running in it that pushes the atoms upward, balancing gravity downward. The gravito-magnetic trap had a mean trap frequency of 1 Hz, so that condensates could sit in the trap for several minutes and reach temperatures as low as 500 pK, the lowest temperature ever recorded. We will then discuss how these condensates, whose healing length equals the condensate size, behave when approached to a silicon surface. [1] F. Shimizu, Phys. Rev. Lett. 86, 987 (2001); [2] A. E. Leanhardt et al., Science 301, 1513 (2003)

A COURSE OF STUDY IN CHEMISTRY.

ERIC Educational Resources Information Center

HELWIG, G. ALFRED; AND OTHERS

AN ELECTIVE CHEMISTRY COURSE IS DESIGNED TO BE EQUALLY VALUABLE TO BOTH FUTURE SCIENTISTS AND NONSCIENTISTS. THE EMPHASIS IS PLACED ON FUNDAMENTAL CONCEPTS AND RELATIONSHIPS RATHER THAN ON DESCRIPTIVE AND APPLIED CHEMISTRY. MAJOR OBJECTIVES ARE--TO SURVEY THE PRESENT STATE OF CHEMICAL KNOWLEDGE, TO EXAMINE IN SOME DEPTH CENTRAL CHEMICAL CONCEPTS…

Effects of hydrogen peroxide, modified atmosphere and their combination on quality of minimally processed cluster beans.

PubMed

Waghmare, Roji B; Annapure, Uday S

2017-10-01

The aim of this study was to determine the potential of hydrogen peroxide (H 2 O 2 ) and modified atmosphere packaging (MAP) on quality of fresh-cut cluster beans. Fresh-cut cluster beans were dipped in a solution of 2% H 2 O 2 for 2 min, packed in an atmosphere of (5% O 2 , 10% CO 2 , 85% N 2 ) and stored in polypropylene bags at 5 °C for 35 days. Passive MAP was created by consuming O 2 and producing CO 2 by fresh-cut cluster beans. The combined effect of H 2 O 2 and MAP on physico-chemical analysis (Headspace gas, weight loss, chlorophyll, hardness and color), microbial quality (mesophilic aerobics and yeasts and molds) and sensory analysis were studied. Chemical treatment and MAP both are equally effective in extending the shelf life at 5 °C for 28 days. Hence, MAP can be an alternative for chemical treatment to achieve a shelf life of 28 days for fresh-cut cluster beans. Control samples, without chemical treatment and modified atmosphere, stored at 5 °C were spoiled after 14 days. Chemical treatment followed by MAP underwent minimum changes in weight, chlorophyll, hardness and color of fresh-cut cluster beans. Combination treatment gives a storage life of 35 days.

The effect of coupled transport phenomena in the Opalinus Clay and implications for radionuclide transport

NASA Astrophysics Data System (ADS)

Soler, Josep M.

2001-12-01

In this study, the potential effects of coupled transport phenomena on radionuclide transport in the vicinity of a repository for vitrified high-level radioactive waste (HLW) and spent nuclear fuel (SF) hosted by the Opalinus Clay in Switzerland, at times equal to or greater than the expected lifetime of the waste canisters (about 1000 years), are addressed. The solute fluxes associated with advection, chemical diffusion, thermal and chemical osmosis, hyperfiltration and thermal diffusion have been incorporated into a simple one-dimensional transport equation. The analytical solution of this equation, with appropriate parameters, shows that thermal osmosis is the only coupled transport mechanism that could, on its own, have a strong effect on repository performance. Based on the results from the analytical model, two-dimensional finite-difference models incorporating advection and thermal osmosis, and taking conservation of fluid mass into account, have been formulated. The results show that, under the conditions in the vicinity of the repository at the time scales of interest, and due to the constraints imposed by conservation of fluid mass, the advective component of flow will oppose and cancel the thermal-osmotic component. The overall conclusion is that coupled phenomena will only have a very minor impact on radionuclide transport in the Opalinus Clay, in terms of fluid and solute fluxes, at least under the conditions prevailing at times equal to or greater than the expected lifetime of the waste canisters (about 1000 years).

Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

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

Kobayashi, Kazuya; Liang, Yunfeng, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp; Matsuoka, Toshifumi, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp

2014-04-14

The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemicalmore » potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.« less

Arbuscular mycorrhizal fungi are an alternative to the application of chemical fertilizer in the production of the medicinal and aromatic plant Coriandrum sativum L.

PubMed

Oliveira, Rui S; Ma, Ying; Rocha, Inês; Carvalho, Maria F; Vosátka, Miroslav; Freitas, Helena

2016-01-01

The widespread use of agrochemicals is detrimental to the environment and may exert harmful effects on human health. The consumer demand for organic food plants has been increasing. There is thus a rising need for alternatives to agrochemicals that can foster sustainable plant production. The aim of this study was to evaluate the potential use of an arbuscular mycorrhizal (AM) fungus as an alternative to application of chemical fertilizer for improving growth performance of the medicinal and aromatic plant Coriandrum sativum. Plants were inoculated with the AM fungus Rhizophagus irregularis BEG163 and/or supplemented with a commercial chemical fertilizer (Plant Marvel, Nutriculture Bent Special) in agricultural soil. Plant growth, nutrition, and development of AM fungus were assessed. Plants inoculated with R. irregularis and those supplemented with chemical fertilizer displayed significantly improved growth performances when compared with controls. There were no significant differences in total fresh weight between plants inoculated with R. irregularis or those supplemented with chemical fertilizer. Leaf chlorophyll a + b (82%), shoot nitrogen (44%), phosphorus (254%), and potassium (27%) concentrations increased in plants inoculated with R. irregularis compared to controls. Application of chemical fertilizer inhibited root mycorrhizal colonization and the length of the extraradical mycelium of R. irregularis. Inoculation with R. irregularis was equally or more efficient than application of chemical fertilizer in promoting growth and nutrition of C. sativum. AM fungi may thus contribute to improve biologically based production of food plants and reduce the dependence on agrochemicals in agriculture.

Organic matter in a coal ball: Peat or coal?

USGS Publications Warehouse

Hatcher, P.G.; Lyons, P.C.; Thompson, C.L.; Brown, F.W.; Maciel, G.E.

1982-01-01

Chemical analyses of morphologically preserved organic matter in a Carboniferous coal ball reveal that the material is coalified to a rank approximately equal to that of the surrounding coal. Hence, the plant tissues in the coal ball were chemically altered by coalification processes and were not preserved as peat. Copyright ?? 1982 AAAS.

A Project-based Spiral Curriculum for Introductory Courses in ChE: Part 2. Implementation.

ERIC Educational Resources Information Center

Dixon, Anthony G.; Clark, William M.; DiBiasio, David

2000-01-01

Reports the development, delivery, and assessment of a project-based spiral curriculum for the first sequence chemical engineering courses. Technical proficiency of students under the spiral curriculum was equal to or better than that of students under a traditional curriculum. Attitudes toward chemical engineering and teamwork were better, and…

An Evaluation of the Venous Equilibrium Model for Hepatic Clearance using Isolated Perfused Rainbow Trout Livers

EPA Science Inventory

The venous equilibrium model is widely used to describe hepatic clearance (CLH) of chemicals metabolized by the liver. If chemical delivery to the tissue does not limit CLH, this model predicts that CLH will approximately equal the product of intrinsic metabolic clearance and a t...

BACTERIAL AND CHEMICAL WARFARE—The Current Status

PubMed Central

Coggins, Cecil H.

1960-01-01

For fourteen years public attention has been focused so sharply on atomic weapons as to lose sight of other, less spectacular but equally significant advances in the art of warfare. In the shadows cast by brilliant research in nuclear physics are hidden startling advances in the field of chemical and biological weapons. These weapons, as now developed, are not only capable of producing mass casualties quite comparable with those of atomic bombs, but they also possess certain advantages which may make them the weapons of choice for an unscrupulous enemy. If war should come, it is the medical profession which will have the sole responsibility for protecting the citizens of California against these weapons, and we can therefore delay no longer in acquainting ourselves with their potentialities and characteristics. In this task, we are working under two serious handicaps. The first is that our classical medical training affords little appreciation of the real danger, and the second is the cloak of secrecy surrounding the entire subject. PMID:18732324

A possible four-phase coexistence in a single-component system

NASA Astrophysics Data System (ADS)

Akahane, Kenji; Russo, John; Tanaka, Hajime

2016-08-01

For different phases to coexist in equilibrium at constant temperature T and pressure P, the condition of equal chemical potential μ must be satisfied. This condition dictates that, for a single-component system, the maximum number of phases that can coexist is three. Historically this is known as the Gibbs phase rule, and is one of the oldest and venerable rules of thermodynamics. Here we make use of the fact that, by varying model parameters, the Gibbs phase rule can be generalized so that four phases can coexist even in single-component systems. To systematically search for the quadruple point, we use a monoatomic system interacting with a Stillinger-Weber potential with variable tetrahedrality. Our study indicates that the quadruple point provides flexibility in controlling multiple equilibrium phases and may be realized in systems with tunable interactions, which are nowadays feasible in several soft matter systems such as patchy colloids.

A possible four-phase coexistence in a single-component system

PubMed Central

Akahane, Kenji; Russo, John; Tanaka, Hajime

2016-01-01

For different phases to coexist in equilibrium at constant temperature T and pressure P, the condition of equal chemical potential μ must be satisfied. This condition dictates that, for a single-component system, the maximum number of phases that can coexist is three. Historically this is known as the Gibbs phase rule, and is one of the oldest and venerable rules of thermodynamics. Here we make use of the fact that, by varying model parameters, the Gibbs phase rule can be generalized so that four phases can coexist even in single-component systems. To systematically search for the quadruple point, we use a monoatomic system interacting with a Stillinger–Weber potential with variable tetrahedrality. Our study indicates that the quadruple point provides flexibility in controlling multiple equilibrium phases and may be realized in systems with tunable interactions, which are nowadays feasible in several soft matter systems such as patchy colloids. PMID:27558452

Computerized in vitro test for chemical toxicity based on tetrahymena swimming patterns

NASA Technical Reports Server (NTRS)

Noever, David A.; Matsos, Helen C.; Cronise, Raymond J.; Looger, Loren L.; Relwani, Rachna A.; Johnson, Jacqueline U.

1994-01-01

An apparatus and method for rapidly determining chemical toxicity was evaluated. The toxicity monitor includes an automated scoring of how motile biological cells (Tetrahymena pyriformis) slow down or otherwise change their swimming patterns in a hostile chemical environment. The device, called the Motility Assay Apparatus (MAA) is tested for 30 second determination of chemical toxicity in 20 aqueous samples containing trace organics and salts. With equal or better detection limits, results compare favorably to in vivo animal tests of eye irritancy, in addition to agreeing for all chemicals with previous manual evaluations of single cell motility.

ZnO nanoparticles and organic chemical UV-filters are equally well tolerated by human immune cells.

PubMed

O'Keefe, Sean J; Feltis, Bryce N; Piva, Terrence J; Turney, Terence W; Wright, Paul F A

2016-11-01

An important part of assessing the toxic potential of nanoparticles for specific applications should be the direct comparison of biological activities with those of alternative materials for the same application. Nanoparticulate inorganic ultraviolet (UV) filters, such as zinc oxide (ZnO), are commonly incorporated into transparent sunscreen and cosmetic formulations. However, concerns have been raised about potential unwanted effects, despite their negligible skin penetration and inherent advantages over organic chemical UV-filters. To provide useful application-relevant assessments of their potential hazard with/without UVA co-exposure, we directly compared cytotoxic and immune response profiles of human THP-1 monocytic cells to ZnO nanoparticles (30 nm) with bulk ZnO particulates (200 nm) and five conventional organic chemical UV-filters - butylmethoxydibenzoylmethane (avobenzone), octylmethoxycinnamate, octylsalicylate, homosalate and 4-methylbenzylidene camphor. High exposure concentrations of both organic and particulate UV-filters were required to cause cytotoxicity in monocyte and macrophage cultures after 24 h. Co-exposure with UVA (6.7 J/cm(2)) did not alter cytotoxicity profiles. Particle surface area-based dose responses showed that ZnO NPs were better tolerated than bulk ZnO. Organic and particulate UV-filters increased apoptosis at similar doses. Only particulates increased the generation of reactive oxygen species. Interleukin-8 (IL-8) release was increased by all particulates, avobenzone, homosalate and octylsalicylate. IL-1β release was only increased in macrophages by exposure to avobenzone and homosalate. In conclusion, direct effects were caused in monocytes and macrophages at similar concentrations of both organic UV-filters and ZnO nanoparticulates - indicating that their intrinsic cytotoxicity is similar. With their lower skin penetration, ZnO nanoparticles are expected to have lower bioactivity when used in sunscreens.

The guinea-pig skin sensitization test revisited: an evaluation formula to predict possible sensitization levels for eight chemicals used in household products.

PubMed

Momma, J; Kitajima, S; Inoue, T

1998-02-20

In predicting human skin sensitization due to possible risky chemicals, it is not sufficient to evaluate solely the minimum induction dose (MID) or the standard challenge dose (SCD) in the Guinea Pig Maximization Test (GPMT). Nakamura et al. (1994) (Nakamura, A., Momma, J., Sekiguchi, H., Noda, T., Yamano, T., Kaniwa, M., Kojima, S., Tsuda, M., Kurokawa, Y., 1994. A new protocol and criteria for quantitative determination of sensitization potencies of chemicals by guinea pig maximization test. Contact Dermatitis 31, 72-85) previously measured the residual dose of chemicals in the products implicated in human allergic accidents, and stated that '... the level of chemical in the products (direct exposure-dose = DED) was similar to or higher than value of sensitization potency.' However, several of the chemicals listed in their article, show an even lower value of sensitization potency than the DED, although a potential correlation between results of the GPMT and the DED was seemed to be evident; a key question about the essential rule of those parameters therefore remains open. Using the data of Nakamura et al. (1994), we analyzed the functional rules of the three independent parameters, the MID, the SCD, and the DED on which the GPMT is based. Calculations of the degree of allergic reactions elicited in humans provided a range of discrimination constants (D) using the formula; D = DED/(MID*SCD). Possible human allergic accidents may be predicted when the dose of a candidate chemical in a chemical product (equal to DED) exceeds the value; D*(MID*SCD), following the correct evaluation of the MID as well as the SCD.

Effect of three pretreatment techniques on the chemical composition and on the methane yields of Opuntia ficus-indica (prickly pear) biomass.

PubMed

Calabrò, P S; Catalán, E; Folino, A; Sánchez, A; Komilis, D

2018-01-01

Opuntia ficus-indica (OFI) is an emerging biomass that has the potential to be used as substrate in anaerobic digestion. The goal of this work was to investigate the effect of three pretreatment techniques (thermal, alkaline, acidic) on the chemical composition and the methane yield of OFI biomass. A composite experimental design with three factors and two to three levels was implemented, and regression modelling was employed using a total of 10 biochemical methane potential (BMP) tests. The measured methane yields ranged from 289 to 604 NmL/gVS added ; according to the results, only the acidic pretreatment (HCl) was found to significantly increase methane generation. However, as the experimental values were quite high with regards to the theoretical methane yield of the substrate, this effect still needs to be confirmed via further research. The alkaline pretreatment (NaOH) did not noticeably affect methane yields (an average reduction of 8% was recorded), despite the fact that it did significantly reduce the lignin content. Thermal pretreatment had no effect on the methane yields or the chemical composition. Scanning electron microscopy images revealed changes in the chemical structure after the addition of NaOH and HCl. Modelling of the cumulated methane production by the Gompertz modified equation was successful and aided in understanding kinetic advantages linked to some of the pretreatments. For example, the alkaline treatment (at the 20% dosage) at room temperature resulted to a μ max (maximum specific methane production rate [NmLCH 4 /(gVS added ·d)]) equal to 36.3 against 18.6 for the control.

Cytotoxicity of ZnO Nanoparticles Can Be Tailored by Modifying Their Surface Structure: A Green Chemistry Approach for Safer Nanomaterials

PubMed Central

2015-01-01

ZnO nanoparticles (NP) are extensively used in numerous nanotechnology applications; however, they also happen to be one of the most toxic nanomaterials. This raises significant environmental and health concerns and calls for the need to develop new synthetic approaches to produce safer ZnO NP, while preserving their attractive optical, electronic, and structural properties. In this work, we demonstrate that the cytotoxicity of ZnO NP can be tailored by modifying their surface-bound chemical groups, while maintaining the core ZnO structure and related properties. Two equally sized (9.26 ± 0.11 nm) ZnO NP samples were synthesized from the same zinc acetate precursor using a forced hydrolysis process, and their surface chemical structures were modified by using different reaction solvents. X-ray diffraction and optical studies showed that the lattice parameters, optical properties, and band gap (3.44 eV) of the two ZnO NP samples were similar. However, FTIR spectroscopy showed significant differences in the surface structures and surface-bound chemical groups. This led to major differences in the zeta potential, hydrodynamic size, photocatalytic rate constant, and more importantly, their cytotoxic effects on Hut-78 cancer cells. The ZnO NP sample with the higher zeta potential and catalytic activity displayed a 1.5-fold stronger cytotoxic effect on cancer cells. These results suggest that by modifying the synthesis parameters/conditions and the surface chemical structures of the nanocrystals, their surface charge density, catalytic activity, and cytotoxicity can be tailored. This provides a green chemistry approach to produce safer ZnO NP. PMID:25068096

Genetic and Chemical Profiling of Gymnema sylvestre Accessions from Central India: Its Implication for Quality Control and Therapeutic Potential of Plant

PubMed Central

Verma, Ashutosh Kumar; Dhawan, Sunita Singh; Singh, Seema; Bharati, Kumar Avinash; Jyotsana

2016-01-01

Background: Gymnema sylvestre, a vulnerable plant species, is mentioned in Indian Pharmacopeia as an antidiabetic drug Objective: Study of genetic and chemical diversity and its implications in accessions of G. sylvestre Materials and Methods: Fourteen accessions of G. sylvestre collected from Central India and assessment of their genetic and chemical diversity were carried out using ISSR (inter simple sequence repeat) and HPLC (high performance liquid chromatography) fingerprinting methods Results: Among the screened 40 ISSR primers, 15 were found polymorphic and collectively produced nine unique accession-specific bands. The maximum and minimum numbers of amplicones were noted for ISSR-15 and ISSR-11, respectively. The ISSR -11 and ISSR-13 revealed 100% polymorphism. HPLC chromatograms showed that accessions possess the secondary metabolites of mid-polarity with considerable variability. Unknown peaks with retention time 2.63, 3.41, 23.83, 24.50, and 44.67 were found universal type. Comparative hierarchical clustering analysis based on foresaid fingerprints indicates that both techniques have equal potential to discriminate accessions according to percentage gymnemic acid in their leaf tissue. Second approach was noted more efficiently for separation of accessions according to their agro-climatic/collection site Conclusion: Highly polymorphic ISSRs could be utilized as molecular probes for further selection of high gymnemic acid yielding accessions. Observed accession specific bands may be used as a descriptor for plant accessions protection and converted into sequence tagged sites markers. Identified five universal type peaks could be helpful in identification of G. sylvestre-based various herbal preparations. SUMMARY Nine accession specific unique bandsFive marker peaks for G. sylvestre.Suitability of genetic and chemical fingerprinting Abbreviations used: HPLC: High Performance Liquid Chromatography, ISSR: Inter Simple Sequence Repeats, CTAB: Cetyl Trimethylammonium Bromide, DNTP: Deoxynucleotide Triphosphates PMID:27761067

Genetic and Chemical Profiling of Gymnema sylvestre Accessions from Central India: Its Implication for Quality Control and Therapeutic Potential of Plant.

PubMed

Verma, Ashutosh Kumar; Dhawan, Sunita Singh; Singh, Seema; Bharati, Kumar Avinash; Jyotsana

2016-07-01

Gymnema sylvestre , a vulnerable plant species, is mentioned in Indian Pharmacopeia as an antidiabetic drug. Study of genetic and chemical diversity and its implications in accessions of G. sylvestre . Fourteen accessions of G. sylvestre collected from Central India and assessment of their genetic and chemical diversity were carried out using ISSR (inter simple sequence repeat) and HPLC (high performance liquid chromatography) fingerprinting methods. Among the screened 40 ISSR primers, 15 were found polymorphic and collectively produced nine unique accession-specific bands. The maximum and minimum numbers of amplicones were noted for ISSR-15 and ISSR-11, respectively. The ISSR -11 and ISSR-13 revealed 100% polymorphism. HPLC chromatograms showed that accessions possess the secondary metabolites of mid-polarity with considerable variability. Unknown peaks with retention time 2.63, 3.41, 23.83, 24.50, and 44.67 were found universal type. Comparative hierarchical clustering analysis based on foresaid fingerprints indicates that both techniques have equal potential to discriminate accessions according to percentage gymnemic acid in their leaf tissue. Second approach was noted more efficiently for separation of accessions according to their agro-climatic/collection site. Highly polymorphic ISSRs could be utilized as molecular probes for further selection of high gymnemic acid yielding accessions. Observed accession specific bands may be used as a descriptor for plant accessions protection and converted into sequence tagged sites markers. Identified five universal type peaks could be helpful in identification of G. sylvestre -based various herbal preparations. Nine accession specific unique bandsFive marker peaks for G. sylvestre .Suitability of genetic and chemical fingerprinting Abbreviations used: HPLC: High Performance Liquid Chromatography, ISSR: Inter Simple Sequence Repeats, CTAB: Cetyl Trimethylammonium Bromide, DNTP: Deoxynucleotide Triphosphates.

Controlling attachment and growth of Listeria monocytogenes in polyvinyl chloride model floor drains using a peroxide chemical, chitosan-arginine, or heat.

PubMed

Berrang, Mark E; Hofacre, Charles L; Frank, Joseph F

2014-12-01

Listeria monocytogenes can colonize a poultry processing plant as a resident in floor drains. Limiting growth and attachment to drain surfaces may help lessen the potential for cross-contamination of product. The objective of this study was to compare a hydrogen peroxide-peroxyacetic acid-based chemical to chitosan-arginine or heat to prevent attachment of or destroy existing L. monocytogenes on the inner surface of model floor drains. L. monocytogenes was introduced to result in about 10(9) planktonic and attached cells within untreated polyvinyl chloride model drain pipes. Treatments (0.13 % peroxide-based sanitizer, 0.1 % chitosan-arginine, or 15 s of hot water at 95 to 100°C) were applied immediately after inoculation or after 24 h of incubation. Following treatment, all pipes were incubated for an additional 24 h; planktonic and attached cells were enumerated by plate count. All treatments significantly (P < 0.05) lowered numbers of planktonic and attached cells recovered. Chitosan-arginine resulted in approximately a 6-log reduction in planktonic cells when applied prior to incubation and a 3-log reduction after the inoculum had a chance to grow. Both heat and peroxide significantly outperformed chitosan-arginine (8- to 9-log reduction) and were equally effective before and after incubation. Heat was the only treatment that eliminated planktonic L. monocytogenes. All treatments were less effective against attached cells. Chitosan-arginine provided about a 4.5-log decrease in attached cells when applied before incubation and no significant decrease when applied after growth. Like with planktonic cells, peroxide-peroxyacetic acid and heat were equally effective before or after incubation, causing decreases ranging from 7 to 8.5 log for attached L. monocytogenes. Applied at the most efficacious time, any of these techniques may lessen the potential for L. monocytogenes to remain as a long-term resident in processing plant floor drains.

Sensitivities of single nerve fibers in the hamster chorda tympani to mixtures of taste stimuli

PubMed Central

1980-01-01

Responses of three groups of neural fibers from the chorda tympani of the hamster to binary mixtures of taste stimuli applied to the tongue were analyzed. The groups displayed different sensitivities to six chemicals at concentrations that had approximately equal effects on the whole nerve. Sucrose-best fibers responded strongly only to sucrose and D-phenylalanine. NaCl-best and HCl-best fibers, responded to four electrolytes: equally to CaCl2 and nearly equally to HCl, but the former responded more to NaCl, and the latter responded more to NH4Cl. The groups of fibers dealt differently with binary mixtures. Sucrose- best fibers responded to a mixture of sucrose and D-phenylalanine as if one of the chemicals had been appropriately increased in concentration, but they responded to a mixture of either one and an electrolyte as if the concentration of sucrose or D-phenylalanine had been reduced. NaCl- best fibers responded to a mixture as if it were a "mixture" of two appropriate concentrations of one chemical, or somewhat less. But, responses of HCl-best fibers to mixtures were greater than that, approaching a sum of responses to components. These results explain effects on the whole nerve, suggest that the sensitivity of a mammalian taste receptor to one chemical can be affected by a second, which may or may not be a stimulus for that receptor, and suggest that some effects of taste mixtures in humans may be the result of peripheral processes. PMID:7190997

Conservation of Life as a Unifying Theme for Process Safety in Chemical Engineering Education

ERIC Educational Resources Information Center

Klein, James A.; Davis, Richard A.

2011-01-01

This paper explores the use of "conservation of life" as a concept and unifying theme for increasing awareness, application, and integration of process safety in chemical engineering education. Students need to think of conservation of mass, conservation of energy, and conservation of life as equally important in engineering design and analysis.…

A time-accurate implicit method for chemical non-equilibrium flows at all speeds

NASA Technical Reports Server (NTRS)

Shuen, Jian-Shun

1992-01-01

A new time accurate coupled solution procedure for solving the chemical non-equilibrium Navier-Stokes equations over a wide range of Mach numbers is described. The scheme is shown to be very efficient and robust for flows with velocities ranging from M less than or equal to 10(exp -10) to supersonic speeds.

Phenol and menthol in the treatment of chronic skin lesions following mustard gas exposure.

PubMed

Panahi, Y; Davoodi, S M; Khalili, H; Dashti-Khavidaki, S; Bigdeli, M

2007-05-01

Chronic skin lesions are common late complications of sulphur mustard exposure in veterans injured in chemical warfare. Pruritus is the most common complaint in the chronic phase, with significant effects on the patient's quality of life. The current study evaluated the efficacy of a combination of one percent phenol and one percent menthol in the control of pruritus in these affected patients. This randomised, double-blinded clinical trial was performed in chemical warfare-injured veterans with mustard gas-induced pruritus. 80 subjects were selected randomly and divided into two equal groups. One group was treated with a combination of one percent phenol and one percent menthol twice a day, while the other group received a placebo. The therapeutic effects and side effects were evaluated during a six-week treatment course. Pruritus score with a range of 1-48 points was used to calculate the severity of pruritus before and after treatment in both groups. The final pruritus score in the drug group was significantly different, compared with the placebo group (p-value equals 0.03). There was also a statistically-significant difference between the pre-treatment (19 points) and post-treatment (15.5 points) pruritus scores in the drug group (p-value equals 0.001), but there was no significant difference in the response in the placebo group (p-value equals 0.66). Only a few patients had complaints about the drug, and these were generally minor. The most common complaints were of the greasy nature of the drug and its intolerable odour. A phenol one percent and menthol one percent combination has significant therapeutic effects for mustard gas-induced pruritus in chemical warfare-injured veterans, in comparison with the placebo.

O the Size Dependence of the Chemical Properties of Cloud Droplets: Exploratory Studies by Aircraft

NASA Astrophysics Data System (ADS)

Twohy, Cynthia H.

1992-09-01

Clouds play an important role in the climate of the earth and in the transport and transformation of chemical species, but many questions about clouds remain unanswered. In particular, the chemical properties of droplets may vary with droplet size, with potentially important consequences. The counterflow virtual impactor (CVI) separates droplets from interstitial particles and gases in a cloud and also can collect droplets in discrete size ranges. As such, the CVI is a useful tool for investigating the chemical components present in droplets of different sizes and their potential interactions with cloud processes. The purpose of this work is twofold. First, the sampling characteristics of the airborne CVI are investigated, using data from a variety of experiments. A thorough understanding of CVI properties is necessary in order to utilize the acquired data judiciously and effectively. Although the impaction characteristics of the CVI seem to be predictable by theory, the airborne instrument is subject to influences that may result in a reduced transmission efficiency for droplets, particularly if the inlet is not properly aligned. Ways to alleviate this problem are being investigated, but currently the imperfect sampling efficiency must be taken into account during data interpretation. Relationships between the physical and chemical properties of residual particles from droplets collected by the CVI and droplet size are then explored in both stratiform and cumulus clouds. The effects of various cloud processes and measurement limitations upon these relationships are discussed. In one study, chemical analysis of different -sized droplets sampled in stratiform clouds showed a dependence of chemical composition on droplet size, with larger droplets containing higher proportions of sodium than non-sea-salt sulfate and ammonium. Larger droplets were also associated with larger residual particles, as expected from simple cloud nucleation theory. In a study of marine cumulus clouds, the CVI was combined with a cloud condensation nucleus spectrometer to study the supersaturation spectra of residual particles from droplets. The median critical supersaturation of the droplet residual particles was consistently less than or equal to the median critical supersaturation of ambient particles except at cloud top, where residual particles exhibited a variety of critical supersaturations.

Chemical synthesis and characterization of chitosan/silver nanocomposites films and their potential antibacterial activity.

PubMed

Shah, Aamna; Hussain, Izhar; Murtaza, Ghulam

2018-05-12

This study provides the optimum preparation parameters for functional chitosan silver nanocomposite (CSN) films with promising antibacterial efficacy though prepared with very low silver nitrate (AgNO 3 ) concentration. Chitosan nano‑silver composites were fabricated by In-situ chemical method utilizing the reducing ability of sodium borohydride (NaBH 4 ) and afterward casted into films. Utilization of response surface methodology, NCSS, and SigmaPlot for the optimization of CSN and their predicted antibacterial efficacy assessment of the selected bacterial strains (standard and clinical) was the essential part of the study. The cumulative silver ions released from the CSN films was examined by AAS and was found pH dependent. The developed nanocomposite films exhibited strong antibacterial activity against ATCC strains of Gram-positive Staphylococcus aureus, Gram-negative bacteria (Pseudomonas aeruginosa) and clinically isolated strains of MRSA. The antibacterial activity CSN films were compared with three commercially available dressings (Aquacel Ag®, Bactigras®, and Kaltostat®) and Quench cream. Statistical analysis of the results indicated that the developed CSN films were equally or even more effective than commercial products. Thus the fabricated CSN films may act as a potential candidate to overcome the emerging antibiotic resistance particularly in hospital-acquired skin infections caused by MRSA. Copyright © 2018. Published by Elsevier B.V.

Anomalous DC Hall response in noncentrosymmetric tilted Weyl semimetals

NASA Astrophysics Data System (ADS)

Mukherjee, S. P.; Carbotte, J. P.

2018-03-01

Weyl nodes come in pairs of opposite chirality. For broken time reversal symmetry (TR) they are displaced in momentum space by {Q} and the anomalous DC Hall conductivity σxy is proportional to {Q} at charge neutrality. For finite doping there are additive corrections to σxy which depend on the chemical potential as well as on the tilt (C ) of the Dirac cones and on their relative orientation. If inversion symmetry (I) is also broken the Weyl nodes are shifted in energy by an amount Q0 . This introduces further changes in σxy and we provide simple analytic formulas for these modifications for both type I (C<1 ) and type II (C>1 , overtilted) Weyl. For type I when the Weyl nodes have equal magnitude but oppositely directed tilts, the correction to σxy is proportional to the chemical potential μ and completely independent of the energy shift Q0 . When instead the tilts are parallel, the correction is linear in Q0 and μ drops out. For type II the corrections involve both μ and Q0 , are nonlinear and also involve a momentum cut off. We discuss the implied changes to the Nernst coefficient and to the thermal Hall effect of a finite Q0 .

Automated recognition and tracking of aerosol threat plumes with an IR camera pod

NASA Astrophysics Data System (ADS)

Fauth, Ryan; Powell, Christopher; Gruber, Thomas; Clapp, Dan

2012-06-01

Protection of fixed sites from chemical, biological, or radiological aerosol plume attacks depends on early warning so that there is time to take mitigating actions. Early warning requires continuous, autonomous, and rapid coverage of large surrounding areas; however, this must be done at an affordable cost. Once a potential threat plume is detected though, a different type of sensor (e.g., a more expensive, slower sensor) may be cued for identification purposes, but the problem is to quickly identify all of the potential threats around the fixed site of interest. To address this problem of low cost, persistent, wide area surveillance, an IR camera pod and multi-image stitching and processing algorithms have been developed for automatic recognition and tracking of aerosol plumes. A rugged, modular, static pod design, which accommodates as many as four micro-bolometer IR cameras for 45deg to 180deg of azimuth coverage, is presented. Various OpenCV1 based image-processing algorithms, including stitching of multiple adjacent FOVs, recognition of aerosol plume objects, and the tracking of aerosol plumes, are presented using process block diagrams and sample field test results, including chemical and biological simulant plumes. Methods for dealing with the background removal, brightness equalization between images, and focus quality for optimal plume tracking are also discussed.

Assessing Susceptibility from Early-Life Exposure to Carcinogens

PubMed Central

Barton, Hugh A.; Cogliano, V. James; Flowers, Lynn; Valcovic, Larry; Setzer, R. Woodrow; Woodruff, Tracey J.

2005-01-01

Cancer risk assessment methods currently assume that children and adults are equally susceptible to exposure to chemicals. We reviewed available scientific literature to determine whether this was scientifically supported. We identified more than 50 chemicals causing cancer after perinatal exposure. Human data are extremely limited, with radiation exposures showing increased early susceptibility at some tumor sites. Twenty-seven rodent studies for 18 chemicals had sufficient data after postnatal and adult exposures to quantitatively estimate potential increased susceptibility from early-life exposure, calculated as the ratio of juvenile to adult cancer potencies for three study types: acute dosing, repeated dosing, and lifetime dosing. Twelve of the chemicals act through a mutagenic mode of action. For these, the geometric mean ratio was 11 for lifetime exposures and 8.7 for repeat exposures, with a ratio of 10 for these studies combined. The geometric mean ratio for acute studies is 1.5, which was influenced by tissue-specific results [geometric mean ratios for kidney, leukemia, liver, lymph, mammary, nerve, reticular tissue, thymic lymphoma, and uterus/vagina > 1 (range, 1.6–8.1); forestomach, harderian gland, ovaries, and thyroid < 1 (range, 0.033–0.45)]. Chemicals causing cancer through other modes of action indicate some increased susceptibility from postnatal exposure (geometric mean ratio is 3.4 for lifetime exposure, 2.2 for repeat exposure). Early exposures to compounds with endocrine activity sometimes produce different tumors after exposures at different ages. These analyses suggest increased susceptibility to cancer from early-life exposure, particularly for chemicals acting through a mutagenic mode of action. PMID:16140616

Evaluation of potential toxicity from co-exposure to three CNS depressants (toluene, ethylbenzene, and xylene) under resting and working conditions using PBPK modeling.

PubMed

Dennison, James E; Bigelow, Philip L; Mumtaz, Moiz M; Andersen, Melvin E; Dobrev, Ivan D; Yang, Raymond S H

2005-03-01

Under OSHA and American Conference of Governmental Industrial Hygienists (ACGIH) guidelines, the mixture formula (unity calculation) provides a method for evaluating exposures to mixtures of chemicals that cause similar toxicities. According to the formula, if exposures are reduced in proportion to the number of chemicals and their respective exposure limits, the overall exposure is acceptable. This approach assumes that responses are additive, which is not the case when pharmacokinetic interactions occur. To determine the validity of the additivity assumption, we performed unity calculations for a variety of exposures to toluene, ethylbenzene, and/or xylene using the concentration of each chemical in blood in the calculation instead of the inhaled concentration. The blood concentrations were predicted using a validated physiologically based pharmacokinetic (PBPK) model to allow exploration of a variety of exposure scenarios. In addition, the Occupational Safety and Health Administration and ACGIH occupational exposure limits were largely based on studies of humans or animals that were resting during exposure. The PBPK model was also used to determine the increased concentration of chemicals in the blood when employees were exercising or performing manual work. At rest, a modest overexposure occurs due to pharmacokinetic interactions when exposure is equal to levels where a unity calculation is 1.0 based on threshold limit values (TLVs). Under work load, however, internal exposure was 87%higher than provided by the TLVs. When exposures were controlled by a unity calculation based on permissible exposure limits (PELs), internal exposure was 2.9 and 4.6 times the exposures at the TLVs at rest and workload, respectively. If exposure was equal to PELs outright, internal exposure was 12.5 and 16 times the exposure at the TLVs at rest and workload, respectively. These analyses indicate the importance of (1) selecting appropriate exposure limits, (2) performing unity calculations, and (3) considering the effect of work load on internal doses, and they illustrate the utility of PBPK modeling in occupational health risk assessment.

Antimicrobial and Antiproliferative Potential of Anadenanthera colubrina (Vell.) Brenan

PubMed Central

Lima, Rennaly de Freitas; Alves, Érika Ponchet; Rosalen, Pedro Luiz; Ruiz, Ana Lúcia Tasca Gois; Teixeira Duarte, Marta Cristina; Góes, Vivian Fernandes Furletti; de Medeiros, Ana Cláudia Dantas; Pereira, Jozinete Vieira; Godoy, Gustavo Pina; Melo de Brito Costa, Edja Maria

2014-01-01

The aim of the present study was to perform an in vitro analysis of the antimicrobial and antiproliferative potential of an extract from Anadenanthera colubrina (Vell.) Brenan (angico) and chemically characterize the crude extract. Antimicrobial action was evaluated based on the minimum inhibitory concentration (MIC), minimum bactericidal/fungicidal concentration, and the inhibition of formation to oral biofilm. Cell morphology was determined through scanning electron microscopy (SEM). Six strains of tumor cells were used for the determination of antiproliferative potential. The extract demonstrated strong antifungal activity against Candida albicans ATCC 18804 (MIC = 0.031 mg/mL), with similar activity found regarding the ethyl acetate fraction. The extract and active fraction also demonstrated the capacity to inhibit the formation of Candida albicans to oral biofilm after 48 hours, with median values equal to or greater than the control group, but the difference did not achieve statistical significance (P > 0.05). SEM revealed alterations in the cell morphology of the yeast. Regarding antiproliferative activity, the extract demonstrated cytostatic potential in all strains tested. The present findings suggest strong antifungal potential for Anadenanthera colubrina (Vell.) Brenan as well as a tendency toward diminishing the growth of human tumor cells. PMID:25093029

Industrial applications using BASF eco-efficiency analysis: perspectives on green engineering principles.

PubMed

Shonnard, David R; Kicherer, Andreas; Saling, Peter

2003-12-01

Life without chemicals would be inconceivable, but the potential risks and impacts to the environment associated with chemical production and chemical products are viewed critically. Eco-efficiency analysis considers the economic and life cycle environmental effects of a product or process, giving these equal weighting. The major elements of the environmental assessment include primary energy use, raw materials utilization, emissions to all media, toxicity, safety risk, and land use. The relevance of each environmental category and also for the economic versus the environmental impacts is evaluated using national emissions and economic data. The eco-efficiency analysis method of BASF is briefly presented, and results from three applications to chemical processes and products are summarized. Through these applications, the eco-efficiency analyses mostly confirm the 12 Principles listed in Anastas and Zimmerman (Environ. Sci. Technol. 2003, 37(5), 94A), with the exception that, in one application, production systems based on bio-based feedstocks were not the most eco-efficient as compared to those based on fossil resources. Over 180 eco-efficiency analyses have been conducted at BASF, and their results have been used to support strategic decision-making, marketing, research and development, and communication with external parties. Eco-efficiency analysis, as one important strategy and success factor in sustainable development, will continue to be a very strong operational tool at BASF.

Characterization and evaluation of a modified local lymph node assay using ATP content as a non-radio isotopic endpoint.

PubMed

Idehara, Kenji; Yamagishi, Gaku; Yamashita, Kunihiko; Ito, Michio

2008-01-01

The murine local lymph node assay (LLNA) is an accepted and widely used method for assessing the skin-sensitizing potential of chemicals. Here, we describe a non-radio isotopic modified LLNA in which adenosine triphosphate (ATP) content is used as an endpoint instead of radioisotope (RI); the method is termed LLNA modified by Daicel based on ATP content (LLNA-DA). Groups of female CBA/JNCrlj mice were treated topically on the dorsum of both ears with test chemicals or a vehicle control on days 1, 2, and 3; an additional fourth application was conducted on day 7. Pretreatment with 1% sodium lauryl sulfate solution was performed 1 h before each application. On day 8, the amount of ATP in the draining auricular lymph nodes was measured as an alternative endpoint by the luciferin-luciferase assay in terms of bioluminescence (relative light units, RLU). A stimulation index (SI) relative to the concurrent vehicle control was derived based on the RLU value, and an SI of 3 was set as the cut-off value. Using the LLNA-DA method, 31 chemicals were tested and the results were compared with those of other test methods. The accuracy of LLNA-DA vs LLNA, guinea pig tests, and human tests was 93% (28/30), 80% (20/25), and 79% (15/19), respectively. The estimated concentration (EC) 3 value was calculated and compared with that of the original LLNA. It was found that the EC3 values obtained by LLNA-DA were almost equal to those obtained by the original LLNA. The SI value based on ATP content is similar to that of the original LLNA as a result of the modifications in the chemical treatment procedure, which contribute to improving the SI value. It is concluded that LLNA-DA is a promising non-RI alternative method for evaluating the skin-sensitizing potential of chemicals.

In situ FTIR microspectroscopy of extravasated blood-damaged brain tissue

NASA Astrophysics Data System (ADS)

Wetzel, David L.; Le Vine, Steven M.

1994-01-01

Fourier transform infrared (FT-IR) microspectroscopy enables the collection of infrared spectra from microscopic regions of tissue sections. The objectives of this study were to utilize FT-IR microspectroscopy to analyze the spatial distribution of chemical changes that result from the extravasation of blood into the brain and to determine if products of free radical damage are associated with the damaged areas. An animal model that involves the injection of blood into the white matter of rat brains was used. Maps depicting the relative concentrations of chemical functional groups of lesioned sites and surrounding areas were made. Significant decreases were observed for CH2, C equals O, P equals O, and HO-C-H functional groups at the lesioned site and penumbra regions compared to the neighboring normal tissue areas.

Computerized In Vitro Test for Chemical Toxicity Based on Tetrahymena Swimming Patterns

NASA Technical Reports Server (NTRS)

Noever, David A.; Matsos, Helen C.; Cronise, Raymond J.; Looger, Loren L.; Relwani, Rachna A.; Johnson, Jacqueline U.

1994-01-01

An apparatus and a method for rapidly determining chemical toxicity have been evaluated as an alternative to the rabbit eye initancy test (Draize). The toxicity monitor includes an automated scoring of how motile biological cells (Tetrahymena pyriformis) slow down or otherwise change their swimming patterns in a hostile chemical environment. The method, called the motility assay (MA), is tested for 30 s to determine the chemical toxicity in 20 aqueous samples containing trace organics and salts. With equal or better detection limits, results compare favorably to in vivo animal tests of eye irritancy.

Chemical and Physical Properties of Hi-Cal-2

NASA Technical Reports Server (NTRS)

Spakowski, A. E.; Allen, Harrison, Jr.; Caves, Robert M.

1955-01-01

As part of the Navy Project Zip to consider various boron-containing materials as possible high-energy fuels, the chemical and physical properties of Hi-Cal-2 prepared by the Callery Chemical Company were evaluated at the NACA Lewis laboratory. Elemental chemical analysis, heat of combustion, vapor pressure and decomposition, freezing point, density, self ignition temperature, flash point, and blow-out velocity were determined for the fuel. Although the precision of measurement of these properties was not equal to that obtained for hydrocarbons, this special release research memorandum was prepared to make the data available as soon as possible.

Method for the simultaneous preparation of Radon-211, Xenon-125, Xenon-123, Astatine-211, Iodine-125 and Iodine-123

DOEpatents

Mirzadeh, Saed; Lambrecht, Richard M.

1987-01-01

A method for simultaneously preparing Radon-211, Astatine-211, Xenon-125, Xenon-123, Iodine-125 and Iodine-123 in a process that includes irradiating a fertile metal material then using a one-step chemical procedure to collect a first mixture of about equal amounts of Radon-211 and Xenon-125, and a separate second mixture of about equal amounts of Iodine-123 and Astatine-211.

Epigenetic alterations induced by genotoxic occupational and environmental human chemical carcinogens: A systematic literature review

PubMed Central

Chappell, Grace; Pogribny, Igor P.; Guyton, Kathryn Z.; Rusyn, Ivan

2016-01-01

Accumulating evidence suggests that epigenetic alterations play an important role in chemically-induced carcinogenesis. Although the epigenome and genome may be equally important in carcinogenicity, the genotoxicity of chemical agents and exposure-related transcriptomic responses have been more thoroughly studied and characterized. To better understand the evidence for epigenetic alterations of human carcinogens, and the potential association with genotoxic endpoints, we conducted a systematic review of published studies of genotoxic carcinogens that reported epigenetic endpoints. Specifically, we searched for publications reporting epigenetic effects for the 28 agents and occupations included in Monograph Volume 100F of the International Agency for the Research on Cancer (IARC) that were classified as “carcinogenic to humans” (Group 1) with strong evidence of genotoxic mechanisms of carcinogenesis. We identified a total of 158 studies that evaluated epigenetic alterations for 12 of these 28 carcinogenic agents and occupations (1,3-butadiene, 4-aminobiphenyl, aflatoxins, benzene, benzidine, benzo[a]pyrene, coke production, formaldehyde, occupational exposure as a painter, sulfur mustard, and vinyl chloride). Aberrant DNA methylation was most commonly studied, followed by altered expression of non-coding RNAs and histone changes (totaling 85, 59 and 25 studies, respectively). For 3 carcinogens (aflatoxins, benzene and benzo[a]pyrene), 10 or more studies reported epigenetic effects. However, epigenetic studies were sparse for the remaining 9 carcinogens; for 4 agents, only 1 or 2 published reports were identified. While further research is needed to better identify carcinogenesis-associated epigenetic perturbations for many potential carcinogens, published reports on specific epigenetic endpoints can be systematically identified and increasingly incorporated in cancer hazard assessments. PMID:27234561

Rotational Spectrum, Conformational Composition, Intramolecular Hydrogen Bonding, and Quantum Chemical Calculations of Mercaptoacetonitrile (HSCH2C≡N), a Compound of Potential Astrochemical Interest.

PubMed

Møllendal, Harald; Samdal, Svein; Guillemin, Jean-Claude

2016-03-31

The microwave spectra of mercaptoacetonitrile (HSCH2C≡N) and one deuterated species (DSCH2C≡N) were investigated in the 7.5-124 GHz spectral interval. The spectra of two conformers denoted SC and AP were assigned. The H-S-C-C chain of atoms is synclinal in SC and anti-periplanar in AP. The ground state of SC is split into two substates separated by a comparatively small energy difference resulting in closely spaced transitions with equal intensities. Several transitions of the parent species of SC deviate from Watson's Hamiltonian. Only slight improvements were obtained using a Hamiltonian that takes coupling between the two substates into account. Deviations from Watson's Hamiltonian were also observed for the parent species of AP. However, the spectrum of the deuterated species, which was investigated only for the SC conformer, fits satisfactorily to Watson's Hamiltonian. Relative intensity measurements found SC to be lower in energy than AP by 3.8(3) kJ/mol. The strength of the intramolecular hydrogen bond between the thiol and cyano groups was estimated to be ∼2.1 kJ/mol. The microwave work was augmented by quantum chemical calculations at CCSD and MP2 levels using basis sets of minimum triple-ζ quality. Mercaptoacetonitrile has astrochemical interest, and the spectra presented herein should be useful for a potential identification of this compound in the interstellar medium. Three different ways of generating mercaptoacetonitrile from compounds already found in the interstellar medium were explored by quantum chemical calculations.

Chemical composition, anthelmintic, antibacterial and antioxidant effects of Thymus bovei essential oil.

PubMed

Jaradat, Nidal; Adwan, Lina; K'aibni, Shadi; Shraim, Naser; Zaid, Abdel Naser

2016-10-26

It has been recently recognized that oxidative stress, helminth and microbial infections are the cause of much illness found in the underdeveloped, developing and developed countries. The present study was undertaken to identify the chemical composition, and to assess anthelmintic, antimicrobial and antioxidant effects of Thymus bovei essential oil. The chemical composition of the essential oil was analyzed using gas chromatography mass spectrometry (GC-MS). Antimicrobial activity was tested against the selected strains from American Type Culture Collection (ATCC) and clinical isolates such as Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, Methicillin Resistant Staphylococcus aureus, Candida albicans using MIC assay. The anthelmintic assay was carried out on adult earthworm (Pheretima posthuma), while antioxidant activity was analyzed using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging method. Trans-geraniol (35.38 %), α-citral (20.37 %) and β-citral (14.76 %) were the major compounds comprising 70.51 % of the essential oil. Our results showed that T. bovei essential oil exhibited strong anthelmintic activity, even higher than piperazine citrate, the used reference standard, with potential antioxidant activity almost equal to the Trolox standard. Furthermore, T. bovei essential oil had powerful antibacterial and antifungal activities against the studied pathogens. Essential oil of T. bovei exerted excellent antioxidant, antimicrobial, and anthelmintic activities. Moreover, this study found that T. bovei volatile oil contains active substances that could potentially be used as natural preservatives in food and pharmaceutical industries, these substances could also be employed for developing new anthelmintic, antimicrobial and antioxidant agents.

Estimation of the chemical rank for the three-way data: a principal norm vector orthogonal projection approach.

PubMed

Hong-Ping, Xie; Jian-Hui, Jiang; Guo-Li, Shen; Ru-Qin, Yu

2002-01-01

A new approach for estimating the chemical rank of the three-way array called the principal norm vector orthogonal projection method has been proposed. The method is based on the fact that the chemical rank of the three-way data array is equal to one of the column space of the unfolded matrix along the spectral or chromatographic mode. A vector with maximum Frobenius norm is selected among all the column vectors of the unfolded matrix as the principal norm vector (PNV). A transformation is conducted for the column vectors with an orthogonal projection matrix formulated by PNV. The mathematical rank of the column space of the residual matrix thus obtained should decrease by one. Such orthogonal projection is carried out repeatedly till the contribution of chemical species to the signal data is all deleted. At this time the decrease of the mathematical rank would equal that of the chemical rank, and the remaining residual subspace would entirely be due to the noise contribution. The chemical rank can be estimated easily by using an F-test. The method has been used successfully to the simulated HPLC-DAD type three-way data array and two real excitation-emission fluorescence data sets of amino acid mixtures and dye mixtures. The simulation with added relatively high level noise shows that the method is robust in resisting the heteroscedastic noise. The proposed algorithm is simple and easy to program with quite light computational burden.

Combating Terrorism: 2005 TSWG Review

DTIC Science & Technology

2005-01-01

will have a greater capacity and will be more compact than existing kits. Advanced Hybrid Chemical Detection System Existing sensor systems to...detect chemical agents are either very expensive or provide limited sensitivity and response. Avir, LLC designed and built a hybrid detection system for... hybrid system at an equally low cost. The system has undergone live-agent testing and environmental testing. Extended field-testing in select buildings

Surgical sterilization: an underutilized procedure for evaluating the merits of induced sterility

USGS Publications Warehouse

Kennelly, James J.; Converse, Kathryn A.

1993-01-01

Despite more than 4 decades of effort, development of effective wildlife damage control programs based on sterilization of target species has met with limited success. This is partly due to the fact that investigators have assumed, rather than empirically tested, whether the reproductive strategies of the target populations were vulnerable to the planned treatment. Equally important, methods selected to include sterility usually involve a chemical agent that can affect sociosexual behaviors of the nuisance population. In this report, we illustrate how surgically induced sterility circumvents both problems--how the concept without the potentially confounding secondary effects of a chemical. We assessed the merits of initiating research to develop a male chemosterilant for Norway rats, red-winged blackbirds, beaver, and Canada geese by inducing sterility surgically. The infidelity of many red-winged females to their polygynous territorial male was surprising and argued against searching for a male sterilant. On the other hand, beaver and Canada goose studies confirmed previous reports that both form par-bonds and are monogamous. Both should be vulnerable to a male chemosterilant approach, and research toward this goal is justified.

Equalizer system and method for series connected energy storing devices

DOEpatents

Rouillard, Jean; Comte, Christophe; Hagen, Ronald A.; Knudson, Orlin B.; Morin, Andre; Ross, Guy

1999-01-01

An apparatus and method for regulating the charge voltage of a number of electrochemical cells connected in series is disclosed. Equalization circuitry is provided to control the amount of charge current supplied to individual electrochemical cells included within the series string of electrochemical cells without interrupting the flow of charge current through the series string. The equalization circuitry balances the potential of each of the electrochemical cells to within a pre-determined voltage setpoint tolerance during charging, and, if necessary, prior to initiating charging. Equalization of cell potentials may be effected toward the end of a charge cycle or throughout the charge cycle. Overcharge protection is also provided for each of the electrochemical cells coupled to the series connection. During a discharge mode of operation in accordance with one embodiment, the equalization circuitry is substantially non-conductive with respect to the flow of discharge current from the series string of electrochemical cells. In accordance with another embodiment, equalization of the series string of cells is effected during a discharge cycle.

Exact results in nonequilibrium statistical mechanics: Formalism and applications in chemical kinetics and single-molecule free energy estimation

NASA Astrophysics Data System (ADS)

Adib, Artur B.

In the last two decades or so, a collection of results in nonequilibrium statistical mechanics that departs from the traditional near-equilibrium framework introduced by Lars Onsager in 1931 has been derived, yielding new fundamental insights into far-from-equilibrium processes in general. Apart from offering a more quantitative statement of the second law of thermodynamics, some of these results---typified by the so-called "Jarzynski equality"---have also offered novel means of estimating equilibrium quantities from nonequilibrium processes, such as free energy differences from single-molecule "pulling" experiments. This thesis contributes to such efforts by offering three novel results in nonequilibrium statistical mechanics: (a) The entropic analog of the Jarzynski equality; (b) A methodology for estimating free energies from "clamp-and-release" nonequilibrium processes; and (c) A directly measurable symmetry relation in chemical kinetics similar to (but more general than) chemical detailed balance. These results share in common the feature of remaining valid outside Onsager's near-equilibrium regime, and bear direct applicability in protein folding kinetics as well as in single-molecule free energy estimation.

Density-functional expansion methods: Grand challenges.

PubMed

Giese, Timothy J; York, Darrin M

2012-03-01

We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

Energetics of sodium transport in toad urinary bladder.

PubMed Central

Canessa, M; Labarca, P; DiBona, D R; Leaf, A

1978-01-01

The ratio of the rate of transepithelial sodium transport, JNa, across the isolated toad urinary bladder to the simultaneously measured rate of transport-dependent metabolism, JsbCO2, has been measured as a function of the transepithelial electrical voltage, deltapsi. The ratio remains constant with a mean value of 18 to 20 over the range of imposed voltages of 0 to +70 mV. With increasing hyperpolarization of the bladder, JNa decreases and the calculated electromotive force or apparent "ENa" of the sodium pump increases. From thermodynamic and kinetic arguments it is shown that the apparent "ENa" approaches the maximal electrochemical potential gradient, ENa, against which sodium can be transported by this tissue only when JNa approximately 0. At this unique condition F ENa (in which F is the Faraday constant) is the maximal free energy of the chemical reaction driving sodium transport and thus equal to the maximal extramitochondrial phosphorylation potential and the maximal free energy of the mitochondrial respiratory chain within the transporting cells. PMID:100789

17 CFR 240.15c2-12 - Municipal securities disclosure.

Code of Federal Regulations, 2010 CFR

2010-04-01

... business day, by first-class mail or other equally prompt means, to any potential customer, on request, a... and in sufficient time to accompany any confirmation that requests payment from any customer, copies... other equally prompt means, to any potential customer, on request, a single copy of the final official...

Statistical mechanics study on wetting behaviors of Ne on Mg surface

NASA Astrophysics Data System (ADS)

Zhou, S.; Zhang, M.

2017-04-01

Wetting behavior of Ne adsorbed on a Mg surface, first investigated by means of a grand canonical Monte Carlo method in a previous publication (M. J. Bojan, G. Stan, S. Curtarolo, W. A. Steele, and M. W. Cole, Phys. Rev. E, 1999, 59, 864), is again studied by means of classical density functional theory. The Ne-Ne interaction is taken to be of the Lennard-Jones form, while the Ne-surface interaction is derived from an electronic density functional theory. The wetting phase diagram is calculated, and the isotherm shapes, energy and structural properties of the adsorbed films are examined. The present calculations indicate that the system exhibits first-order pre-wetting transition at temperatures above a wetting temperature of Tw≈24 K, and below a critical pre-wetting temperature of Tpwc≈25.09 K. The present findings include (i) in the pre-wetting temperature region, the pre-wetting transition is mixed with many layering transitions; after pre-wetting, the film thickness discontinuously increases (due to frequent occurrences of the layering transitions) and eventually diverges as the chemical potential approaches and eventually equals the saturation value. (ii) Occurrence of the layering transition remains above Tpwc, and the increase of the film thickness with the chemical potential is discontinuous. (iii) Below the wetting temperature, the layering transitions frequently occur and tend to gather together more closely as the saturation is approached.

CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods.

PubMed

Zhang, Li; Ai, Haixin; Chen, Wen; Yin, Zimo; Hu, Huan; Zhu, Junfeng; Zhao, Jian; Zhao, Qi; Liu, Hongsheng

2017-05-18

Carcinogenicity refers to a highly toxic end point of certain chemicals, and has become an important issue in the drug development process. In this study, three novel ensemble classification models, namely Ensemble SVM, Ensemble RF, and Ensemble XGBoost, were developed to predict carcinogenicity of chemicals using seven types of molecular fingerprints and three machine learning methods based on a dataset containing 1003 diverse compounds with rat carcinogenicity. Among these three models, Ensemble XGBoost is found to be the best, giving an average accuracy of 70.1 ± 2.9%, sensitivity of 67.0 ± 5.0%, and specificity of 73.1 ± 4.4% in five-fold cross-validation and an accuracy of 70.0%, sensitivity of 65.2%, and specificity of 76.5% in external validation. In comparison with some recent methods, the ensemble models outperform some machine learning-based approaches and yield equal accuracy and higher specificity but lower sensitivity than rule-based expert systems. It is also found that the ensemble models could be further improved if more data were available. As an application, the ensemble models are employed to discover potential carcinogens in the DrugBank database. The results indicate that the proposed models are helpful in predicting the carcinogenicity of chemicals. A web server called CarcinoPred-EL has been built for these models ( http://ccsipb.lnu.edu.cn/toxicity/CarcinoPred-EL/ ).

Local thermodynamics and the generalized Gibbs-Duhem equation in systems with long-range interactions.

PubMed

Latella, Ivan; Pérez-Madrid, Agustín

2013-10-01

The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the interparticle distance. We compute the local entropy, Helmholtz free energy, and grand potential per particle in the microcanonical, canonical, and grand canonical ensembles, respectively. From the local entropy per particle we obtain the local equation of state of the system by using the condition of local thermodynamic equilibrium. This local equation of state has the form of the ideal gas equation of state, but with the density depending on the potential characterizing long-range interactions. By volume integration of the relation between the different thermodynamic potentials at the local level, we find the corresponding equation satisfied by the potentials at the global level. It is shown that the potential energy enters as a thermodynamic variable that modifies the global thermodynamic potentials. As a result, we find a generalized Gibbs-Duhem equation that relates the potential energy to the temperature, pressure, and chemical potential. For the marginal case where the power of the decaying interaction potential is equal to the dimension of the space, the usual Gibbs-Duhem equation is recovered. As examples of the application of this equation, we consider spatially uniform interaction potentials and the self-gravitating gas. We also point out a close relationship with the thermodynamics of small systems.

Preparation of dilute magnetic semiconductor films by metalorganic chemical vapor deposition

NASA Technical Reports Server (NTRS)

Nouhi, Akbar (Inventor); Stirn, Richard J. (Inventor)

1988-01-01

A method for preparation of a dilute magnetic semiconductor (DMS) film is provided, in which a Group II metal source, a Group VI metal source and a transition metal magnetic ion source are pyrolyzed in the reactor of a metalorganic chemical vapor deposition (MOCVD) system by contact with a heated substrate. As an example, the preparation of films of Cd(sub 1-x)Mn(sub x)Te, in which 0 is less than or equal to x less than or equal to 0.7, on suitable substrates (e.g., GaAs) is described. As a source of manganese, tricarbonyl (methylcyclopentadienyl) manganese (TCPMn) is employed. To prevent TCPMn condensation during its introduction into the reactor, the gas lines, valves and reactor tubes are heated. A thin-film solar cell of n-i-p structure, in which the i-type layer comprises a DMS, is also described; the i-type layer is suitably prepared by MOCVD.

Complexation of copper by aquatic humic substances from different environments

USGS Publications Warehouse

McKnight, Diane M.; Feder, Gerald L.; Thurman, E. Michael; Wershaw, Robert L.

1983-01-01

The copper-complexing properties of aquatic humic substances isolated from eighteen different environments were characterized by potentiometric titration, using a cupric ion selective electrode. Potentiometric data were analyzed using FITEQL, a computer program for the determination of chemical equilibrium constants from experimental data. All the aquatic humic substances could be modelled as having two types of Cu(II)-binding sites: one with K equal to about 106 and a concentration of 1.0 ± 0.4 × 10−6 M(mg C)−1 and another with K equal to about 108 and a concentration of 2.6 ± 1.6 × 10−7 M(mg C)−1.A method is described for estimating the Cu(II)-binding sites associated with dissolved humic substances in natural water based on a measurement of dissolved organic carbon, which may be helpful in evaluating chemical processes controlling speciation of Cu and bioavailability of Cu to aquatic organisms.

Human monoclonal antibody homodimers. Effect of valency on in vitro and in vivo antibacterial activity.

PubMed

Wolff, E A; Esselstyn, J; Maloney, G; Raff, H V

1992-04-15

Human IgG1 mAb dimers specific for either group B streptococci or Escherichia coli K1 bacteria were formed using chemical cross-linkers. The effect of antibody valency on biologic efficacy was investigated by comparing the IgG dimers against the corresponding IgG monomers. Binding activity and relative avidity were assessed using Ag binding and competition ELISA, and functional activity was analyzed using opsonophagocytic assays. These in vitro assays revealed that the dimers were greater than or equal to 50-fold more active than the monomers. A neonatal rat infection model showed the in vivo protective efficacy of the dimers was greater than or equal to 20-fold greater than that of the monomers. Enhancing the activity of mAb by chemical cross-linking may be a useful strategy for salvaging low affinity IgG mAb that possess poor functional properties.

Electrostatics of a Family of Conducting Toroids

ERIC Educational Resources Information Center

Lekner, John

2009-01-01

An exact solution is found for the electrostatic potential of a family of conducting charged toroids. The toroids are characterized by two lengths "a" and "b", with "a" greater than or equal to "2b". They are closed, with no hole in the "doughnut". The results are obtained by considering the potential of two equal charges, displaced from the…

Imaging residue transfer into egg yolks.

PubMed

Donoghue, D J; Myers, K

2000-12-01

Prediction models for residue transfer into eggs are being developed. Recent results indicate that the developing egg yolk serves as an important storage depot for chemical residues. The current study was conducted to visualize incorporation and potential compartmentalization of drug residues in developing egg yolks. To this end, the drug magnevist was injected into hens to evaluate drug transfer into either early- or late-developing yolks. High-resolution magnetic resonance images (MRI) of drug residues in eggs were acquired using a 1.5 T Siemens Magnetom clinical scanner. A 10-cm circular surface coil was used for receiving the magnetic resonance signal. The eggs were positioned inside the coil cavity for an improved signal to noise ratio (SNR). Gradient-echo images were used to locate the centers of the eggs and to prescribe the position of the high-resolution image slab. The images were recorded using an inversion time (T1) weighted magnetization-prepared, rapid acquisition, gradient-recalled-echo (MPRAGE) pulse sequence. The sequence parameters used were as follows: repetition time (TR) equals 12 ms, echo time (TE) equals 5 ms, field of view (FOV) equals 200, TI = 10 ms, 1.25-mm slice thickness, and a matrix of 200 x 256. Following dosing, images of drug residues in eggs indicate that drugs can be incorporated and compartmentalized into ring structures within individual developing egg yolks. These results have significant human food safety implications because even after only a single dose, sequestered drug residues may be stored and later released to contaminate eggs for days to weeks after dosing.

Epigenetic alterations induced by genotoxic occupational and environmental human chemical carcinogens: A systematic literature review.

PubMed

Chappell, Grace; Pogribny, Igor P; Guyton, Kathryn Z; Rusyn, Ivan

2016-01-01

Accumulating evidence suggests that epigenetic alterations play an important role in chemically-induced carcinogenesis. Although the epigenome and genome may be equally important in carcinogenicity, the genotoxicity of chemical agents and exposure-related transcriptomic responses have been more thoroughly studied and characterized. To better understand the evidence for epigenetic alterations of human carcinogens, and the potential association with genotoxic endpoints, we conducted a systematic review of published studies of genotoxic carcinogens that reported epigenetic endpoints. Specifically, we searched for publications reporting epigenetic effects for the 28 agents and occupations included in Monograph Volume 100F of the International Agency for the Research on Cancer (IARC) that were classified as "carcinogenic to humans" (Group 1) with strong evidence of genotoxic mechanisms of carcinogenesis. We identified a total of 158 studies that evaluated epigenetic alterations for 12 of these 28 carcinogenic agents and occupations (1,3-butadiene, 4-aminobiphenyl, aflatoxins, benzene, benzidine, benzo[a]pyrene, coke production, formaldehyde, occupational exposure as a painter, sulfur mustard, and vinyl chloride). Aberrant DNA methylation was most commonly studied, followed by altered expression of non-coding RNAs and histone changes (totaling 85, 59 and 25 studies, respectively). For 3 carcinogens (aflatoxins, benzene and benzo[a]pyrene), 10 or more studies reported epigenetic effects. However, epigenetic studies were sparse for the remaining 9 carcinogens; for 4 agents, only 1 or 2 published reports were identified. While further research is needed to better identify carcinogenesis-associated epigenetic perturbations for many potential carcinogens, published reports on specific epigenetic endpoints can be systematically identified and increasingly incorporated in cancer hazard assessments. Copyright © 2016 Elsevier B.V. All rights reserved.

Mixed Waste Focus Area alternative oxidation technologies development and demonstration program

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

Borduin, L.C.; Fewell, T.; Gombert, D.

1998-07-01

The Mixed Waste Focus Area (MWFA) is currently supporting the development and demonstration of several alternative oxidation technology (AOT) processes for treatment of combustible mixed low-level wastes. The impetus for this support derives from regulatory and political hurdles frequently encountered by traditional thermal techniques, primarily incinerators. AOTs have been defined as technologies that destroy organic material without using open-flame reactions. Whether thermal or nonthermal, the processes have the potential advantages of relatively low-volume gaseous emissions, generation of few or no dioxin/furan compounds, and operation at low enough temperatures that metals (except mercury) and most radionuclides are not volatilized. Technology developmentmore » and demonstration are needed to confirm and realize the potential of AOTs and to compare them on an equal basis with their fully demonstrated thermal counterparts. AOTs include both thermal and nonthermal processes that oxidize organic wastes but operate under significantly different physical and chemical conditions than incinerators. Nonthermal processes currently being studied include Delphi DETOX and acid digestion at the Savannah River Site, and direct chemical oxidation at Lawrence Livermore National Laboratory. All three technologies are at advanced stages of development or are entering the demonstration phase. Nonflame thermal processes include catalytic chemical oxidation, which is being developed and deployed at Lawrence Berkeley National Laboratory, and team reforming, a commercial process being supported by Department of Energy. Related technologies include two low-flow, secondary oxidation processes (Phoenix and Thermatrix units) that have been tested at MSE, Inc., in Butte, Montana. Although testing is complete on some AOT technologies, most require additional support to complete some or all of the identified development objectives. Brief descriptions, status, and planned paths forward for each of the technologies are presented.« less

Conditions for extinction events in chemical reaction networks with discrete state spaces.

PubMed

Johnston, Matthew D; Anderson, David F; Craciun, Gheorghe; Brijder, Robert

2018-05-01

We study chemical reaction networks with discrete state spaces and present sufficient conditions on the structure of the network that guarantee the system exhibits an extinction event. The conditions we derive involve creating a modified chemical reaction network called a domination-expanded reaction network and then checking properties of this network. Unlike previous results, our analysis allows algorithmic implementation via systems of equalities and inequalities and suggests sequences of reactions which may lead to extinction events. We apply the results to several networks including an EnvZ-OmpR signaling pathway in Escherichia coli.

Chemistry Division. Quarterly progress report for period ending June 30, 1949

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

Not Available

1949-09-14

Progress reports are presented for the following tasks: (1) nuclear and chemical properties of heavy elements (solution chemistry, phase rule studies); (2) nuclear and chemical properties of elements in the fission product region; (3) general nuclear chemistry; (4) radio-organic chemistry; (5) chemistry of separations processes; (6) physical chemistry and chemical physics; (7) radiation chemistry; (8) physical measurements and instrumentation; and (9) analytical chemistry. The program of the chemistry division is divided into two efforts of approximately equal weight with respect to number of personnel, chemical research, and analytical service for the Laboratory. The various research problems fall into the followingmore » classifications: (1) chemical separation processes for isolation and recovery of fissionable material, production of radioisotopes, and military applications; (2) reactor development; and (3) fundamental research.« less

Energy value of soil organic matter and costs of its restoration

NASA Astrophysics Data System (ADS)

Kuczuk, Anna

2017-10-01

From the point of view of the sustainable soil management, the most important characteristic of soil organic matter (SOM) is associated with the energy content in it. This paper reports the results of an estimation of SOM resources and its energy value for the arable land in a selected farm. For this purpose, soil samples were taken in two fields from a soil depth profile of 30 cm. The testing regarding humus content were conducted at District Chemical and Agricultural Station in Opole. The study involved the assessment of organic matter content at a depth of 30 cm converted per 1 ha, energy value of the SOM resources and the theoretical energy potential was determined. In addition, an example of crop rotation was provided for the analyzed soils, which could be applicable in the process of restoring SOM resources. The cost of restoring the SOM resource was estimated and this value was compared with the energy value of fuel. The total cost of SOM restoration over the period of five years was equal to 3122.26-7845.86 PLN·ha-1 depending on the value of the lost revenue of commercial production, and simultaneously equal to the value of 6.2-16 Mg thermal coal.

Chemical analyses of elutriates, native water, and bottom material from the Chetco, Rogue, and Columbia rivers in western Oregon

USGS Publications Warehouse

Fuhrer, Gregory J.

1984-01-01

Chemical analyses of elutriates, bottom sediment, and water samples for selected metals, nutrients and organic compounds including insecticides, herbicides, and acid/neutral extractables have been made to provide data to determine short-term water-quality conditions associated with dredging operations in rivers and estuaries. Between April and August 1982, data were collected from the Chetco and Rogue River estuaries in southwestern Oregon, and from the mouth of the Columbia River in the northwestern Oregon to Cathlamet Bay, 18.2 miles upstream. In an elutriation test, bottom materials from a potential dredge site are mixed with native water - collected from either a dredge or disposal site - and the liquid portion of the mixture is removed, filtered, and chemically analyzed. Presented in this report are chemical and physical analyses of elutriates, native water, and bottom material for selected metals, ammonia, organic carbon, pesticides, particle size, and gas chromatographic/mass spectrometric semi-quantitative organic scans. Elutriate and bottom-material samples were screened specifically for phenolic compounds, particularly the chlorinated phenols; phenol was the only compound identified. Elutriate-test results showed variability for selected trace-metal concentrations of dissolved chemicals as follows: in micrograms per liter, arsenic ranged from < 1 to 15, cadmium from 1 to 210, copper from < 1 to 13, chromium from < 1 to 5, and nickel from 2 to 18. Results of computations to determine the amount of a constituent associated with bottom material and interstitial water and subsequently released (dissolved) into the elutriate-test native-mixing water are presented for selected trace metals. The highest elutriate-test release was 35 percent for manganese; the second highest, 5 percent for cadmium. All other computed releases were less than or equal to 1 percent. (USGS)

[Chromosome aberration frequency in workers in tire and industrial ruber manufacture].

PubMed

Aleksandrov, S E

1982-01-01

A cytogenetic study was carried out with the view to analyse blood and embryonic tissue cultures taken from female workers of various shops of tyre and rubber industry. In workers of preparation shops the level of chromosome aberrations in blood was equal to 2.63%, while in embryonic tissues the value was 6.33%. The number of aberrations on blood and embryonic tissue exhibited by workers of chemical shops was equal to 1.34 and 2.79%, respectively. No specific differences were observed in the sub-group of women having been in frequent contacts with gasoline or curing gases, as compared with the group on the whole. Curing accelerators which are ingredients of toxic dust in preparation shops of tyre and rubber industry cause a sharp increase in the number of chromosome aberrations both in blood and in the embryonic tissues of women. Data on induced abortions may be used for evaluation of the influence of chemicals on the developing fetus and can serve as a test models of mutagenic and embryotoxic effect. They also may be regarded as a part of the general system of the evaluation of mutagenic effects of chemicals in humans.

Detection and tracking of gas plumes in LWIR hyperspectral video sequence data

NASA Astrophysics Data System (ADS)

Gerhart, Torin; Sunu, Justin; Lieu, Lauren; Merkurjev, Ekaterina; Chang, Jen-Mei; Gilles, Jérôme; Bertozzi, Andrea L.

2013-05-01

Automated detection of chemical plumes presents a segmentation challenge. The segmentation problem for gas plumes is difficult due to the diffusive nature of the cloud. The advantage of considering hyperspectral images in the gas plume detection problem over the conventional RGB imagery is the presence of non-visual data, allowing for a richer representation of information. In this paper we present an effective method of visualizing hyperspectral video sequences containing chemical plumes and investigate the effectiveness of segmentation techniques on these post-processed videos. Our approach uses a combination of dimension reduction and histogram equalization to prepare the hyperspectral videos for segmentation. First, Principal Components Analysis (PCA) is used to reduce the dimension of the entire video sequence. This is done by projecting each pixel onto the first few Principal Components resulting in a type of spectral filter. Next, a Midway method for histogram equalization is used. These methods redistribute the intensity values in order to reduce icker between frames. This properly prepares these high-dimensional video sequences for more traditional segmentation techniques. We compare the ability of various clustering techniques to properly segment the chemical plume. These include K-means, spectral clustering, and the Ginzburg-Landau functional.

Wet-chemical systems and methods for producing black silicon substrates

DOEpatents

Yost, Vernon; Yuan, Hao-Chih; Page, Matthew

2015-05-19

A wet-chemical method of producing a black silicon substrate. The method comprising soaking single crystalline silicon wafers in a predetermined volume of a diluted inorganic compound solution. The substrate is combined with an etchant solution that forms a uniform noble metal nanoparticle induced Black Etch of the silicon wafer, resulting in a nanoparticle that is kinetically stabilized. The method comprising combining with an etchant solution having equal volumes acetonitrile/acetic acid:hydrofluoric acid:hydrogen peroxide.

DEMONSTRATION BULLETIN: MICROFILTRATION TECHNOLOGY EPOC WATER, INC.

EPA Science Inventory

The EPOC mbrofiltratbn technology is designed to remove suspended solids that are 0.1 microns in diameter or larger from liquid wastes. Wastewaters containing dissolved metals are treated by chemical precipitation, so that the metal contamination present is greater than or equal...

Saliva-based immunoassay of waterborne pathogen exposure

EPA Science Inventory

Water is our most important resource and ensuring its safety, security and sustainability is a global priority. Of almost equal importance is the protection of the global community from microbiological and chemical contaminants in our drinking and recreational water sources. Meth...

Phosphorus recovery from municipal and fertilizer wastewater: China's potential and perspective.

PubMed

Zhou, Kuangxin; Barjenbruch, Matthias; Kabbe, Christian; Inial, Goulven; Remy, Christian

2017-02-01

Phosphorus (P) is a limited resource, which can neither be synthesized nor substituted in its essential functions as nutrient. Currently explored and economically feasible global reserves may be depleted within generations. China is the largest phosphate fertilizer producing and consuming country in the world. China's municipal wastewater contains up to 293,163Mgyear of phosphorus, which equals approximately 5.5% of the chemical fertilizer phosphorus consumed in China. Phosphorus in wastewater can be seen not only as a source of pollution to be reduced, but also as a limited resource to be recovered. Based upon existing phosphorus-recovery technologies and the current wastewater infrastructure in China, three options for phosphorus recovery from sewage sludge, sludge ash and the fertilizer industry were analyzed according to the specific conditions in China. Copyright © 2016. Published by Elsevier B.V.

Comparing the environmental footprints of home-care and personal-hygiene products: the relevance of different life-cycle phases.

PubMed

Koehler, Annette; Wildbolz, Caroline

2009-11-15

An in-depth life-cycle assessment of nine home-care and personal-hygiene products was conducted to determine the ecological relevance of different life-cycle phases and compare the environmental profiles of products serving equal applications. Using detailed data from industry and consumer-behavior studies a broad range of environmental impacts were analyzed to identify the main drivers in each life-cycle stage and potentials for improving the environmental footprints. Although chemical production significantly adds to environmental burdens, substantial impacts are caused in the consumer-use phase. As such, this research provides recommendations for product development, supply chain management, product policies, and consumer use. To reduce environmental burdens products should, for instance, be produced in concentrated form, while consumers should apply correct product dosages and low water temperatures during product application.

Identical spin rotation effect and electron spin waves in quantum gas of atomic hydrogen

NASA Astrophysics Data System (ADS)

Lehtonen, L.; Vainio, O.; Ahokas, J.; Järvinen, J.; Novotny, S.; Sheludyakov, S.; Suominen, K.-A.; Vasiliev, S.; Khmelenko, V. V.; Lee, D. M.

2018-05-01

We present an experimental study of electron spin waves in atomic hydrogen gas compressed to high densities of ∼5 × 1018 cm‑3 at temperatures ranging from 0.26 to 0.6 K in the strong magnetic field of 4.6 T. Hydrogen gas is in a quantum regime when the thermal de-Broglie wavelength is much larger than the s-wave scattering length. In this regime the identical particle effects play a major role in atomic collisions and lead to the identical spin rotation effect (ISR). We observed a variety of spin wave modes caused by this effect with strong dependence on the magnetic potential caused by variations of the polarizing magnetic field. We demonstrate confinement of the ISR modes in the magnetic potential and manipulate their properties by changing the spatial profile of the magnetic field. We have found that at a high enough density of H gas the magnons accumulate in their ground state in the magnetic trap and exhibit long coherence, which has a profound effect on the electron spin resonance spectra. Such macroscopic accumulation of the ground state occurs at a certain critical density of hydrogen gas, where the chemical potential of the magnons becomes equal to the energy of their ground state in the trapping potential.

Thermodynamic properties of ideal Fermi gases in a harmonic potential in an n-dimensional space under the generalized uncertainty principle

NASA Astrophysics Data System (ADS)

Li, Heling; Ren, Jinxiu; Wang, Wenwei; Yang, Bin; Shen, Hongjun

2018-02-01

Using the semi-classical (Thomas-Fermi) approximation, the thermodynamic properties of ideal Fermi gases in a harmonic potential in an n-dimensional space are studied under the generalized uncertainty principle (GUP). The mean particle number, internal energy, heat capacity and other thermodynamic variables of the Fermi system are calculated analytically. Then, analytical expressions of the mean particle number, internal energy, heat capacity, chemical potential, Fermi energy, ground state energy and amendments of the GUP are obtained at low temperatures. The influence of both the GUP and the harmonic potential on the thermodynamic properties of a copper-electron gas and other systems with higher electron densities are studied numerically at low temperatures. We find: (1) When the GUP is considered, the influence of the harmonic potential is very much larger, and the amendments produced by the GUP increase by eight to nine orders of magnitude compared to when no external potential is applied to the electron gas. (2) The larger the particle density, or the smaller the particle masses, the bigger the influence of the GUP. (3) The effect of the GUP increases with the increase in the spatial dimensions. (4) The amendments of the chemical potential, Fermi energy and ground state energy increase with an increase in temperature, while the heat capacity decreases. T F0 is the Fermi temperature of the ideal Fermi system in a harmonic potential. When the temperature is lower than a certain value (0.22 times T F0 for the copper-electron gas, and this value decreases with increasing electron density), the amendment to the internal energy is positive, however, the amendment decreases with increasing temperature. When the temperature increases to the value, the amendment is zero, and when the temperature is higher than the value, the amendment to the internal energy is negative and the absolute value of the amendment increases with increasing temperature. (5) When electron density is greater than or equal to 1037 m-3, the influence of the GUP becomes the dominant factor affecting the thermodynamic properties of the system.

A proposal for an 'equal peer-review' statement.

PubMed

Moustafa, Khaled

2015-08-01

To make the peer-review process as objective as possible, I suggest the introduction of an 'equal peer-review' statement that preserves author anonymity across the board, thus removing any potential bias related to nominal or institutional 'prestige'; this would guarantee an equal peer-review process for all authors and grant applicants. Copyright © 2015 Elsevier Ltd. All rights reserved.

'We Are Equals'; Datum or Delusion: Perceptions of Muslim Women Academics in Three Malaysian Universities

ERIC Educational Resources Information Center

Shah, Saeeda

2018-01-01

Islam underlines equality between women and men regarding their spiritual and intellectual potential. However, given interpretations of religious texts are often availed to suppress women in most Muslim societies, with serious implications for gender equality in the domestic and the professional spheres. This article draws on data from a study of…

Prioritizing environmental justice and equality: diesel emissions in southern California.

PubMed

Marshall, Julian D; Swor, Kathryn R; Nguyen, Nam P

2014-04-01

Existing environmental policies aim to reduce emissions but lack standards for addressing environmental justice. Environmental justice research documents disparities in exposure to air pollution; however, little guidance currently exists on how to make improvements or on how specific emission-reduction scenarios would improve or deteriorate environmental justice conditions. Here, we quantify how emission reductions from specific sources would change various measures of environmental equality and justice. We evaluate potential emission reductions for fine diesel particulate matter (DPM) in Southern California for five sources: on-road mobile, off-road mobile, ships, trains, and stationary. Our approach employs state-of-the-science dispersion and exposure models. We compare four environmental goals: impact, efficiency, equality, and justice. Results indicate potential trade-offs among those goals. For example, reductions in train emissions produce the greatest improvements in terms of efficiency, equality, and justice, whereas off-road mobile source reductions can have the greatest total impact. Reductions in on-road emissions produce improvements in impact, equality, and justice, whereas emission reductions from ships would widen existing population inequalities. Results are similar for complex versus simplified exposure analyses. The approach employed here could usefully be applied elsewhere to evaluate opportunities for improving environmental equality and justice in other locations.

Growth-substrate induced performance degradation in chemically synthesized monolayer MoS{sub 2} field effect transistors

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

Amani, Matin; Chin, Matthew L.; Mazzoni, Alexander L.

2014-05-19

We report on the electronic transport properties of single-layer thick chemical vapor deposition (CVD) grown molybdenum disulfide (MoS{sub 2}) field-effect transistors (FETs) on Si/SiO{sub 2} substrates. MoS{sub 2} has been extensively investigated for the past two years as a potential semiconductor analogue to graphene. To date, MoS{sub 2} samples prepared via mechanical exfoliation have demonstrated field-effect mobility values which are significantly higher than that of CVD-grown MoS{sub 2}. In this study, we will show that the intrinsic electronic performance of CVD-grown MoS{sub 2} is equal or superior to that of exfoliated material and has been possibly masked by a combinationmore » of interfacial contamination on the growth substrate and residual tensile strain resulting from the high-temperature growth process. We are able to quantify this strain in the as-grown material using pre- and post-transfer metrology and microscopy of the same crystals. Moreover, temperature-dependent electrical measurements made on as-grown and transferred MoS{sub 2} devices following an identical fabrication process demonstrate the improvement in field-effect mobility.« less

Chemical Composition of RR Lyn - an Eclipsing Binary System with Am and λ Boo Type Components

NASA Astrophysics Data System (ADS)

Jeong, Yeuncheol; Yushchenko, Alexander V.; Doikov, Dmytry N.; Gopka, Vira F.; Yushchenko, Volodymyr O.

2017-06-01

High-resolution spectroscopic observations of the eclipsing binary system RR Lyn were made using the 1.8 m telescope at the Bohuynsan Optical Astronomical Observatory in Korea. The spectral resolving power was R = 82,000, with a signal to noise ratio of S/N > 150. We found the effective temperatures and surface gravities of the primary and secondary components to be equal to Teff = 7,920 & 7,210 K and log(g) = 3.80 & 4.16, respectively. The abundances of 34 and 17 different chemical elements were found in the atmospheric components. Correlations between the derived abundances with condensation temperatures and the second ionization potentials of these elements are discussed. The primary component is a typical metallic line star with the abundances of light and iron group elements close to solar values, while elements with atomic numbers Z > 30 are overabundant by 0.5-1.5 dex with respect to solar values. The secondary component is a λ Boo type star. In this type of stars, CNO abundances are close to solar values, while the abundance pattern shows a negative correlation with condensation temperatures.

Topographic, optical and chemical properties of zinc particle coatings deposited by means of atmospheric pressure plasma

NASA Astrophysics Data System (ADS)

Wallenhorst, L. M.; Loewenthal, L.; Avramidis, G.; Gerhard, C.; Militz, H.; Ohms, G.; Viöl, W.

2017-07-01

In this research, topographic, optical and chemical properties of zinc oxide layers deposited by a cold plasma-spray process were measured. Here, zinc micro particles were fed to the afterglow of a plasma spark discharge whereas the substrates were placed in a quite cold zone of the effluent plasma jet. In this vein, almost closed layers were realised on different samples. As ascertained by laser scanning and atomic force microscopic measurements the particle size of the basic layer is in the nanometre scale. Additionally, larger particles and agglomerates were found on its top. The results indicate a partial plasma-induced diminishment of the initial particles, most probably due to melting or vaporisation. It is further shown that the plasma gives rise to an increased oxidation of such particles as confirmed by X-ray photoelectron spectroscopy. Quantitative analysis of the resulting mixed layer was performed. It is shown that the deposited layers consist of zinc oxide and elemental zinc in approximately equal shares. In addition, the layer's band gap energy was determined by spectroscopic analysis. Here, considerable UV blocking properties of the deposited layers were observed. Possible underlying effects as well as potential applications are presented.

Holographic optical element for laser soldering

NASA Astrophysics Data System (ADS)

Nakahara, Sumio; Hayashi, Tatsuya; Sudou, Noriyuki; Hisada, Shigeyoshi; Fujita, Takeyoshi

2002-02-01

Experimental studies on the characteristics of holographic lens were carried out, aiming at the simultaneous soldering of multi-spots in electronic assembly by the use of YAG laser. Holograms were recorded on the commercial available photographic plates, and converted into transparent phase type holographic lens by chemical processing. The dependencies of the diffraction efficiency on the recording conditions and two chemical treatment methods of silver halide sensitized gelatin and rehalogenating bleaching were examined in CW YAG laser system ((lambda) equals 1.06 micrometers ).

Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?

PubMed

Skoraczyński, G; Dittwald, P; Miasojedow, B; Szymkuć, S; Gajewska, E P; Grzybowski, B A; Gambin, A

2017-06-15

As machine learning/artificial intelligence algorithms are defeating chess masters and, most recently, GO champions, there is interest - and hope - that they will prove equally useful in assisting chemists in predicting outcomes of organic reactions. This paper demonstrates, however, that the applicability of machine learning to the problems of chemical reactivity over diverse types of chemistries remains limited - in particular, with the currently available chemical descriptors, fundamental mathematical theorems impose upper bounds on the accuracy with which raction yields and times can be predicted. Improving the performance of machine-learning methods calls for the development of fundamentally new chemical descriptors.

An Assessment of FY2016 Locally Developed Questions from the DEOMI Organizational Climate Survey: Recommendations and Potential Implications

DTIC Science & Technology

2017-07-11

1 An Assessment of FY2016 Locally Developed Questions from the DEOMI Organizational Climate Survey : Recommendations and Potential Implications...Equal Opportunity Management Institute (DEOMI) Organizational Climate Survey (DEOCS). The top 15 questions were ranked across a total of 180,797...Department of Equal Opportunity Management Institute Organizational Climate Survey (DEOCS) for fiscal year 2016 by commanders across the Department

Scale-invariant puddles in graphene: Geometric properties of electron-hole distribution at the Dirac point.

PubMed

Najafi, M N; Nezhadhaghighi, M Ghasemi

2017-03-01

We characterize the carrier density profile of the ground state of graphene in the presence of particle-particle interaction and random charged impurity in zero gate voltage. We provide detailed analysis on the resulting spatially inhomogeneous electron gas, taking into account the particle-particle interaction and the remote Coulomb disorder on an equal footing within the Thomas-Fermi-Dirac theory. We present some general features of the carrier density probability measure of the graphene sheet. We also show that, when viewed as a random surface, the electron-hole puddles at zero chemical potential show peculiar self-similar statistical properties. Although the disorder potential is chosen to be Gaussian, we show that the charge field is non-Gaussian with unusual Kondev relations, which can be regarded as a new class of two-dimensional random-field surfaces. Using Schramm-Loewner (SLE) evolution, we numerically demonstrate that the ungated graphene has conformal invariance and the random zero-charge density contours are SLE_{κ} with κ=1.8±0.2, consistent with c=-3 conformal field theory.

Advancing adverse outcome pathways for integrated toxicology and regulatory applications

EPA Science Inventory

Recent regulatory efforts in many countries have focused on a toxicological pathway-based vision for human health assessments relying on in vitro systems and predictive models to generate the toxicological data needed to evaluate chemical hazard. A pathway-based vision is equally...

CUMULATIVE RISK ASSESSMENT FOR QUANTITATIVE RESPONSE DATA

EPA Science Inventory

The Relative Potency Factor approach (RPF) is used to normalize and combine different toxic potencies among a group of chemicals selected for cumulative risk assessment. The RPF method assumes that the slopes of the dose-response functions are all equal; but this method depends o...

On the matter of sustainable water resources management

EPA Science Inventory

This chapter attempts to develop the concept of sustainability and make it operational in the realm of water resources management. Water is unique in its primacy among natural resources as an essential component of life itself. Due to its equally unique chemical and physical prop...

Low-temperature geothermal potential of the Ojo Caliente warm springs area, northern New Mexico

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

Vuataz, F.D.; Stix, J.; Goff, F.

1984-05-01

A detailed geochemical investigation of 17 waters (thermal and cold, mineralized and dilute) was performed in the Ojo Caliente-La Madera area. Two types of thermomineral waters have separate and distinctive geologic, geochemical, and geothermal characteristics. The water from Ojo Caliente Resort emerges with temperatures less than or equal to 54/sup 0/C from a Precambrian metarhyolite. Its chemistry, typically Na-HCO/sub 3/, has a total mineralization of 3600 mg/l. Isotopic studies have shown that the thermal water emerges from the springs and a hot well without significant mixing with the cold shallow aquifer of the valley alluvium. However, the cold aquifer adjacentmore » to the resort does contain varying amounts of thermal water that originates from the warm spring system. Geothermometry calculations indicate that the thermal water may be as hot as 85/sup 0/C at depth before its ascent toward surface. Thermodynamic computations on the reaction states of numerous mineral phases suggest that the thermal water will not cause major scaling problems if the hot water is utilized for direct-use geothermal applications. By means of a network of very shallow holes, temperature and electrical conductivity anomalies have been found elsewhere in the valley around Ojo Caliente, and resistivity soundings have confirmed the presence of a plume of thermal water entering the shallow aquifer. The group of lukewarm springs around La Madera, with temperatures less than or equal to 29/sup 0/C, chemical type of NaCaMg-HCO/sub 3/Cl and with a total mineralization less than or equal to 1500 mg/l behaves as a different system without any apparent relation to the Ojo Caliente system. Its temperature at depth is not believed to exceed 35 to 40/sup 0/C.« less

Can Technology Help Promote Equality of Educational Opportunities?

ERIC Educational Resources Information Center

Jacob, Brian; Berger, Dan; Hart, Cassandra; Loeb, Susanna

2016-01-01

This chapter assesses the potential for several prominent technological innovations to promote equality of educational opportunities. We review the history of technological innovations in education and describe several prominent innovations, including intelligent tutoring, blended learning, and virtual schooling.

The updated bottom up solution applied to atmospheric pressure photoionization and electrospray ionization mass spectrometry

USDA-ARS?s Scientific Manuscript database

The Updated Bottom Up Solution (UBUS) was recently applied to atmospheric pressure chemical ionization (APCI) mass spectrometry (MS) of triacylglycerols (TAGs). This report demonstrates that the UBUS applies equally well to atmospheric pressure photoionization (APPI) MS and to electrospray ionizatio...

Slow-roll k-essence

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

Chiba, Takeshi; Dutta, Sourish; Scherrer, Robert J.

We derive slow-roll conditions for thawing k-essence with a separable Lagrangian p(X,{phi})=F(X)V({phi}). We examine the evolution of the equation of state parameter, w, as a function of the scale factor a, for the case where w is close to -1. We find two distinct cases, corresponding to X{approx_equal}0 and F{sub X}{approx_equal}0, respectively. For the case where X{approx_equal}0 the evolution of {phi} and hence w is described by only two parameters, and w(a) is model independent and coincides with similar behavior seen in thawing quintessence models. This result also extends to nonseparable Lagrangians where X{approx_equal}0. For the case F{sub X}{approx_equal}0, anmore » expression is derived for w(a), but this expression depends on the potential V({phi}), so there is no model-independent limiting behavior. For the X{approx_equal}0 case, we derive observational constraints on the two parameters of the model, w{sub 0} (the present-day value of w), and the K, which parametrizes the curvature of the potential. We find that the observations sharply constrain w{sub 0} to be close to -1, but provide very poor constraints on K.« less

Comparison of salicylate and D-phenylalanine for detection of hydroxyl radicals in chemical and biological reactions.

PubMed

Bailey, S M; Fauconnet, A L; Reinke, L A

1997-02-01

Hydroxylation of salicylate and D-phenylalanine was measured to test the usefulness of these compounds for hydroxyl radical (HO(•)) detection in chemical and biological systems. When HO(•) were produced by the photolytic decomposition of hydrogen peroxide, nearly equal amounts of 2,5- and 2,3-dihydroxybenzoic acid (DHBA) were produced from salicylate, with catechol as a minor product. In the photolytic reaction, nearly equal concentrations of p-,m-, and o-tyrosine were formed from D-phenylalanine. When salicylate or D-phenylalanine was present with Fenton reagents or in iron(II) autoxidation systems, the relative proportions of hydroxylated products were similar to those observed after photolysis, although less total products were usually detected. In contrast, when similar experiments were conducted with isolated hepatic microsomes and perfused livers, 2,5-DHBA was the primary product from salicylate, and p-tyrosine was the major product from D-phenylalanine. Cytochrome P-450 enzymes can hydroxylate salicylate to produce 2,5-DHBA, and it is likely that phenylalanine hydroxylase produces most of the p-tyrosine detected in hepatic tissues. Thus, although both salicylate and D-phenylalanine are useful probes for hydroxyl radical formation in chemical systems, hydroxylated products formed from enzymatic reactions complicate interpretation of data from both compounds in vivo.

Reformulation and solution of the master equation for multiple-well chemical reactions.

PubMed

Georgievskii, Yuri; Miller, James A; Burke, Michael P; Klippenstein, Stephen J

2013-11-21

We consider an alternative formulation of the master equation for complex-forming chemical reactions with multiple wells and bimolecular products. Within this formulation the dynamical phase space consists of only the microscopic populations of the various isomers making up the reactive complex, while the bimolecular reactants and products are treated equally as sources and sinks. This reformulation yields compact expressions for the phenomenological rate coefficients describing all chemical processes, i.e., internal isomerization reactions, bimolecular-to-bimolecular reactions, isomer-to-bimolecular reactions, and bimolecular-to-isomer reactions. The applicability of the detailed balance condition is discussed and confirmed. We also consider the situation where some of the chemical eigenvalues approach the energy relaxation time scale and show how to modify the phenomenological rate coefficients so that they retain their validity.

Clinical benefit and preservation of flavonols in dark chocolate manufacturing.

PubMed

McShea, Andrew; Ramiro-Puig, Emma; Munro, Sandra B; Casadesus, Gemma; Castell, Margarida; Smith, Mark A

2008-11-01

The consumption of high-cacao-content chocolate has been associated with positive health benefits ascribed to flavanol [corrected] antioxidants derived from the ground, fermented cocoa seeds of Theobroma cacao. However, flavanols [corrected] impart a bitter, astringent flavor to foodstuffs, frequently masked in chocolates and confections by aggressive processing and adulteration with other flavors. Recent reports have implied that not all varieties of dark chocolate are created equally, and significant caveats exist regarding its potential health benefits. It is perhaps not surprising that extensive processing, dilution, and the addition of flavor modifiers may improve the palatability of chocolate, but could have negative nutritional and clinical benefits. This article examines the chemical composition of chocolate and the clinical data associated with the consumption of flavonoid-rich cocoa. We review the steps in chocolate manufacturing that directly affect the antioxidant levels in chocolate products, and the caveats associated with claims of health benefits from the consumption of dark chocolate.

Onosma L.: A review of phytochemistry and ethnopharmacology

PubMed Central

Kumar, Neeraj; Kumar, Rajnish; Kishore, Kamal

2013-01-01

The genus Onosma L. (Boraginaceae) includes about 150 species distributed world-wide in which only about 75 plants has been described for its morphology and less than 10 plants for their chemical constituents and clinical potential. The phytochemical reports of this genus revels that it comprise mainly aliphatic ketones, lipids, naphthazarins, alkaloids, phenolic compounds, naphthoquinones, flavones while most important are shikonins and onosmins. The plants are traditionally used as laxative, anthelmintic and for alexipharmic effects. The plants are also equally use in eye, blood diseases, bronchitis, abdominal pain, stangury, thirst, itch, lecoderma, fever, wounds, burns, piles and urinary calculi. The flowers of various plants are prescribed as stimulants, cardiotonic, in body swelling while leaves are used as purgative and in cutaneous eruptions. The roots are used for coloring food stuffs, oils and dying wool and in medicinal preparations. This review emphasizes the distribution, morphology, phytochemical constituents, ethnopharmacology, which may help in future research. PMID:24347922

Entropy bounds in terms of the w parameter

NASA Astrophysics Data System (ADS)

Abreu, Gabriel; Barceló, Carlos; Visser, Matt

2011-12-01

In a pair of recent articles [PRL 105 (2010) 041302; JHEP 1103 (2011) 056] two of the current authors have developed an entropy bound for equilibrium uncollapsed matter using only classical general relativity, basic thermodynamics, and the Unruh effect. An odd feature of that bound, [InlineMediaObject not available: see fulltext.], was that the proportionality constant, 1/2 , was weaker than that expected from black hole thermodynamics, 1/4 . In the current article we strengthen the previous results by obtaining a bound involving the (suitably averaged) w parameter. Simple causality arguments restrict this averaged < w> parameter to be ≤ 1. When equality holds, the entropy bound saturates at the value expected based on black hole thermodynamics. We also add some clarifying comments regarding the (net) positivity of the chemical potential. Overall, we find that even in the absence of any black hole region, we can nevertheless get arbitrarily close to the Bekenstein entropy.

Frames in contestation: gendering domestic violence policies in five central and eastern European countries.

PubMed

Krizsan, Andrea; Popa, Raluca Maria

2014-07-01

The article looks at the translation of international norms on domestic violence to the national level in five Central and Eastern European countries. It argues that translation brings a concept of domestic violence, which stretches gender equality ideas underpinning international norms so as to be easier to endorse by mainstream policy actors, and results in policies framed in degendered individual rights terms. The potential for keeping gender equality in focus is then guaranteed by gendering policy processes through empowerment of gender equality actors at all stages. Absence of ownership of the policy by gender equality actors risks co-optation by frames contesting gender equality. © The Author(s) 2014.

Estimation and comparison of potential runoff-contributing areas in Kansas using topographic, soil, and land-use information

USGS Publications Warehouse

Juracek, Kyle E.

2000-01-01

Digital topographic, soil, and land-use information was used to estimate potential runoff-contributing areas in Kansas. The results were used to compare 91 selected subbasins representing slope, soil, land-use, and runoff variability across the State. Potential runoff-contributing areas were estimated collectively for the processes of infiltration-excess and saturation-excess overland flow using a set of environmental conditions that represented, in relative terms, very high, high, moderate, low, very low, and extremely low potential for runoff. Various rainfall-intensity and soil-permeability values were used to represent the threshold conditions at which infiltration-excess overland flow may occur. Antecedent soil-moisture conditions and a topographic wetness index (TWI) were used to represent the threshold conditions at which saturation-excess overland flow may occur. Land-use patterns were superimposed over the potential runoff-contributing areas for each set of environmental conditions. Results indicated that the very low potential-runoff conditions (soil permeability less than or equal to 1.14 inches per hour and TWI greater than or equal to 14.4) provided the best statewide ability to quantitatively distinguish subbasins as having relatively high, moderate, or low potential for runoff on the basis of the percentage of potential runoff-contributing areas within each subbasin. The very low and (or) extremely low potential-runoff conditions (soil permeability less than or equal to 0.57 inch per hour and TWI greater than or equal to 16.3) provided the best ability to qualitatively compare potential for runoff among areas within individual subbasins. The majority of subbasins with relatively high potential for runoff are located in the eastern half of the State where soil permeability is generally less and precipitation is typically greater. The ability to distinguish subbasins as having relatively high, moderate, or low potential for runoff was possible mostly due to the variability of soil permeability across the State. The spatial distribution of potential contributing areas, in combination with the superimposed land-use patterns, may be used to help identify and prioritize subbasin areas for the implementation of best-management practices to manage runoff and meet Federally mandated total maximum daily load requirements.

Chemical Synthesis of ZnS:Cu Nanosheets

NASA Astrophysics Data System (ADS)

Bodo, Bhaskarjyoti; Kalita, P. K.

2010-10-01

ZnS thin films are synthesized through chemical bath deposition (CBD) technique from aqueous solution of ZnSO4 and thiourea mixing in equal volume and equimolar ratio. A 1% CuSO4 solution is mixed with the ZnSO4 solution for doping before the final chemical reaction. SEM image shows the formation of mainly nanosheets, teeth and comb like structures. Absorption studies show red shift of enhanced band gap on Cu doping. Photoluminescence of ZnS:Cu reveals the enhancement of blue luminescence at 468 nm and low intensity green emission at 493 nm which is attributed to more Cu2+ lying in the interstices. XRD shows that the prepared ZnS nanophosphors possess cubic zinc blende structures.

40 CFR Appendix D to Part 300 - Appropriate Actions and Methods of Remedying Releases

Code of Federal Regulations, 2013 CFR

2013-07-01

...) Neutralization. (D) Equalization. (E) Chemical oxidation. (iii) Physical methods, including the following: (A... treatment. (F) Wet air oxidation. (G) Solidification. (H) Encapsulation. (I) Soil washing or flushing. (J... containment. (iv) Leachate control, including the following: (A) Subsurface drains. (B) Drainage ditches. (C...

40 CFR Appendix D to Part 300 - Appropriate Actions and Methods of Remedying Releases

Code of Federal Regulations, 2014 CFR

2014-07-01

...) Neutralization. (D) Equalization. (E) Chemical oxidation. (iii) Physical methods, including the following: (A... treatment. (F) Wet air oxidation. (G) Solidification. (H) Encapsulation. (I) Soil washing or flushing. (J... containment. (iv) Leachate control, including the following: (A) Subsurface drains. (B) Drainage ditches. (C...

40 CFR Appendix D to Part 300 - Appropriate Actions and Methods of Remedying Releases

Code of Federal Regulations, 2012 CFR

2012-07-01

...) Neutralization. (D) Equalization. (E) Chemical oxidation. (iii) Physical methods, including the following: (A... treatment. (F) Wet air oxidation. (G) Solidification. (H) Encapsulation. (I) Soil washing or flushing. (J... containment. (iv) Leachate control, including the following: (A) Subsurface drains. (B) Drainage ditches. (C...

Using Computer Simulations in Chemistry Problem Solving

ERIC Educational Resources Information Center

Avramiotis, Spyridon; Tsaparlis, Georgios

2013-01-01

This study is concerned with the effects of computer simulations of two novel chemistry problems on the problem solving ability of students. A control-experimental group, equalized by pair groups (n[subscript Exp] = n[subscript Ctrl] = 78), research design was used. The students had no previous experience of chemical practical work. Student…

Be Prepared

ERIC Educational Resources Information Center

Nolan, Harry

2007-01-01

Preventing disasters is a top priority for safety professionals at schools and universities, but it is equally important to have a well-developed evacuation plan that can be put into action at a moment's notice. The planning must take into account all conceivable disasters, including acts of terrorism, gas leaks, chemical spills, collapses,…

Building LGBTQ-Inclusive Chemical Engineering Classrooms and Departments

ERIC Educational Resources Information Center

Butterfield, Anthony; McCormick, Alon; Farrell, Stephanie

2018-01-01

Despite recent advances in LGBTQ+ (lesbian, gay, bisexual, transgender, and queer) equality in the United States and in many countries around the globe, LGBTQ+ students on college campuses still experience bias, hostility and discrimination. Engineering departments on campus in particular have been slower than other departments to respond to…

Differences in Uptake, Metabolism and Clearance of Atrazine and Tamoxifen in a Fish and a Rat Species

EPA Science Inventory

Atrazine and tamoxifen are known endocrine-disrupting chemicals (EDCs) that have metabolites exhibiting biological activities that are equally or more potent than the parent compound. To evaluate if uptake, metabolism and clearance of such EDCs is a concern in interspecies extrap...

Differences in Uptake, Metabolism and Clearance ofAtrazine and Tamoxifen in a Fish and a Rat Species

EPA Science Inventory

Atrazine and tamoxifen are known endocrine-disrupting chemicals (EDCs) that have metabolites exhibiting biological activities that are equally or more potent than the parent compound. To evaluate if uptake, metabolism and clearance of such EDCs is a concern in interspecies extrap...

Thermally Resilient, Broadband Optical Absorber from UV to IR Derived from Carbon Nanostructures

NASA Technical Reports Server (NTRS)

Kaul, Anupama B.; Coles, James B.

2012-01-01

Optical absorber coatings have been developed from carbon-based paints, metal blacks, or glassy carbon. However, such materials are not truly black and have poor absorption characteristics at longer wavelengths. The blackness of such coatings is important to increase the accuracy of calibration targets used in radiometric imaging spectrometers since blackbody cavities are prohibitively large in size. Such coatings are also useful potentially for thermal detectors, where a broadband absorber is desired. Au-black has been a commonly used broadband optical absorber, but it is very fragile and can easily be damaged by heat and mechanical vibration. An optically efficient, thermally rugged absorber could also be beneficial for thermal solar cell applications for energy harnessing, particularly in the 350-2,500 nm spectral window. It has been demonstrated that arrays of vertically oriented carbon nanotubes (CNTs), specifically multi-walled-carbon- nanotubes (MWCNTs), are an exceptional optical absorber over a broad range of wavelengths well into the infrared (IR). The reflectance of such arrays is 100x lower compared to conventional black materials, such as Au black in the spectral window of 350-2,500 nm. Total hemispherical measurements revealed a reflectance of approximately equal to 1.7% at lambda approximately equal to 1 micrometer, and at longer wavelengths into the infrared (IR), the specular reflectance was approximately equal to 2.4% at lambda approximately equal to 7 micrometers. The previously synthesized CNTs for optical absorber applications were formed using water-assisted thermal chemical vapor deposition (CVD), which yields CNT lengths in excess of 100's of microns. Vertical alignment, deemed to be a critical feature in enabling the high optical absorption from CNT arrays, occurs primarily via the crowding effect with thermal CVD synthesized CNTs, which is generally not effective in aligning CNTs with lengths less than 10 m. Here it has been shown that the electric field inherent in a plasma yields vertically aligned CNTs at small length scales (less than 10 m), which still exhibit broadband, and high-efficiency optical absorption characteristics from the ultraviolet (UV) to IR. A thin and yet highly absorbing coating is extremely valuable for detector applications for radiometry in order to enhance sensitivity. A plasma-based process also increases the potential of forming the optical absorbers at lower synthesis temperatures in the future, increasing the prospects of integrating the absorbers with flexible substrates for low-cost solar cell applications, for example.

Factors affecting yield and safety of protein production from cassava by Cephalosporium eichhorniae

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

Mikami, Y.; Gregory, K.F.; Levadoux, W.L.

1982-01-01

The properties of C. eichhorniae 152 (ATCC 38255) affecting protein production from cassava carbohydrate, for use as an animal feed, were studied. This strain is a true thermophile, showing optimum growth at 45-47 degrees, maximum protein yield at 45 degrees, and no growth at 25 degrees. It has an optimum pH of approximately 3.8 and is obligately acidophilic, being unable to sustain growth at pH of more than or equal to 6.0 in a liquid medium, or pH of more than or equal to 7.0 on solid media. The optimum growth conditions of pH 3.8 and 45 degrees were stronglymore » inhibitive to potential contaminants. It rapidly hydrolyzed cassava starch. It did not utilize sucrose, but approximately 16% of the small sucrose component of cassava was chemically hydrolyzed during the process. Growth with cassava meal (50 g/l) was complete in approximately 20 h, yielding 22.5 g/l (dry biomass), containing 41% crude protein (48-50% crude protein in the mycelium) and 31% true protein (7.0 g/l). Resting and germinating spores (10 to the power of 6 - 10 to the power of 8 per animal) injected by various routes into normal and gamma-irradiated 6-week-old mice and 7-day-old chickens failed to initiate infections.« less

Muzzle Flash Onset: An Algebraic Criterion and Further Validation of the Muzzle Exhaust Flow Field Model

DTIC Science & Technology

1983-03-01

Tic, equals to (NI/ Nic ) where Nic , defined as the net chemical production rate of i-th species, is in general the algebraic sum of terms which are...detailed analysis has shown that in preignition regions the chemical rates which make a significant contribution to any of the Nic are such that at least...Elkton Division Lab., Inc. ATTN. R. Biddle ATTN: M. Summeitield Tech Lib. 1041 US Hlighway One North P. 0. Box 241 Princeton, NJ 08540 Elkton, MD

How students learn to coordinate knowledge of physical and mathematical models in cellular physiology

NASA Astrophysics Data System (ADS)

Lira, Matthew

This dissertation explores the Knowledge in Pieces (KiP) theory to account for how students learn to coordinate knowledge of mathematical and physical models in biology education. The KiP approach characterizes student knowledge as a fragmented collection of knowledge elements as opposed to stable and theory-like knowledge. This dissertation sought to use this theoretical lens to account for how students understand and learn with mathematical models and representations, such as equations. Cellular physiology provides a quantified discipline that leverages concepts from mathematics, physics, and chemistry to understand cellular functioning. Therefore, this discipline provides an exemplary context for assessing how biology students think and learn with mathematical models. In particular, the resting membrane potential provides an exemplary concept well defined by models of dynamic equilibrium borrowed from physics and chemistry. In brief, membrane potentials, or voltages, "rest" when the electrical and chemical driving forces for permeable ionic species are equal in magnitude but opposite in direction. To assess students' understandings of this concept, this dissertation employed three studies: the first study employed the cognitive clinical interview to assess student thinking in the absence and presence of equations. The second study employed an intervention to assess student learning and the affordances of an innovative assessment. The third student employed a human-computer-interaction paradigm to assess how students learn with a novel multi-representational technology. Study 1 revealed that students saw only one influence--the chemical gradient--and that students coordinated knowledge of only this gradient with the related equations. Study 2 revealed that students benefited from learning with the multi-representational technology and that the assessment detected performance gains across both calculation and explanation tasks. Last, Study 3 revealed how students shift from recognizing one influence to recognizing both the chemical and the electrical gradients as responsible for a cell's membrane potential reaching dynamic equilibrium. Together, the studies illustrate that to coordinate knowledge, students need opportunities to reflect upon relations between representations of mathematical and physical models as well as distinguish between physical quantities such as molarities for ions and transmembrane voltages.

Variation in Global Chemical Composition of PM2.5: Emerging Results from SPARTAN

NASA Technical Reports Server (NTRS)

Snider, Graydon; Weagle, Crystal L.; Murdymootoo, Kalaivani K.; Ring, Amanda; Ritchie, Yvonne; Stone, Emily; Walsh, Ainsley; Akoshile, Clement; Anh, Nguyen Xuan; Balasubramanian, Rajasekhar;

SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents

PubMed Central

Heifets, Abraham; Jurisica, Igor

2012-01-01

The patent literature is a rich catalog of biologically relevant chemicals; many public and commercial molecular databases contain the structures disclosed in patent claims. However, patents are an equally rich source of metadata about bioactive molecules, including mechanism of action, disease class, homologous experimental series, structural alternatives, or the synthetic pathways used to produce molecules of interest. Unfortunately, this metadata is discarded when chemical structures are deposited separately in databases. SCRIPDB is a chemical structure database designed to make this metadata accessible. SCRIPDB provides the full original patent text, reactions and relationships described within any individual patent, in addition to the molecular files common to structural databases. We discuss how such information is valuable in medical text mining, chemical image analysis, reaction extraction and in silico pharmaceutical lead optimization. SCRIPDB may be searched by exact chemical structure, substructure or molecular similarity and the results may be restricted to patents describing synthetic routes. SCRIPDB is available at http://dcv.uhnres.utoronto.ca/SCRIPDB. PMID:22067445

Dynamics and transformations of radionuclides in soils and ecosystem health

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

Fellows, Robert J.; Ainsworth, Calvin C.; Driver, Crystal J.

1998-12-01

The chemical behavior of radionuclides can vary widely in soil and sediment environments. Equally important, for a given radionuclide the physico-chemical properties of the solids and aqueous phase can greatly influence a radionuclides behavior. Radionuclides can conceivably occur in soils as soluble-free, inorganic-soluble-complexed, organic-soluble, complexed, adsorbed, precipitated, coprecipitated, or solid structural species. While it is clear that an assessment of a radionuclide?s soil chemistry and potential shifts in speciation will yield a considerable understanding of its behavior in the natural environment, it does not directly translate to bioavailability or its impact on ecosystems health. The soil chemical factors have tomore » be linked to food chain considerations and other ecological parameters that directly tie to an analysis of ecosystem health. In general, the movement of radionuclides from lower to higher trophic levels diminishes with each trophic level in both aqua tic and terrestrial systems. In some cases, transfer is limited because of low absorption/assimilation by successive trophic organisms (Pu, U); for other radionuclides (Tc, H) assimilation may be high but rapid metabolic turnover and low retention greatly reduce tissue concentrations available to predator species. Still others are chemical analogs of essential elements whose concentrations are maintained under strict metabolic control in tissues (Cs) or are stored in tissues seldom consumed by other organisms (Sr storage in exoskeleton, shells, and bone). Therefore, the organisms that receive the greatest ingestion exposures are those in lower trophic positions or are in higher trophic levels but within simple, short food chains. Food source, behavior, and habitat influence the accumulation of radionuclides in animals.« less

Evaluation of a Biological Pathogen Decontamination Protocol for Animal Feed Mills.

PubMed

Huss, Anne R; Cochrane, Roger A; Deliephan, Aiswariya; Stark, Charles R; Jones, Cassandra K

2015-09-01

Animal feed and ingredients are potential vectors of pathogenic bacteria. Contaminated ingredients can contaminate facility equipment, leading to cross-contamination of other products. This experiment was conducted to evaluate a standardized protocol for decontamination of an animal feed manufacturing facility using Enterococcus faecium (ATCC 31282) as an indicator. A pelleted swine diet inoculated with E. faecium was manufactured, and environmental samples (swabs, replicate organism detection and counting plates, and air samples) were collected (i) before inoculation (baseline data), (ii) after production of inoculated feed, (iii) after physical removal of organic material using pressurized air, (iv) after application of a chemical sanitizer containing a quaternary ammonium-glutaraldehyde blend, (v) after application of a chemical sanitizer containing sodium hypochlorite, (vi) after facility heat-up to 60 8 C for 24 h, (vii) for 48 h, and (viii) for 72 h. Air samples collected outside the facility confirmed pathogen containment; E. faecium levels were equal to or lower than baseline levels at each sample location. The decontamination step and its associated interactions were the only variables that affected E. faecium incidence (P < 0.0001 versus P > 0.22). After production of the inoculated diet, 85.7% of environmental samples were positive for E. faecium. Physical cleaning of equipment had no effect on contamination (P = 0.32). Chemical cleaning with a quaternary ammonium-glutaraldehyde blend and sodium hypochlorite each significantly reduced E. faecium contamination (P < 0.0001) to 28.6 and 2.4% of tested surfaces, respectively. All samples were negative for E. faecium after 48 h of heating. Both wet chemical cleaning and facility heating but not physical cleaning resulted in substantial E. faecium decontamination. These results confirmed both successful containment and decontamination of biological pathogens in the tested pilot-scale feed mill.

Sensitivities of Two Zebrafish TRPA1 Paralogs to Chemical and Thermal Stimuli Analyzed in Heterologous Expression Systems.

PubMed

Oda, Mai; Kurogi, Mako; Kubo, Yoshihiro; Saitoh, Osamu

2016-03-01

Transient receptor potential A1 (TRPA1) is the only member of the mouse, chick, and frog TRPA family, whereas 2 paralogs (zTRPA1a and zTRPA1b) are present in zebrafish. We herein investigated functional differences in the 2 zebrafish TRPA1s. HEK293T cells were used as heterologous expression systems, and the sensitivities of these cells to 4 chemical irritants (allyl isothiocyanate [AITC], caffeine, auto-oxidized epigallocatechin gallate [EGCG], and hydrogen peroxide [H2O2]) were compared with Ca(2+) imaging techniques. Sensitivities to the activators for AITC, oxidized EGCG, and H2O2 were higher in cells expressing zTRPA1a than in those expressing zTRPA1b, whereas caffeine appeared to activate both cells equally. We also characterized the thermal sensitivity of Xenopus oocytes expressing each TRPA1 electrophysiologically using a 2-electrode voltage clamp. Although endogenous currents induced by a cold stimulation were observed in control oocytes in some batches, oocytes expressing zTRPA1b showed significantly stronger cold- and heat-induced responses. However, significant thermal activation was not observed in oocytes expressing zTRPA1a. The results obtained using in vitro expression systems suggest that zTRPA1a is specialized for chemical sensing, whereas zTRPA1b responds to thermal stimuli. Furthermore, characterization of the chimeric molecule of TRPA1a and 1b revealed the importance of the N-terminal region in chemical and thermal sensing by zTRPA1s. © The Author 2016. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Analysis of the Risks and Benefits of New Chemical Entities Approved by the US Food and Drug Administration (FDA) and Subsequently Withdrawn From the US Market.

PubMed

Patriarca, Peter A; Van Auken, R Michael; Kebschull, Scott A

2018-01-01

Benefit-risk evaluations of drugs have been conducted since the introduction of modern regulatory systems more than 50 years ago. Such judgments are typically made on the basis of qualitative or semiquantitative approaches, often without the aid of quantitative assessment methods, the latter having often been applied asymmetrically to place emphasis on benefit more so than harm. In an effort to preliminarily evaluate the utility of lives lost or saved, or quality-adjusted life-years (QALY) lost and gained as a means of quantitatively assessing the potential benefits and risks of a new chemical entity, we focused our attention on the unique scenario in which a drug was initially approved based on one set of data, but later withdrawn from the market based on a second set of data. In this analysis, a dimensionless risk to benefit ratio was calculated in each instance, based on the risk and benefit quantified in similar units. The results indicated that FDA decisions to approve the drug corresponded to risk to benefit ratios less than or equal to 0.136, and that decisions to withdraw the drug from the US market corresponded to risk to benefit ratios greater than or equal to 0.092. The probability of FDA approval was then estimated using logistic regression analysis. The results of this analysis indicated that there was a 50% probability of FDA approval if the risk to benefit ratio was 0.121, and that the probability approaches 100% for values much less than 0.121, and the probability approaches 0% for values much greater than 0.121. The large uncertainty in these estimates due to the small sample size and overlapping data may be addressed in the future by applying the methodology to other drugs.

Role of keto acids and reduced-oxygen-scavenging enzymes in the growth of Legionella species.

PubMed Central

Pine, L; Hoffman, P S; Malcolm, G B; Benson, R F; Franzus, M J

1986-01-01

Keto acids and reduced-oxygen-scavenging enzymes were examined for their roles in supporting the growth of Legionella species and for their potential reactions between the chemical components of the media. When grown in an experimental ACES (2-[(2-amino-2-oxoethyl)-amino] ethanesulfonic acid)-buffered chemically defined (ABCD) broth, the presence of keto acids shortened the lag periods, increased the rates of growth, and gave maximum cell yields. In addition, keto acids affected the specific activities of reduced-oxygen-scavenging enzymes determined during growth. The specific activities of superoxide dismutase of Legionella pneumophila (Knoxville) and L. dumoffii (TEX-KL) were increased three- to eightfold, while that of L. bozemanii (WIGA) was not affected. All strains appeared to be equally sensitive to the effects of superoxide anion (O2-) generated by light-activated riboflavin, and all were equally protected by the presence of keto acids in the ABCD broth. Production of trace amounts of acetate and succinate in pyruvate- and alpha-ketoglutarate-containing media exposed to light suggested that hydrogen peroxide was formed. Pyruvate and alpha-ketoglutarate were products of growth on amino acids, and there was no quantitative evidence that these keto acids were metabolized when they were added to the medium. The rate of cysteine oxidation in ABCD broth was increased by the presence of ferric ion or by exposure to light or by both, and keto acids reduced the rate of this oxidation. ACES buffer was a substrate for the production of O2- in the presence of light, and the combined addition of Fe2+ ions, cysteine, and either keto acid to the medium strongly inhibited the production of O2-. Thus, keto acids inhibited the rate of cysteine oxidation, they stimulated rapid growth by an unknown process, and, in combination with added Fe2+ ions and cysteine, they reversed the toxic effects of light by inhibiting O2- production. PMID:3009529

Equal Potential: A Collective Fraud.

ERIC Educational Resources Information Center

Gottfredson, Linda S.

2000-01-01

Critiques the College Board's report, "Reaching the Top," asserting that it illustrates collective fraud in the social sciences, which sustains an egalitarian fiction that intelligence is clustered equally across all human populations. Suggests that while the report omits certain popular falsehoods, it also omits crucial truths about…

An analysis of steady/unsteady electroosmotic flows through charged cylindrical nano-channels

NASA Astrophysics Data System (ADS)

Nayak, A. K.

2013-11-01

The steady/unsteady electroosmotic flow in an infinitely extended cylindrical channel with diameters ranging from 10 to 100 nm has been investigated. A mixture of (NaCl + H2O) is considered for the numerical calculation of the mass, potential, velocity, and mixing efficiency. Results are obtained for the channel diameters are small, equal, or greater than the electric double layer (EDL) both for steady and unsteady cases. In the present discussion, a symmetrical distribution of mole fractions is considered at the wall interface. Hence, the velocity and potential are symmetrical in nature toward the centerline of the channel, and also identical in nature at maximum and minimum time levels (i.e., at π/2 and 3 π/2 for a periodic function) in the transient case. In case of steady flows, the velocity and potential satisfy the chemical equilibrium condition at the centerline. It is observed that the electric double layer reaches a local equilibrium in the presence of electroosmosis when the channel length is long compared to the characteristic hydraulic diameter and the flow is essentially one-dimensional, which depends only on channel diameter. Comparisons of NP (Nernst Plank) model with PB (Poisson-Boltzmann) model are achieved out for different published results at larger channel diameters.

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

NASA Astrophysics Data System (ADS)

Thallmair, Sebastian; Roos, Matthias K.; de Vivie-Riedle, Regina

2016-06-01

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation.

PubMed

Thallmair, Sebastian; Roos, Matthias K; de Vivie-Riedle, Regina

2016-06-21

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

Effects of brine on the chemical quality of water in parts of Creek, Lincoln, Okfuskee, Payne, Pottawatomie, and Seminole counties, Oklahoma

USGS Publications Warehouse

Morton, Robert B.

1984-01-01

A study of water-quality degradation due to brine contamination was made in an area of about 1,700 square miles in east-central Oklahoma. The study area coincides, in part, with the outcrop of the Vamoosa-Ada aquifer of Pennsylvanian age.Water samples collected from 180 wells completed in the Vamoosa-Ada aquifer, and at 168 sites from streams draining the Vamoosa-Ada aquifer show scattered occurrences of water-quality degradation by brine. Degradation of water quality by brine is indicated where: (1) Chloride concentration is equal to or greater than 400 milligrams per liter (2) bromide concentration is equal to or greater than 2 milligrams per liter (3) the ratio of lithium to sodium is equal to or less than 0.01, and the chloride concentration is equal to or greater than 400 milligrams per liter, or (4) the ratio of sodium plus chloride to dissolved solids is equal to or greater than 0.64. Other ratios of secondary importance that also indicate water-quality degradation by brine in the area are (1) a sodium/chloride ratio of about 0.46; (2) a sodium/bromide ratio of about 92; and (3) a bromide/chloride ratio of about 0.0048.

Experimental Verification of a Jarzynski-Related Information-Theoretic Equality by a Single Trapped Ion.

PubMed

Xiong, T P; Yan, L L; Zhou, F; Rehan, K; Liang, D F; Chen, L; Yang, W L; Ma, Z H; Feng, M; Vedral, V

2018-01-05

Most nonequilibrium processes in thermodynamics are quantified only by inequalities; however, the Jarzynski relation presents a remarkably simple and general equality relating nonequilibrium quantities with the equilibrium free energy, and this equality holds in both the classical and quantum regimes. We report a single-spin test and confirmation of the Jarzynski relation in the quantum regime using a single ultracold ^{40}Ca^{+} ion trapped in a harmonic potential, based on a general information-theoretic equality for a temporal evolution of the system sandwiched between two projective measurements. By considering both initially pure and mixed states, respectively, we verify, in an exact and fundamental fashion, the nonequilibrium quantum thermodynamics relevant to the mutual information and Jarzynski equality.

Public hospital care: equal for all or equal for some? Evidence from the Philippines.

PubMed

James, Chris D; Peabody, John; Hanson, Kara; Solon, Orville

2015-03-01

In low- and middle-income countries, government budgets are rarely sufficient to cover a public hospital's operating costs. Shortfalls are typically financed through a combination of health insurance contributions and user charges. The mixed nature of this financing arrangement potentially creates financial incentives to treat patients with equal health need unequally. Using data from the Philippines, the authors analyzed whether doctors respond to such incentives. After controlling for a patient's condition, they found that patients using insurance, paying more for hospital accommodation, and being treated in externally monitored hospitals were likely to receive more care. This highlights the worrying possibility that public hospital patients with equal health needs are not always equally treated. © 2011 APJPH.

The chemical evolution of Dwarf Galaxies with galactic winds - the role of mass and gas distribution

NASA Astrophysics Data System (ADS)

Hensler, Gerhard; Recchi, Simone

2015-08-01

Energetic feedback from Supernovae and stellar winds can drive galactic winds. Dwarf galaxies (DGs), due to their shallower potential wells, are assumed to be more vulnera-ble to these energetic processes. Metal loss through galactic winds is also commonly invoked to explain the low metal content of DGs.Our main aim in this presentation is to show that galactic mass cannot be the only pa-rameter determining the fraction of metals lost by a galaxy. In particular, the distribution of gas must play an equally important role. We perform 2-D chemo-dynamical simula-tions of galaxies characterized by different gas distributions, masses and gas fractions. The gas distribution can change the fraction of lost metals through galactic winds by up to one order of magnitude. In particular, disk-like galaxies tend to lose metals more easily than roundish ones. Consequently, also the final element abundances attained by models with the same mass but with different gas distributions can vary by up to one dex. Confirming previous studies, we also show that the fate of gas and freshly pro-duced metals strongly depends on the mass of the galaxy. Smaller galaxies (with shal-lower potential wells) more easily develop large-scale outflows; therefore, the fraction of lost metals tends to be higher.Another important issue is that the invoked mechanism to transform central cusps to cored dark-matter distributions by baryon loss due to strong galactic winds cannot work in general, must be critically tested, and should be clearly discernible by the chemical evolution of DGs.

MapX An In Situ, Full-frame X-Ray Spectroscopic Imager for Planetary Science and Astrobiology

NASA Technical Reports Server (NTRS)

Blake, David; Sarrazin, Philippe; Thompson, Kathleen; Bristow, Thomas

2017-01-01

Microbial life exploits micron-scale disequilibria at boundaries where valence, chemical potential, pH, Eh, etc. vary on a length scale commensurate with the organisms - 10's to 100's of microns. The detection of accumulations of the biogenic elements C,N,O,P,S at appropriate concentrations on or in a mineral/ice substrate would constitute permissive evidence of extant life, but context is also required. Does the putative biosignature exist under habitable conditions? Under what conditions of P, T, and chemical potential was the host mineralogy formed? MapX is an in situ robotic spacecraft instrument that images the biogenic elements C, N, O, P, S, as well as the cations of the rock-forming minerals (Na, Mg, Al, Si, K, Ca, Ti, Cr, Mn, Fe) and important anions such as Cl, Fl. MapX provides element maps with less than or equal to100 microns resolution over a 2.5 cm X 2.5 cm area, as well as quantitative XRF spectra from ground- or instrument-selected Regions of Interest (ROI). XRF spectra are converted to mineralogies using ground- or instrument-based algorithms. Either X-ray tube or radioisotope sources such as 244Cm (Alpha-particle and gamma- ray fluorescence) can be used. Fluoresced sample Xrays are imaged onto an X-ray sensitive CCD through an X-ray MicroPore Optic (MPO). The MapX design as well as baseline performance requirements for a MapX instrument intended for life detection / identification of habitable environments will be presented.

USAID Adolescent Girl Strategy Implementation Plan

ERIC Educational Resources Information Center

US Agency for International Development, 2016

2016-01-01

USAID's commitment to empowering adolescent girls to reach their full potential is reflected in the Agency's larger efforts to achieve gender equality and women's empowerment. The Agency holds decades of experience leading advances for greater gender equality and empowerment that benefit adolescent girls; however, these activities have not been…

CHEMICAL HAZARD EVALUATION FOR MANAGEMENT STRATEGIES: A METHOD FOR RANKING AND SCORING CHEMICALS BY POTENTIAL HUMAN HEALTH AND ENVIRONMENTAL IMPACTS

EPA Science Inventory

Between 60,000 and 100,000 of the over than 8,000,000 chemicals listed by the Chemical Abstracts Services Registry are commercially produced and are potential environmental pollutants. Risk-based evaluation for these chemicals is often required to evaluate the potential impacts...

Wet precipitation chemistry at a high-altitude site (3,326 m a.s.l.) in the southeastern Tibetan Plateau.

PubMed

Liu, Bin; Kang, Shichang; Sun, Jimin; Zhang, Yulan; Xu, Ri; Wang, Yongjie; Liu, Yongwen; Cong, Zhiyuan

2013-07-01

This paper presents the results of wet precipitation chemistry from September 2009 to August 2010 at a high-altitude forest site in the southeastern Tibetan Plateau (TP). The alkaline wet precipitation, with pH ranging from 6.25 to 9.27, was attributed to the neutralization of dust in the atmosphere. Wet deposition levels of major ions and trace elements were generally comparable with other alpine and remote sites around the world. However, the apparently greater contents/fluxes of trace elements (V, Co, Ni, Cu, Zn, and Cd), compared to those in central and southern TP and pristine sites of the world, reflected potential anthropogenic disturbances. The almost equal mole concentrations and perfect linear relationships of Na(+) and Cl(-) suggested significant sea-salts sources, and was confirmed by calculating diverse sources. Crust mineral dust was responsible for a minor fraction of the chemical components (less than 15%) except Al and Fe, while most species (without Na(+), Cl(-), Mg(2+), Al, and Fe) arose mainly from anthropogenic activities. High values of as-K(+) (anthropogenic sources potassium), as-SO4(2-), and as-NO3(-) observed in winter and spring demonstrated the great effects of biomass burning and fossil fuel combustion in these seasons, which coincided with haze layer outburst in South Asia. Atmospheric circulation exerted significant influences on the chemical components in wet deposition. Marine air masses mainly originating from the Bay of Bengal provided a large number of sea salts to the chemical composition, while trace elements during summer monsoon seasons were greatly affected by industrial emissions from South Asia. The flux of wet deposition was 1.12 kg N ha(-1) year(-1) for NH4(+)-N and 0.29 kg N ha(-1) year(-1) for NO3(-)-N. The total atmospheric deposition of N was estimated to be 6.41 kg N ha(-1) year(-1), implying potential impacts on the alpine ecosystem in this region.

An in vitro synthetic biosystem based on acetate for production of phloroglucinol.

PubMed

Zhang, Rubing; Liu, Wei; Cao, Yujin; Xu, Xin; Xian, Mo; Liu, Huizhou

2017-08-08

Phloroglucinol is an important chemical, and the biosynthesis processes which can convert glucose to phloroglucinol have been established. However, due to approximate 80% of the glucose being transformed into undesirable by-products and biomass, this biosynthesis process only shows a low yield with the highest value of about 0.20 g/g. The industrial applications are usually hindered by the low current productivity and yield and also by the high costs. Generally, several different aspects limit the development of phloroglucinol biosynthesis. The yield of phloroglucinol is one of the most important parameters for its bioconversion especially from economic and ecological points of view. The in vitro biosynthesis of bio-based chemicals, is a flexible alternative with potentially high-yield to in vivo biosynthetic technology. By comparing the activity of acetyl-CoA synthetase (ACS) from Escherichia coli and Acetobacter pasteurianus, the highly active ACS2 was identified in A. pasteurianus. Acetyl-CoA carboxylase (ACC) from Acinetobacter calcoaceticus and phloroglucinol synthase (PhlD) from Pseudomonas fluorescens pf-5 were expressed and purified. Acetate was successfully transformed into phloroglucinol by the combined activity of above-mentioned enzymes and required cofactor. After optimization of the in vitro reaction system, phloroglucinol was then produced with a yield of nearly 0.64 g phloroglucinol/g acetic acid, which was equal to 91.43% of the theoretically possible maximum. In this work, a novel in vitro synthetic system for a highly efficient production of phloroglucinol from acetate was demonstrated. The system's performance suggests that in vitro synthesis of phloroglucinol has some advantages and is potential to become a feasible industrial alternative. Based on the results presented herewith, it is believed that in vitro biosystem will provide a feasible option for production of important industrial chemicals from acetate, which could work as a versatile biosynthetic platform.

Chemical Mass Shifts in a Digital Linear Ion Trap as Analytical Identity of o-, m-, and p-Xylene.

PubMed

Sun, Lulu; Xue, Bing; Huang, Zhengxu; Cheng, Ping; Ma, Li; Ding, Li; Zhou, Zhen

2018-07-01

Chemical mass shifts between isomeric ions of o-, m-, and p-xylene were measured using a digital linear ion trap, and the directions and values of the shifts were found to be correlated to the collision cross sections of the isomers. Both forward and reverse scans were used and the chemical shifts for each pair of isomers in scans of opposite directions were in opposite signs. Using different voltage settings (namely the voltage dividing ratio-VDR) of the ion trap allows adding high order field components in the quadrupole field and results in larger chemical mass shifts. The differential chemical mass shift which combined the shifts from forward and reverse scans doubled the amount of chemical shift, e.g., 0.077 Th between o- and p-xylene, enough for identification of the type of isomer without using an additional ion mobility spectrometer. The feature of equal and opposite chemical mass shifts also allowed to null out the chemical mass shift by calculating the mean m/z value between the two opposite scans and remove or reduce the mass error caused by chemical mass shift. Graphical Abstract ᅟ.

Chemical Mass Shifts in a Digital Linear Ion Trap as Analytical Identity of o-, m-, and p-Xylene

NASA Astrophysics Data System (ADS)

Sun, Lulu; Xue, Bing; Huang, Zhengxu; Cheng, Ping; Ma, Li; Ding, Li; Zhou, Zhen

2018-04-01

Chemical mass shifts between isomeric ions of o-, m-, and p-xylene were measured using a digital linear ion trap, and the directions and values of the shifts were found to be correlated to the collision cross sections of the isomers. Both forward and reverse scans were used and the chemical shifts for each pair of isomers in scans of opposite directions were in opposite signs. Using different voltage settings (namely the voltage dividing ratio-VDR) of the ion trap allows adding high order field components in the quadrupole field and results in larger chemical mass shifts. The differential chemical mass shift which combined the shifts from forward and reverse scans doubled the amount of chemical shift, e.g., 0.077 Th between o- and p-xylene, enough for identification of the type of isomer without using an additional ion mobility spectrometer. The feature of equal and opposite chemical mass shifts also allowed to null out the chemical mass shift by calculating the mean m/z value between the two opposite scans and remove or reduce the mass error caused by chemical mass shift. [Figure not available: see fulltext.

Contact electrification induced interfacial reactions and direct electrochemical nanoimprint lithography in n-type gallium arsenate wafer.

PubMed

Zhang, Jie; Zhang, Lin; Wang, Wei; Han, Lianhuan; Jia, Jing-Chun; Tian, Zhao-Wu; Tian, Zhong-Qun; Zhan, Dongping

2017-03-01

Although metal assisted chemical etching (MacEtch) has emerged as a versatile micro-nanofabrication method for semiconductors, the chemical mechanism remains ambiguous in terms of both thermodynamics and kinetics. Here we demonstrate an innovative phenomenon, i.e. , the contact electrification between platinum (Pt) and an n-type gallium arsenide (100) wafer (n-GaAs) can induce interfacial redox reactions. Because of their different work functions, when the Pt electrode comes into contact with n-GaAs, electrons will move from n-GaAs to Pt and form a contact electric field at the Pt/n-GaAs junction until their electron Fermi levels ( E F ) become equal. In the presence of an electrolyte, the potential of the Pt/electrolyte interface will shift due to the contact electricity and induce the spontaneous reduction of MnO 4 - anions on the Pt surface. Because the equilibrium of contact electrification is disturbed, electrons will transfer from n-GaAs to Pt through the tunneling effect. Thus, the accumulated positive holes at the n-GaAs/electrolyte interface make n-GaAs dissolve anodically along the Pt/n-GaAs/electrolyte 3-phase interface. Based on this principle, we developed a direct electrochemical nanoimprint lithography method applicable to crystalline semiconductors.

Chemical Enrichment History Of Abell 3112 Galaxy Cluster Out To The Virial Radius

NASA Astrophysics Data System (ADS)

Ezer, C.; Bulbul, E.; Ercan, E.; Smith, R.; Bautz, M.; Loewenstein, M.; McDonald, M.; Miller, E.

2017-10-01

The deep potential well of the galaxy clusters confines all metals produced via supernova explosions within the intra-cluster medium (ICM). The radial distributions of these metals along the ICM are direct records of the metal enrichment history. In this work, we investigate the chemical enrichment history of Abell 3112 galaxy cluster from cluster's core to out to radius R_{200} (˜ 1470 kpc) by analyzing a deep 1.2 Ms Suzaku observations with overlapping 72 ks Chandra observations. The fraction of supernova explosions enriching the ICM is obtained by fitting the X-ray spectra with a robust snapec model implemented in XSPEC. The ratio of supernova type Ia explosions to the core collapse supernova explosions is found in the range 0.12 - 0.16 and uniformly distributed out to R_{200}. The uniform spatial distribution of supernova enrichment indicates an early metal enrichment between the epoch of z ˜ 2 - 3. We also observe that W7, CDD, and WDD SN Ia models equally better explain the highest signal-to-noise region compared to 2D delayed detonation model CDDT. We further report the first time temperature (3.37 ± 0.77 keV) and metallicity (0.22 ± 0.08 Z_{⊙}) measurements of this archetypal cluster at its virial radius.

Joint occupational and environmental pollution prevention strategies: a model for primary prevention.

PubMed

Armenti, Karla; Moure-Eraso, Rafael; Slatin, Craig; Geiser, Ken

2003-01-01

Occupational and environmental health issues are not always considered simultaneously when attempting to reduce or eliminate hazardous materials from our environment. Methods used to decrease exposure to hazardous chemicals in the workplace often lead to increased exposure in the environment and to the community outside the workplace. Conversely, efforts to control emissions of hazardous chemicals into the environment often lead to increased exposure to the workers inside the plant. There are government regulations in place that ensure a safe work environment or a safe outside environment; however, there is little integration of both approaches when considering the public's health as a whole. This article examines some of the reasons behind this dichotomy, focusing on the regulatory and policy frameworks with respect to workplace and environment that have resulted in the inability of the Occupational Safety and Health Administration (OSHA) and the Environmental Protection Agency (EPA) to coordinate their efforts to protect public health. The components of the Pollution Prevention Act and its potential to serve as a model for integrating occupational and environmental health are discussed. Limitations regarding enforcement of pollution prevention, as well as its disconnection from the work environment are equally highlighted. The article finishes by examining the barriers to integrating the occupational and environmental health paradigms and the promotion of primary prevention in public health.

[Assessment of the sensitizing potency of cosmetic ingredients and commodities. How will the ingredients of cosmetics and commodities be tested in Europe today and tomorrow?].

PubMed

Peiser, M; Platzek, T; Luch, A

2012-03-01

Cosmetics and certain commodities are applied or used by consumers directly on the skin. Creams may remain on the skin for longer periods, hair is dyed multiple times per year, nickel ions can be released from studs and piercings in areas of skin damage or migrate from toy materials into the skin of children. Accordingly, using or handling such products always entails a risk for developing a contact allergy. Moreover, daily usage and repeated contacts to certain cosmetics and commodities might lead to repeated elicitation of contact eczema in people already sensitized against allergenic ingredients. Unfortunately, contact allergy is not curable. For the assessment of the allergenic potential of chemicals, only testing based on animal experiments was available in the past. In 2003, the 7(th) amendment of the Cosmetics Directive 76/768/EWG laid down a ban on animal testing of cosmetic ingredients and from 2013 a general marketing ban of such products as well. Therefore, the development and validation of non-animal methods for assessing the toxicological endpoint sensitization/allergenic potency of chemicals is a major task for the years ahead and remains equally a challenge for industry and regulatory agencies.

A critical analysis of the degree of conversion of resin-based luting cements.

PubMed

Noronha Filho, Jaime Dutra; Brandão, Natasha Lamego; Poskus, Laiza Tatiana; Guimarães, José Guilherme Antunes; Silva, Eduardo Moreira da

2010-01-01

This study analyzed the degree of conversion (DC%) of four resin-based cements (All Ceram, Enforce, Rely X ARC and Variolink II) activated by two modes (chemical and dual), and evaluated the decrease of DC% in the dual mode promoted by the interposition of a 2.0-mm-thick IPS Empress 2 disc. In the chemical activation, the resin-based cements were prepared by mixing equal amounts of base and catalyst pastes. In the dual activation, after mixing, the cements were light-activated at 650 mW/cm² for 40 s. In a third group, the cements were light-activated through a 2.0-mm-thick IPS Empress 2 disc. The DC% was evaluated in a FT-IR spectrometer equipped with an attenuated total reflectance crystal (ATR). The data were analyzed by two-way ANOVA and Tukey's HSD test. For all resin-based cements, the DC% was significantly higher with dual activation, followed by dual activation through IPS Empress 2, and chemical activation (p<0.05). Irrespective of the activation mode, Rely X presented the highest DC% (p<0.05). Chemically activated Variolink and All Ceram showed the worst results (p<0.05). The DC% decreased significantly when activation was performed through a 2.0-mm-thick IPS Empress 2 disc (p<0.05). The results of the present study suggest that resin-based cements could present low DC% when the materials are dually activated through 2.0 mm of reinforced ceramic materials with translucency equal to or less than that of IPS-Empress 2.

A critical analysis of the degree of conversion of resin-based luting cements

PubMed Central

NORONHA FILHO, Jaime Dutra; BRANDÃO, Natasha Lamego; POSKUS, Laiza Tatiana; GUIMARÃES, José Guilherme Antunes; da SILVA, Eduardo Moreira

2010-01-01

Objective This study analyzed the degree of conversion (DC%) of four resin-based cements (All Ceram, Enforce, Rely X ARC and Variolink II) activated by two modes (chemical and dual), and evaluated the decrease of DC% in the dual mode promoted by the interposition of a 2.0-mm-thick IPS Empress 2 disc. Material and Methods In the chemical activation, the resin-based cements were prepared by mixing equal amounts of base and catalyst pastes. In the dual activation, after mixing, the cements were light-activated at 650 mW/cm2 for 40 s. In a third group, the cements were lightactivated through a 2.0-mm-thick IPS Empress 2 disc. The DC% was evaluated in a FT-IR spectrometer equipped with an attenuated total reflectance crystal (ATR). The data were analyzed by two-way ANOVA and Tukey's HSD test. Results For all resin-based cements, the DC% was significantly higher with dual activation, followed by dual activation through IPS Empress 2, and chemical activation (p<0.05). Irrespective of the activation mode, Rely X presented the highest DC% (p<0.05). Chemically activated Variolink and All Ceram showed the worst results (p<0.05). The DC% decreased significantly when activation was performed through a 2.0-mm-thick IPS Empress 2 disc (p<0.05). Conclusions The results of the present study suggest that resin-based cements could present low DC% when the materials are dually activated through 2.0 mm of reinforced ceramic materials with translucency equal to or less than that of IPS-Empress 2. PMID:21085798

Shape space figure-8 solution of three body problem with two equal masses

NASA Astrophysics Data System (ADS)

Yu, Guowei

2017-06-01

In a preprint by Montgomery (https://people.ucsc.edu/~rmont/Nbdy.html), the author attempted to prove the existence of a shape space figure-8 solution of the Newtonian three body problem with two equal masses (it looks like a figure 8 in the shape space, which is different from the famous figure-8 solution with three equal masses (Chenciner and Montgomery 2000 Ann. Math. 152 881-901)). Unfortunately there is an error in the proof and the problem is still open. Consider the α-homogeneous Newton-type potential, 1/rα, using action minimization method, we prove the existence of this solution, for α \\in (1, 2) ; for α=1 (the Newtonian potential), an extra condition is required, which unfortunately seems hard to verify at this moment.

Efficiency at maximum power for an isothermal chemical engine with particle exchange at varying chemical potential

NASA Astrophysics Data System (ADS)

Koning, Jesper; Koga, Kenichiro; Indekeu, Joseph. O.

2017-02-01

We calculate the efficiency at maximum power (EMP) of an isothermal chemical cycle in which particle uptake occurs at a fixed chemical potential but particle release takes place at varying chemical potential. We obtain the EMP as a function of Δμ/ kT, where Δμ is the difference between the highest and lowest reservoir chemical potentials and T is the absolute temperature. In the linear response limit, Δμ ≪ kT, the EMP tends to the expected universal value 1/2.

A Unified Theory of Solid Propellant Ignition. Part 3. Computer Solutions

DTIC Science & Technology

1975-12-01

characteristics of the sol«.tU.n were examined: (1) the time (t ) to attain zero surface chemical heating (endothermic heat of pyroly - sis equal to exothermic... pyrolys .3 ictivation ener- gies can be and stiil permit ignition when both pyrolyses are endothermic has not been determined. The jnly systematic

40 CFR 761.75 - Chemical waste landfills.

Code of Federal Regulations, 2014 CFR

2014-07-01

... for the disposal of PCBs and PCB Items are as follows: (1) Soils. The landfill site shall be located..., the soil shall have a high clay and silt content with the following parameters: (i) In-place soil thickness, 4 feet or compacted soil liner thickness, 3 feet; (ii) Permeability (cm/sec), equal to or less...

40 CFR 761.75 - Chemical waste landfills.

Code of Federal Regulations, 2013 CFR

2013-07-01

... for the disposal of PCBs and PCB Items are as follows: (1) Soils. The landfill site shall be located..., the soil shall have a high clay and silt content with the following parameters: (i) In-place soil thickness, 4 feet or compacted soil liner thickness, 3 feet; (ii) Permeability (cm/sec), equal to or less...

Gender equality as a means to improve maternal and child health in Africa.

PubMed

Singh, Kavita; Bloom, Shelah; Brodish, Paul

2015-01-01

In this article we examine whether measures of gender equality, household decision making, and attitudes toward gender-based violence are associated with maternal and child health outcomes in Africa. We pooled Demographic and Health Surveys data from eight African countries and used multilevel logistic regression on two maternal health outcomes (low body mass index and facility delivery) and two child health outcomes (immunization status and treatment for an acute respiratory infection). We found protective associations between the gender equality measures and the outcomes studied, indicating that gender equality is a potential strategy to improve maternal and child health in Africa.

Gender Equality as a Means to Improve Maternal and Child Health in Africa

PubMed Central

Singh, Kavita; Bloom, Shelah; Brodish, Paul

2015-01-01

In this paper we examine whether measures of gender equality, household decision-making and attitudes toward gender-based violence are associated with maternal and child health outcomes in Africa. We pooled Demographic and Health Surveys (DHS) data from eight African countries and used multilevel logistic regression on two maternal health outcomes (low body mass index and facility delivery) and two child health outcomes (immunization status and treatment for an acute respiratory infection). We found protective associations between the gender equality measures and the outcomes studied, indicating that gender equality is a potential strategy to improve maternal and child health in Africa. PMID:24028632

Influence of different kind of peats on some physic-chemical properties, biochemical activity, the content of different forms of nitrogen and fractions of humic substances of The Great Vasyugan Mire

NASA Astrophysics Data System (ADS)

Inisheva, L. I.; Szajdak, L.

2009-04-01

Mires, or peatlands belong to the wetlands ecosystems where carbon is bounded in primary production and deposited as peat in water saturated, anoxic conditions. In those conditions, the rate of the supply of new organic matter has exceeded that the decomposition, resulting in carbon accumulation. Place of sampling belongs to an oligotrophic landscapes of the river Klyuch basin in spurs of Vasyugan mire. The catchment represents reference system for Bokchar swampy area (political district of Tomsk region). Landscape profile crosses main kinds of swampy biogeocoenosis (BGC) toward the mire center: paludal tall mixed forest, pine undershrub Sphagnum (high riam, trans-accumulative part of a profile, P2), pine-undershrub Sphagnum (low riam, transit part, P3), sedge-moss swamp (eluvial part, P5). The latter represents an eluvial part of a slope of watershed massif where it is accomplished discharge of excess, surface, soil-mire waters. The depth of peat deposit of sedge-moss swamp reaches 2,5m. To the depth of 0,6m there is a layer of Sphagnum raised bog peat, then it is a mesotrophic Scheuchzeria Sphagnum layer and at the bottom there is a thick layer of low-mire horsetail peat. The samples of peats were taken from two places (P2 and P3), both from the depth 0-75 cm of the great Vasyugan Mire. These materials represent (P2) Sphagnum fuscum peat (ash content ranged from 10.8 to 15.1%), but samples P3 belong to low-moor sedge peat (ash content ranged from 4.5-4.8%). The differences in water level, redox potential, pH, degree of degradation, bulk density, number of microorganisms, activity of enzymes, different kinds of nitrogen and humic substances were studied in two different peat soils characterized by different type of peat. In general in P2 the redox potential changed from 858 to /-140/ mV, higher activity of xanthine oxidase and peroxidase, different kinds of microorganisms (ammonifing bacteria and cellulose decomposing microorganisms) and different kinds of nitrogen (mineral, easily hydrolysable, hardly hydrolysable and non-hydrolyzable), bitumines, 3 fractions of humic acids and 3 fractions of fulvic acids were determined in the deep 0-25 cm than in 50-75 cm. The ratio HA/FA in the depth 0-25 cm was equal to from 1.87, but in the depth 50-75 cm was equal to 7.66. Contrary was observed for P3. For this peat with the increase of the deep of sampling the decrease of total nitrogen, activity of enzymes (xanthine oxidase and peroxidase) is connected with the changes of Fe+2/Fe+3 and lower difference of redox potential than in P2. The ratio HA/FA in the depth 0-25 cm was equal to 0.56, but in the depth 50-70 cm was equal to 0.84.

Gender Equity for Males. WEEA Digest.

ERIC Educational Resources Information Center

Flood, Craig, Ed.; Bates, Percy, Ed.; Potter, Julia, Ed.

Traditionally, the term "gender equity" is associated with equalizing the playing field for girls. However, gender equity by definition applies to both genders. This digest states that, in the best possible scenario, gender equitable education provides equal opportunities and enables each student to reach his or her potential, reducing the gender…

Finding Voice: The Higher Education Experiences of Students from Diverse Backgrounds

ERIC Educational Resources Information Center

Testa, Doris; Egan, Ronnie

2014-01-01

Diversity in the student body, particularly the inclusion of disadvantaged groups, has been incorporated into the discourse of inclusive education, with social justice and equality now part of the agenda. However, the conflation of diversity with equality potentially obscures some structural elements of the contemporary university system. This…

Inductive electronegativity scale. Iterative calculation of inductive partial charges.

PubMed

Cherkasov, Artem

2003-01-01

A number of novel QSAR descriptors have been introduced on the basis of the previously elaborated models for steric and inductive effects. The developed "inductive" parameters include absolute and effective electronegativity, atomic partial charges, and local and global chemical hardness and softness. Being based on traditional inductive and steric substituent constants these 3D descriptors provide a valuable insight into intramolecular steric and electronic interactions and can find broad application in structure-activity studies. Possible interpretation of physical meaning of the inductive descriptors has been suggested by considering a neutral molecule as an electrical capacitor formed by charged atomic spheres. This approximation relates inductive chemical softness and hardness of bound atom(s) with the total area of the facings of electrical capacitor formed by the atom(s) and the rest of the molecule. The derived full electronegativity equalization scheme allows iterative calculation of inductive partial charges on the basis of atomic electronegativities, covalent radii, and intramolecular distances. A range of inductive descriptors has been computed for a variety of organic compounds. The calculated inductive charges in the studied molecules have been validated by experimental C-1s Electron Core Binding Energies and molecular dipole moments. Several semiempirical chemical rules, such as equalized electronegativity's arithmetic mean, principle of maximum hardness, and principle of hardness borrowing could be explicitly illustrated in the framework of the developed approach.

The US Geological Survey, digital spectral reflectance library: version 1: 0.2 to 3.0 microns

NASA Technical Reports Server (NTRS)

Clark, Roger N.; Swayze, Gregg A.; King, Trude V. V.; Gallagher, Andrea J.; Calvin, Wendy M.

1993-01-01

We have developed a digital reflectance spectral library, with management and spectral analysis software. The library includes 500 spectra of 447 samples (some samples include a series of grain sizes) measured from approximately 0.2 to 3.0 microns. The spectral resolution (Full Width Half Maximum) of the reflectance data is less than or equal to 4 nm in the visible (0.2-0.8 microns) and less than or equal 10 nm in the NIR (0.8-2.35 microns). All spectra were corrected to absolute reflectance using an NBS Halon standard. Library management software lets users search on parameters (e.g. chemical formulae, chemical analyses, purity of samples, mineral groups, etc.) as well as spectral features. Minerals from sulfide, oxide, hydroxide, halide, carbonate, nitrate, borate, phosphate, and silicate groups are represented. X-ray and chemical analyses are tabulated for many of the entries, and all samples have been evaluated for spectral purity. The library also contains end and intermediate members for the olivine, garnet, scapolite, montmorillonite, muscovite, jarosite, and alunite solid-solution series. We have included representative spectra of H2O ice, kerogen, ammonium-bearing minerals, rare-earth oxides, desert varnish coatings, kaolinite crystallinity series, kaolinite-smectite series, zeolite series, and an extensive evaporite series. Because of the importance of vegetation to climate-change studies we have include 17 spectra of tree leaves, bushes, and grasses.

Effect of Coulomb interaction on chemical potential of metal film

NASA Astrophysics Data System (ADS)

Kostrobij, P. P.; Markovych, B. M.

2018-07-01

The chemical potential of a metal film within the jellium model taking into account the Coulomb interaction between electrons is calculated. The surface potential is modelled as the infinite rectangular potential well. The behaviour of the chemical potential as a function of the film thickness is studied, the quantum size effect for this quantity is analysed. It is shown that taking into account the Coulomb interaction leads to a significant decrease of the chemical potential and to an enhancement of the quantum size effect.

Ab initio study of magnetocrystalline anisotropy, magnetostriction, and Fermi surface of L10 FeNi (tetrataenite)

NASA Astrophysics Data System (ADS)

Werwiński, Mirosław; Marciniak, Wojciech

2017-12-01

We present results of ab initio calculations of several L10 FeNi characteristics, such as the summary of the magnetocrystalline anisotropy energies (MAEs), the full potential calculations of the anisotropy constant K 3, and the combined analysis of the Fermi surface and 3D {k} -resolved MAE. Other calculated parameters are the spin and orbital magnetic moments, the magnetostrictive coefficient λ0 0 1 , the bulk modulus B 0, and the lattice parameters. The MAEs summary shows rather big discrepancies among the experimental MAEs from the literature and also among the calculated MAE’s. The MAEs calculated in this work with the full potential and generalized gradient approximation (GGA) are equal to 0.47 MJ m-3 from WIEN2k, 0.34 MJ m-3 from FPLO, and 0.23 MJ m-3 from FP-SPR-KKR code. These results suggest that the MAE in GGA is below 0.5 MJ m-3 . It is expected that due to the limitations of the GGA, this value is underestimated. The L10 FeNi has further potential to improve its MAE by modifications, like e.g. tetragonal strain or alloying. The presented 3D {k} -resolved map of the MAE combined with the Fermi surface gives a complete picture of the MAE contributions in the Brillouin zone. The obtained, from the full potential FP-SPR-KKR method, magnetocrystalline anisotropy constants K 2 and K 3 are several orders of magnitude smaller than the MAE/K 1 and equal to -2.0 kJ m-3 and 110 J m-3 , respectively. The calculated spin and orbital magnetic moments of the L10 FeNi are equal to 2.72 and 0.054 μB for Fe and 0.53 and 0.039 μB for Ni atoms, respectively. The calculations of geometry optimization lead to a c/a ratio equal to 1.0036, B 0 equal to 194 GPa, and λ0 0 1 equal to 9.4  ×  10-6.

[South African biltong--another close look].

PubMed

Osterhoff, D R; Leistner, L

1984-12-01

Twenty beef biltong samples from various commercial sources were investigated chemically and microbiologically. The biltong contained 5-10% NaCl, little sugar and nitrite but 10-860 ppm nitrate. The addition of nitrate apparently did not ensure stability, since spoiled biltong often contained much residual nitrate. Biltong was stable at the barrier combination of aw less than or equal to 0.77 and pH less than or equal to 5.5 because such samples did not spontaneously become mouldy. A high degree of contamination with moulds and yeasts was found indicating a real health hazard to which consumers might be exposed. Better control measures must be imposed to ensure a better product to the consumer.

Greywater reuse through a bioretention system prototype in the arid region.

PubMed

Chowdhury, Rezaul K

2015-01-01

The concept of a greywater-fed bioretention system in arid regions was investigated in this study. Bioretention systems are conventionally used as a source control mechanism for urban runoff. Nevertheless, in arid regions, where rain and urban runoff are not an abundant water resource, their application is limited. Greywater (residential wastewater without toilet and kitchen sources) is comparatively less polluted and has the potential for reuse in irrigation and non-potable water uses. However, selection of an appropriate treatment is a challenge. A prototype bioretention system was made and its ability to improve greywater quality was monitored for more than 10 consecutive days. A vegetative and non-vegetative system were monitored separately. After 24 hours of retention in both systems, greywater quality was improved significantly. Both systems performed almost equally well; however, the vegetative system (with canary reed grass, Phalaris arundinacea) was found to be more effective in reducing the sodium and chemical oxygen demand contents. The study revealed that the concept of the greywater-fed bioretention system has the potential to add multi-functional benefits (greywater treatment, water conservation, landscape aesthetic and biodiversity) to the arid regions' urban environment.

A good practice guide for safe work with nanoparticles: The Quebec approach

NASA Astrophysics Data System (ADS)

Ostiguy, C.; Roberge, B.; Ménard, L.; Endo, C. A.

2009-02-01

new industrial revolution has already begun around nanotechnologies, letting us anticipate major scientific breakthroughs that will affect each economic activity sector and whose expected global economic impacts will exceed 1000 billion annually by 2012. Simultaneously, many studies reveal that nanoparticles represent different occupational health and safety (OHS) risks unique to them and that often differ from the risks related to the same chemical substances with larger dimensions. As the number of potentially exposed workers increases and much uncertainty persists about OHS risks, this extended abstract proposes a framework for occupational risk management with the objective of controlling exposure to NPs in a context of a major lack of specific data related to the hazards of these substances and to the level of occupational exposure. The framework takes into consideration the equal representation of both the employers and workers in the Québec legislation and accounts the potential routes of exposure and focuses on a structured approach dealing with hazard identification, exposure characterization, risk assessment and risk management through different control methodologies. These are included in a prevention program that must be followed up, once it has been implemented, and refined through an iterative approach as new data become available.

Coal hydrogenation and environmental health.

PubMed Central

Wadden, R A

1976-01-01

Planning of coal hydrogenation processes, such as liquifaction and gasification, requires consideration of public health implications. Commercial plants will require coal quantities greater than or equal to 20,000 tons/day and the large size of these plants calls for careful consideration of the potential health hazards from the wastes and products of such processes. Analysis of pollution potential can roughly be divided into three categories: raw material structure and constituents, process design, and mode of plant operation. Identifiable pollutants include hydrogen cyanide, phenols, cresols, carbonyl and hydrogen sulfides, ammonia, mercaptans, thiocyanides, aniline, arsenic, trace metals and various polycyclic hydrocarbons. One study of workers in a hydrogenation process has revealed an incidence of skin cancer 16-37 times that expected in the chemical industry. In addition, a number of high boiling point liquid products were identified as being carcinogenic, and air concentrations of benzo[a]pyrene up to 18,000 mug/1000 m3 were reported. Health statistics on occupational groups in other coal conversion industries have shown significantly higher lung cancer rates, relative to groups without such occupational exposures. These data suggest that coal hydrogenation plants must be carefully planned and controlled to avoid harm to environmentally and occupationally exposed populations. PMID:789066

Nondestructive natural gas hydrate recovery driven by air and carbon dioxide.

PubMed

Kang, Hyery; Koh, Dong-Yeun; Lee, Huen

2014-10-14

Current technologies for production of natural gas hydrates (NGH), which include thermal stimulation, depressurization and inhibitor injection, have raised concerns over unintended consequences. The possibility of catastrophic slope failure and marine ecosystem damage remain serious challenges to safe NGH production. As a potential approach, this paper presents air-driven NGH recovery from permeable marine sediments induced by simultaneous mechanisms for methane liberation (NGH decomposition) and CH₄-air or CH₄-CO₂/air replacement. Air is diffused into and penetrates NGH and, on its surface, forms a boundary between the gas and solid phases. Then spontaneous melting proceeds until the chemical potentials become equal in both phases as NGH depletion continues and self-regulated CH4-air replacement occurs over an arbitrary point. We observed the existence of critical methane concentration forming the boundary between decomposition and replacement mechanisms in the NGH reservoirs. Furthermore, when CO₂ was added, we observed a very strong, stable, self-regulating process of exchange (CH₄ replaced by CO₂/air; hereafter CH₄-CO₂/air) occurring in the NGH. The proposed process will work well for most global gas hydrate reservoirs, regardless of the injection conditions or geothermal gradient.

Nondestructive natural gas hydrate recovery driven by air and carbon dioxide

PubMed Central

Kang, Hyery; Koh, Dong-Yeun; Lee, Huen

2014-01-01

Current technologies for production of natural gas hydrates (NGH), which include thermal stimulation, depressurization and inhibitor injection, have raised concerns over unintended consequences. The possibility of catastrophic slope failure and marine ecosystem damage remain serious challenges to safe NGH production. As a potential approach, this paper presents air-driven NGH recovery from permeable marine sediments induced by simultaneous mechanisms for methane liberation (NGH decomposition) and CH4-air or CH4-CO2/air replacement. Air is diffused into and penetrates NGH and, on its surface, forms a boundary between the gas and solid phases. Then spontaneous melting proceeds until the chemical potentials become equal in both phases as NGH depletion continues and self-regulated CH4-air replacement occurs over an arbitrary point. We observed the existence of critical methane concentration forming the boundary between decomposition and replacement mechanisms in the NGH reservoirs. Furthermore, when CO2 was added, we observed a very strong, stable, self-regulating process of exchange (CH4 replaced by CO2/air; hereafter CH4-CO2/air) occurring in the NGH. The proposed process will work well for most global gas hydrate reservoirs, regardless of the injection conditions or geothermal gradient. PMID:25311102

Aptamer delivery of siRNA, radiopharmaceutics and chemotherapy agents in cancer.

PubMed

de Almeida, Carlos E B; Alves, Lais Nascimento; Rocha, Henrique F; Cabral-Neto, Januário Bispo; Missailidis, Sotiris

2017-06-20

Aptamers are oligonucleotide reagents with high affinity and specificity, which among other therapeutic and diagnostic applications have the capability of acting as delivery agents. Thus, aptamers are capable of carrying small molecules, nanoparticles, radiopharmaceuticals or fluorescent agents as well as nucleic acid therapeutics specifically to their target cells. In most cases, the molecules may possess interesting therapeutic properties, but their lack of specificity for a particular cell type, or ability to internalise in such a cell, hinders their clinical development, or cause unwanted side effects. Thus, chemotherapy or radiotherapy agents, famous for their side effects, can be coupled to aptamers for specific delivery. Equally, siRNA have great therapeutic potential and specificity, but one of their shortcomings remain the delivery and internalisation into cells. Various methodologies have been proposed to date, including aptamers, to resolve this problem. Therapeutic or imaging reagents benefit from the adaptability and ease of chemical manipulation of aptamers, their high affinity for the specific marker of a cell type, and their internalisation ability via cell mediated endocytosis. In this review paper, we explore the potential of the aptamers as delivery agents and offer an update on current status and latest advancements. Copyright © 2017 Elsevier B.V. All rights reserved.

Identification of PM{sub 10} characteristics involved in cellular responses in human bronchial epithelial cells (Beas-2B)

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

Van Den Heuvel, Rosette, E-mail: rosette.vandenheuvel@vito.be; Den Hond, Elly, E-mail: elly.denhond@wiv-isp.be; Govarts, Eva, E-mail: eva.govarts@vito.be

Notwithstanding evidence is present that physicochemical characteristics of ambient particles attribute to adverse health effects, there is still some lack of understanding in this complex relationship. At this moment it is not clear which properties (such as particle size, chemical composition) or sources of the particles are most relevant for health effects. This study investigates the in vitro toxicity of PM{sub 10} in relation to PM chemical composition, black carbon (BC), endotoxin content and oxidative potential (OP). In 2013–2014 PM{sub 10} was sampled (24 h sampling, 108 sampling days) in ambient air at three sites in Flanders (Belgium) with differentmore » pollution characteristics: an urban traffic site (Borgerhout), an industrial area (Zelzate) and a rural background location (Houtem). To characterize the toxic potential of PM{sub 10}, airway epithelial cells (Beas-2B cells) have been exposed to particles in vitro. Different endpoints were studied including cell damage and death (cell viability) using the Neutral red Uptake assay, the production of pro-inflammatory molecules by interleukin 8 (IL-8) induction and DNA-damaging activity using the FPG-modified Comet assay. The endotoxin levels in the collected samples were analysed and the capacity of PM{sub 10} particles to produce reactive oxygen species (OP) was evaluated by electron paramagnetic resonance (EPR) spectroscopy. Chemical characteristics of PM{sub 10} (BC, As, Cd, Cr, Cu, Mn, Ni, Pb, Zn) and meteorological conditions were recorded on the sampling days. PM{sub 10} particles exhibited dose-dependent cytotoxicity in Beas-2B cells and were found to significantly induce the release of IL-8 in samples from the three locations. Oxidatively damaged DNA was observed in exposed Beas-2B cells. Endotoxin levels above the detection limit were detected in half of the samples. OP was measurable in all samples. Associations between PM{sub 10} characteristics and biological effects of PM{sub 10} were assessed by single and multiple regression analyses. The reduction in cell viability was significantly correlated with BC, Cd and Pb. The induction of IL-8 in Beas-2B cells was significantly associated with Cu, Ni and Zn and endotoxin. Endotoxin levels explained 33% of the variance in IL-8 induction. A significant interaction between ambient temperature and endotoxin on the pro-inflammatory activity was seen. No association was found between OP and the cellular responses. This study supports the hypothesis that, on an equal mass basis, PM{sub 10} induced biological effects differ due to differences in PM{sub 10} characteristics. Metals (Cd, Cu, Ni and Zn), BC, and endotoxin were among the main determinants for the observed biological responses. - Highlights: • On an equal mass basis, PM{sub 10} sampled at an urban, rural and industrial site induced different cellular effects in Beas-2B. • Endotoxin levels and oxidative potential (OP) were analysed in the PM{sub 10} samples. • Black carbon, cadmium and lead were correlated with decreased cell viability. • Endotoxin levels explained the majority of the variance in il-8 induction. • Oxidatively damaged DNA was observed in all the samples.« less

Interspecies quantitative structure-activity relationships (QSARs) for eco-toxicity screening of chemicals: the role of physicochemical properties.

PubMed

Furuhama, A; Hasunuma, K; Aoki, Y

2015-01-01

In addition to molecular structure profiles, descriptors based on physicochemical properties are useful for explaining the eco-toxicities of chemicals. In a previous study we reported that a criterion based on the difference between the partition coefficient (log POW) and distribution coefficient (log D) values of chemicals enabled us to identify aromatic amines and phenols for which interspecies relationships with strong correlations could be developed for fish-daphnid and algal-daphnid toxicities. The chemicals that met the log D-based criterion were expected to have similar toxicity mechanisms (related to membrane penetration). Here, we investigated the applicability of log D-based criteria to the eco-toxicity of other kinds of chemicals, including aliphatic compounds. At pH 10, use of a log POW - log D > 0 criterion and omission of outliers resulted in the selection of more than 100 chemicals whose acute fish toxicities or algal growth inhibition toxicities were almost equal to their acute daphnid toxicities. The advantage of log D-based criteria is that they allow for simple, rapid screening and prioritizing of chemicals. However, inorganic molecules and chemicals containing certain structural elements cannot be evaluated, because calculated log D values are unavailable.

Chemical databases evaluated by order theoretical tools.

PubMed

Voigt, Kristina; Brüggemann, Rainer; Pudenz, Stefan

2004-10-01

Data on environmental chemicals are urgently needed to comply with the future chemicals policy in the European Union. The availability of data on parameters and chemicals can be evaluated by chemometrical and environmetrical methods. Different mathematical and statistical methods are taken into account in this paper. The emphasis is set on a new, discrete mathematical method called METEOR (method of evaluation by order theory). Application of the Hasse diagram technique (HDT) of the complete data-matrix comprising 12 objects (databases) x 27 attributes (parameters + chemicals) reveals that ECOTOX (ECO), environmental fate database (EFD) and extoxnet (EXT)--also called multi-database databases--are best. Most single databases which are specialised are found in a minimal position in the Hasse diagram; these are biocatalysis/biodegradation database (BID), pesticide database (PES) and UmweltInfo (UMW). The aggregation of environmental parameters and chemicals (equal weight) leads to a slimmer data-matrix on the attribute side. However, no significant differences are found in the "best" and "worst" objects. The whole approach indicates a rather bad situation in terms of the availability of data on existing chemicals and hence an alarming signal concerning the new and existing chemicals policies of the EEC.

The Effect of Chemical Functionalization on Mechanical Properties of Nanotube/Polymer Composites

NASA Technical Reports Server (NTRS)

Odegard, G. M.; Frankland, S. J. V.; Gates, T. S.

2003-01-01

The effects of the chemical functionalization of a carbon nanotube embedded in a nanotube/polyethylene composite on the bulk elastic properties are presented. Constitutive equations are established for both functionalized and non-functionalized nanotube composites systems by using an equivalent-continuum modeling technique. The elastic properties of both composites systems are predicted for various nanotube lengths, volume fractions, and orientations. The results indicate that for the specific composite material considered in this study, most of the elastic stiffness constants of the functionalized composite are either less than or equal to those of the non-functionalized composite.

Equalization filters for multiple-channel electromyogram arrays

PubMed Central

Clancy, Edward A.; Xia, Hongfang; Christie, Anita; Kamen, Gary

2007-01-01

Multiple channels of electromyogram activity are frequently transduced via electrodes, then combined electronically to form one electrophysiologic recording, e.g. bipolar, linear double difference and Laplacian montages. For high quality recordings, precise gain and frequency response matching of the individual electrode potentials is achieved in hardware (e.g., an instrumentation amplifier for bipolar recordings). This technique works well when the number of derived signals is small and the montages are pre-determined. However, for array electrodes employing a variety of montages, hardware channel matching can be expensive and tedious, and limits the number of derived signals monitored. This report describes a method for channel matching based on the concept of equalization filters. Monopolar potentials are recorded from each site without precise hardware matching. During a calibration phase, a time-varying linear chirp voltage is applied simultaneously to each site and recorded. Based on the calibration recording, each monopolar channel is digitally filtered to “correct” for (equalize) differences in the individual channels, and then any derived montages subsequently created. In a hardware demonstration system, the common mode rejection ratio (at 60 Hz) of bipolar montages improved from 35.2 ± 5.0 dB (prior to channel equalization) to 69.0 ± 5.0 dB (after equalization). PMID:17614134

In Situ Monitoring of Chemical Reactions at a Solid-Water Interface by Femtosecond Acoustics.

PubMed

Shen, Chih-Chiang; Weng, Meng-Yu; Sheu, Jinn-Kong; Yao, Yi-Ting; Sun, Chi-Kuang

2017-11-02

Chemical reactions at a solid-liquid interface are of fundamental importance. Interfacial chemical reactions occur not only at the very interface but also in the subsurface area, while existing monitoring techniques either provide limited spatial resolution or are applicable only for the outmost atomic layer. Here, with the aid of the time-domain analysis with femtosecond acoustics, we demonstrate a subatomic-level-resolution technique to longitudinally monitor chemical reactions at solid-water interfaces, capable of in situ monitoring even the subsurface area under atmospheric conditions. Our work was proven by monitoring the already-known anode oxidation process occurring during photoelectrochemical water splitting. Furthermore, whenever the oxide layer thickness equals an integer  number of the effective atomic layer thickness, the measured acoustic echo will show higher signal-to-noise ratios with reduced speckle noise, indicating the quantum-like behavior of this coherent-phonon-based technique.

Evaluation of Chemical Preparation on Insect Wing Shape for Geometric Morphometrics

PubMed Central

Lorenz, Camila; Suesdek, Lincoln

2013-01-01

Geometric morphometrics is an approach that has been increasingly applied in studies with insects. A limiting factor of this technique is that some mosquitoes have wings with dark spots or many scales, which jeopardizes the visualization of landmarks for morphometric analysis. Recently, in some studies, chemically treatment (staining) of the wings was used to improve the viewing of landmarks. In this study, we evaluated whether this method causes deformation of the wing veins and tested whether it facilitates the visualization of the most problematic landmarks. In addition, we tested whether mechanical removal of the scales was sufficient for this purpose. The results showed that the physical and chemical treatments are equally effective in improving visualization of the landmarks. The chemical method did not cause deformation of the wing. Thus, some of these treatments should be performed before beginning geometric morphometric analysis to avoid erroneous landmark digitizing. PMID:24019438

The converse approach to NMR chemical shifts from first-principles: application to finite and infinite aromatic compounds

NASA Astrophysics Data System (ADS)

Thonhauser, T.; Ceresoli, D.; Marzari, N.

2009-03-01

We present first-principles, density-functional theory calculations of the NMR chemical shifts for polycyclic aromatic hydrocarbons, starting with benzene and increasing sizes up to the one- and two-dimensional infinite limits of graphene ribbons and sheets. Our calculations are performed using a combination of the recently developed theory of orbital magnetization in solids, and a novel approach to NMR calculations where chemical shifts are obtained from the derivative of the orbital magnetization with respect to a microscopic, localized magnetic dipole. Using these methods we study on equal footing the ^1H and ^13C shifts in benzene, pyrene, coronene, in naphthalene, anthracene, naphthacene, and pentacene, and finally in graphene, graphite, and an infinite graphene ribbon. Our results show very good agreement with experiments and allow us to characterize the trends for the chemical shifts as a function of system size.

Gaining Equalization Leverage by Diverting Property Tax Revenues to the State Basic Aid Fund.

ERIC Educational Resources Information Center

Gensemer, Bruce L.

Under Ohio's existing educational finance plan, the power of school districts to purchase the educational resources commensurate with each district's educational needs is far from equal. Consideration of four specific potential reforms, separately and in combination, indicates that greater equity can be obtained. If Ohio is to avoid substantial…

Shaping a Gender Equality Policy in Higher Education: Which Human Capabilities Matter?

ERIC Educational Resources Information Center

Loots, Sonja; Walker, Melanie

2015-01-01

South African institutions still confront gendered inequalities, irrespective of transformative national policies, compounded by the absence of a national gender equality policy for higher education. We therefore explore the potential of the capabilities approach (CA) to inform policy formation and argue for the development of a policy for higher…

The Role of Social Context in Gifted and Talented Education.

ERIC Educational Resources Information Center

Fetterman, David

1999-01-01

The dichotomy between individualism and conformity, the myth that gifted children will make it on their own, and the fallacy of equating equal opportunity with equal potential, ability, and results has fostered a climate in which simplistic thinking, ambivalence, and neglect is prevalent. Awareness of this larger social context can allow for new…

Low concentrations of procaine and diethylaminoethanol reduce the excitability but not the action potential amplitude of hippocampal pyramidal cells.

PubMed

Butterworth, J F; Cole, L R

1990-10-01

To determine whether concentrations of diethylaminoethanol (DEAE) and procaine below those that reduce the amplitude of action potentials might alter the excitability of brain cells, a single microelectrode intracellular recording technique was used to measure firing threshold and action potential amplitude of pyramidal cells in rat hippocampal slices. At low concentrations of both DEAE (less than or equal to 5 mM) and procaine (less than or equal to 0.5 mM), firing threshold was significantly increased (P less than 0.01), whereas action potential spike amplitude was minimally altered. At higher concentrations, both drugs significantly decreased action potential spike amplitude (P less than 0.025) as well as increased firing threshold (P less than 0.001). Diethylaminoethanol tended to increase threshold relatively more than procaine, when drug concentrations that similarly reduced action potential amplitude were compared. All actions of DEAE and procaine were reversible. Inhibition of action potentials by DEAE and procaine was clearly concentration-dependent (P less than or equal to 0.015). Diethylaminoethanol effects on threshold were marginally concentration-dependent (P = 0.08); procaine did not demonstrate clear concentration-dependent effects (P = 0.33) over the concentrations tested in this study. These similar actions of procaine and DEAE on brain cells suggest a mechanism by which intravenous local anesthetics may contribute to the general anesthetic state. Moreover, it appears possible that procaine metabolism and DEAE accumulation may underlie the prolonged effects sometimes seen after intravenous procaine administration.

Effects of spoil texture on growth of K-31 tall fescue

Treesearch

David H. Van Lear

1971-01-01

Growth of K-31 tall fescue (Festuca arundinacea) was significantly affected by the particle-size distribution, or texture, of four spoils from eastern Kentucky. Growth on spoils having no toxic chemical properties generally was greatest where texture consisted of about equal quantities of soil-size material and a coarser fraction (2 mm. to 6.4 mm.),...

Expansion Work without the External Pressure and Thermodynamics in Terms of Quasistatic Irreversible Processes

ERIC Educational Resources Information Center

Schmidt-Rohr, Klaus

2014-01-01

We demonstrate that the formula for irreversible expansion work in most chemical thermodynamics textbooks does not apply during the expansion process. Instead of the "external pressure" P[subscript ext], the pressure P[subscript sys,mb] on the piston or other moving boundary (hence the subscript mb), which is nearly equal to the system…

Semiclassical description of hyperfine interaction in calculating chemically induced dynamic nuclear polarization in weak magnetic fields

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

Purtov, P.A.; Salikhov, K.M.

1987-09-01

Semiclassical HFI description is applicable to calculating the integral CIDNP effect in weak fields. The HFI has been calculated for radicals with sufficiently numerous magnetically equivalent nuclei (n greater than or equal to 5) in satisfactory agreement with CIDNP calculations based on quantum-mechanical description of radical-pair spin dynamics.

SU-F-T-345: Quasi-Dead Beams: Clinical Relevance and Implications for Automatic Planning

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

Price, R; Veltchev, I; Lin, T

Purpose: Beam direction selection for fixed-beam IMRT planning is typically a manual process. Severe dose-volume limits on critical structures in the thorax often result in atypical selection of beam directions as compared to other body sites. This work demonstrates the potential consequences as well as clinical relevance. Methods: 21 thoracic cases treated with 5–7 beam directions, 6 cases including non-coplanar arrangements, with fractional doses of 150–411cGy were analyzed. Endpoints included per-beam modulation scaling factor (MSF), variation from equal weighting, and delivery QA passing rate. Results: During analysis of patient-specific delivery QA a sub-standard passing rate was found for a singlemore » 5-field plan (90.48% of pixels evaluated passing 3% dose, 3mm DTA). During investigation it was found that a single beam demonstrated a MSF of 34.7 and contributed only 2.7% to the mean dose of the target. In addition, the variation from equal weighting for this beam was 17.3% absolute resulting in another beam with a MSF of 4.6 contributing 41.9% to the mean dose to the target; a variation of 21.9% from equal weighting. The average MSF for the remaining 20 cases was 4.0 (SD 1.8) with an average absolute deviation of 2.8% from equal weighting (SD 3.1%). Conclusion: Optimization in commercial treatment planning systems typically results in relatively equally weighted beams. Extreme variation from this can result in excessively high MSFs (very small segments) and potential decreases in agreement between planned and delivered dose distributions. In addition, the resultant beam may contribute minimal dose to the target (quasi-dead beam); a byproduct being increased treatment time and associated localization uncertainties. Potential ramifications exist for automatic planning algorithms should they allow for user-defined beam directions. Additionally, these quasi-dead beams may be embedded in the libraries for model-based systems potentially resulting in inefficient and less accurate deliveries.« less

Extended Horizon Liftings for Periodic Gain Adjustments in Control Systems, and for Equalization of Communication Channels

NASA Technical Reports Server (NTRS)

Bayard, David S. (Inventor)

1996-01-01

Periodic gain adjustment in plants of irreducible order, n, or for equalization of communications channels is effected in such a way that the plant (system) appears to be minimum phase by choosing a horizon time N greater then n of liftings in periodic input and output windows Pu and Py, respectively, where N is an integer chosen to define the extent (length) of each of the windows Pu and Py, and n is the order of an irreducible input/output plant. The plant may be an electrical, mechanical or chemical system, in which case output tracking (OT) is carried out for feedback control or a communication channel, in which case input tracking (IT) is carried out. Conditions for OT are distinct from IT in terms of zero annihilation, namely for OT and of IT, where the OT conditions are intended for gain adjustments in the control system, and IT conditions are intended for equalization for communication channels.

Potential primary and secondary hazards of avicides

USGS Publications Warehouse

Schafer, E.W.; Clark, Dell O.

1984-01-01

There are six chemicals or groups of chemicals that are currently registered as avicides that can be used in some or all of the U.S. Most of these chemicals, because of their diverse chemical composition and innate toxicological effects, present somewhat different primary and secondary hazards to avian and mammalian predators and scavengers. Of the chemicals reviewed, all appear to present some degree of primary hazard to non-target birds and mammals; however, PA-14, the Starlicide family of chemicals and fenthion appear to be the least hazardous when used according to use directions. 4-Aminopyridine, endrin and strychnine, because of their high acute toxicity and lack of selectivity, must be considered potentially more hazardous. With respect to secondary hazards, the ranking of chemicals changes considerably and only PA-14 appears to present a negligible hazard. The Starlicide family of chemicals presents negligible hazards to most animal species under currently registered uses, but may be potentially hazardous to cats and owls under specific use conditions. Two chemicals, 4-aminopyridine and strychnine, are potentially more hazardous to predatory and scavenger animals due to their highly toxic nature and rapid lethal effects in target species, leaving unassimilated chemical in the gastrointestinal tract. The remaining chemicals, endrin and fenthion, have been shown to possess the potential for more significant secondary poisoning; however, because of restrictive uses, most of the potential hazards have been avoided in operational use.

Community understandings of and responses to gender equality and empowerment in Rakai, Uganda.

PubMed

Mullinax, Margo; Higgins, Jenny; Wagman, Jennifer; Nakyanjo, Neema; Kigozi, Godfrey; Serwadda, David; Wawer, Maria; Gray, Ronald; Nalugoda, Fred

2013-01-01

Women's rights and gender empowerment programmes are now part of the international agenda for improving global public health, the benefits of which are well documented. However, the public health community has, yet, to address how people define and understand gender equality and how they enact the process of empowerment in their lives. This study uses safe homes and respect for everyone (SHARE), an anti-violence intervention in rural Rakai, Uganda, as a case study to investigate perceptions of gender equality. Investigators analysed 12 focus groups of adult women and men to explore how macro-level concepts of gender equality are being processed on an interpersonal level and the effects on health outcomes. Respondents generally agreed that women lack basic rights. However, they also expressed widespread disagreement about the meanings of gender equality, and reported difficulties integrating the concepts of gender equality into their interpersonal relationships. Community members reported that equality, with the resulting shift in gender norms, could expose women to adverse consequences such as violence, infidelity and abandonment with increased sexual health risks, and potential adverse effects on education. Efforts to increase women's rights must occur in conjunction with community-based work on understandings of gender equality.

Chemical properties which control selectivity and efficacy of aromatic N-oxide bioreductive drugs.

PubMed Central

Wardman, P.; Priyadarsini, K. I.; Dennis, M. F.; Everett, S. A.; Naylor, M. A.; Patel, K. B.; Stratford, I. J.; Stratford, M. R.; Tracy, M.

1996-01-01

Pulse radiolysis was used to generate radicals from one electron reduction of 1,2,4-benzotriazine-1,4-dioxides (derivatives of tirapazamine), and of imidazo [1,2-a]quinoxaline-4-oxides (analogues of RB90740), which have selective toxicity towards hypoxic cells. Radicals from the mono N-oxides (from the latter compounds) react with oxygen approximately 10-40 times faster than does the tirapazamine radical. Radicals from the tirapazamine analogues studied react with oxygen up to approximately 10 times slower than tirapazamine radicals. The quinoxaline N-oxide radicals are involved in prototropic equilibria with pK(a) values (5.5 to 7.4) spanning that reported for tirapazamine (6.0). Generation of radicals radiolytically in the presence of H donors (formate, 2-propanol, deoxyribose) indicate a chain reaction ascribed to H abstraction by the drug radical. The protonated drug radical is much more reactive than the radical anion (H abstraction rate constant approximately equal to 10(2) - 10(3) dm3 mol-1 s-1). Chain termination is ascribed to drug radical-radical reactions, i.e. radical stability in anoxia, with rate constants 2k approximately equal to 1 x 10(7) to 2 x 10(8) dm3 mol-1 s-1 at pH approximately 7.4. Estimates of the reduction potentials of the drug-radical couples in water at pH 7 for two of the mono-N-oxides were in the range-0.7 to 0.8 V vs NHE at pH 7. PMID:8763850

Why droplet dimension can be larger than, equal to, or smaller than the nanowire dimension

NASA Astrophysics Data System (ADS)

Mohammad, S. Noor

2009-11-01

Droplets play central roles in the nanowire (NW) growth by vapor phase mechanisms. These mechanisms include vapor-liquid-solid (VLS), vapor-solid-solid or vapor-solid (VSS), vapor-quasisolid-solid or vapor-quasiliquid-solid (VQS), oxide-assisted growth (OAG), and self-catalytic growth (SCG) mechanisms. Fundamentals of the shape, size, characteristics, and dynamics of droplets and the impacts of them on the NW growth, have been studied. The influence of growth techniques, growth parameters (e.g., growth temperature, partial pressure, gas flow rates, etc.), thermodynamic conditions, surface and interface energy, molar volume, chemical potentials, etc. have been considered on the shapes and sizes of droplets. A model has been presented to explain why droplets can be larger than, equal to, or smaller than the associated NWs. Various growth techniques have been analyzed to understand defects created in NWs. Photoluminescence characteristics have been presented to quantify the roles of droplets in the creation of NW defects. The study highlights the importance of the purity of the droplet material. It attests to the superiority of the SCG mechanism, and clarifies the differences between the VSS, VQS, VLS, and SCG mechanisms. It explains why droplets produced by some mechanisms are visible but droplets produced by some other mechanisms are not visible. It elucidates the formation mechanisms of very large and very small droplets, and discusses the ground rules for droplets creating necked NWs. It puts forth reasons to demonstrate that very large droplets may not behave as droplets.

Comparison of electro and chemical cautery in the treatment of anterior epistaxis.

PubMed

Toner, J G; Walby, A P

1990-08-01

In the ENT Department of the Royal Victoria Hospital, Belfast, the impression (supported only by anecdotes) was that electro-cautery was superior to chemical cautery in the treatment of simple anterior epistaxis. Since no evaluation of the relative merits of electro and chemical cautery has been reported, a prospective randomized study was conducted to assess the effectiveness of electro-cautery and cautery with silver nitrate. The results of the study showed that there was no statistically significant difference between the two methods in either controlling the epistaxis or in the incidence of complications. It is concluded that since cautery with a silver nitrate tipped applicator is simpler, and of equal effectiveness, it would appear to be the treatment of choice for simple anterior epistaxis.

Predicting the sensitivity of populations from individual exposure to chemicals: the role of ecological interactions.

PubMed

Gabsi, Faten; Schäffer, Andreas; Preuss, Thomas G

2014-07-01

Population responses to chemical stress exposure are influenced by nonchemical, environmental processes such as species interactions. A realistic quantification of chemical toxicity to populations calls for the use of methodologies that integrate these multiple stress effects. The authors used an individual-based model for Daphnia magna as a virtual laboratory to determine the influence of ecological interactions on population sensitivity to chemicals with different modes of action on individuals. In the model, hypothetical chemical toxicity targeted different vital individual-level processes: reproduction, survival, feeding rate, or somatic growth rate. As for species interactions, predatory and competition effects on daphnid populations were implemented following a worst-case approach. The population abundance was simulated at different food levels and exposure scenarios, assuming exposure to chemical stress solely or in combination with either competition or predation. The chemical always targeted one vital endpoint. Equal toxicity-inhibition levels differently affected the population abundance with and without species interactions. In addition, population responses to chemicals were highly sensitive to the environmental stressor (predator or competitor) and to the food level. Results show that population resilience cannot be attributed to chemical stress only. Accounting for the relevant ecological interactions would reduce uncertainties when extrapolating effects of chemicals from individuals to the population level. Validated population models should be used for a more realistic risk assessment of chemicals. © 2014 SETAC.

Phase-driven collapse of the Cooper condensate in a nanosized superconductor

NASA Astrophysics Data System (ADS)

Ronzani, Alberto; D'Ambrosio, Sophie; Virtanen, Pauli; Giazotto, Francesco; Altimiras, Carles

2017-12-01

Superconductivity can be understood in terms of a phase transition from an uncorrelated electron gas to a condensate of Cooper pairs in which the relative phases of the constituent electrons are coherent over macroscopic length scales. The degree of correlation is quantified by a complex-valued order parameter, whose amplitude is proportional to the strength of the pairing potential in the condensate. Supercurrent-carrying states are associated with nonzero values of the spatial gradient of the phase. The pairing potential and several physical observables of the Cooper condensate can be manipulated by means of temperature, current bias, dishomogeneities in the chemical composition, or application of a magnetic field. Here we show evidence of complete suppression of the energy gap in the local density of quasiparticle states (DOS) of a superconducting nanowire upon establishing a phase difference equal to π over a length scale comparable to the superconducting coherence length. These observations are consistent with a complete collapse of the pairing potential in the center of the wire, in accordance with theoretical modeling based on the quasiclassical theory of superconductivity in diffusive systems. Our spectroscopic data, fully exploring the phase-biased states of the condensate, highlight the profound effect that extreme phase gradients exert on the amplitude of the pairing potential. Moreover, the sharp magnetic response (up to 27 mV/Φ0) observed near the onset of the superconducting gap collapse regime is exploited to realize magnetic flux detectors with noise-equivalent resolution as low as 260 n Φ0/√{Hz} .

Pediatric susceptibility to 18 industrial chemicals: a comparative analysis of newborn with young animals.

PubMed

Hasegawa, R; Hirata-Koizumi, M; Dourson, M; Parker, A; Hirose, A; Nakai, S; Kamata, E; Ema, M

2007-04-01

We comprehensively re-analyzed the toxicity data for 18 industrial chemicals from repeated oral exposures in newborn and young rats, which were previously published. Two new toxicity endpoints specific to this comparative analysis were identified, the first, the presumed no observed adverse effect level (pNOAEL) was estimated based on results of both main and dose-finding studies, and the second, the presumed unequivocally toxic level (pUETL) was defined as a clear toxic dose giving similar severity in both newborn and young rats. Based on the analyses of both pNOAEL and pUETL ratios between the different ages, newborn rats demonstrated greater susceptibility (at most 8-fold) to nearly two thirds of these 18 chemicals (mostly phenolic substances), and less or nearly equal sensitivity to the other chemicals. Exceptionally one chemical only showed toxicity in newborn rats. In addition, Benchmark Dose Lower Bound (BMDL) estimates were calculated as an alternative endpoint. Most BMDLs were comparable to their corresponding pNOAELs and the overall correlation coefficient was 0.904. We discussed how our results can be incorporated into chemical risk assessment approaches to protect pediatric health from direct oral exposure to chemicals.

Home-Schools and Interscholastic Sports: Denying Participation Violates United States Constitutional Due Process and Equal Protection Rights. Chalk Talk.

ERIC Educational Resources Information Center

Webb, Derwin L.

1997-01-01

Participation in sports, in some instances, is considered a right which grants students the opportunity to be involved in extracurricular activities. Discusses the potential violation of home-schooled students' constitutional due process and equal protection rights and the pertinent laws regarding students and their ability to participate in…

Uniform pressures in gas fields (in Spanish)

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

Bravo, G.

1966-08-01

Throughout the huge Reynosa Field, petroleos Mexicanos (Pemex) is equalizing gas-well pressures to reduce the expense of gas-compressing equipment. This solution was proposed by the Department of Gas and Gasoline. Tests were taken on 4 specially selected wells. The results show production to be much less than the potential; by equalizing pressure, production is increased at less cost.

12 CFR 7.1017 - National bank as guarantor or surety on indemnity bond.

Code of Federal Regulations, 2010 CFR

2010-01-01

... liabilities of its Edge corporations and Agreement corporations and of its corporate instrumentalities in... has a market value, at the close of each business day, equal to the bank's total potential liability... Federal Reserve Bank; or (iii) That has a market value, at the close of each business day, equal to 110...

Equally parsimonious pathways through an RNA sequence space are not equally likely

NASA Technical Reports Server (NTRS)

Lee, Y. H.; DSouza, L. M.; Fox, G. E.

1997-01-01

An experimental system for determining the potential ability of sequences resembling 5S ribosomal RNA (rRNA) to perform as functional 5S rRNAs in vivo in the Escherichia coli cellular environment was devised previously. Presumably, the only 5S rRNA sequences that would have been fixed by ancestral populations are ones that were functionally valid, and hence the actual historical paths taken through RNA sequence space during 5S rRNA evolution would have most likely utilized valid sequences. Herein, we examine the potential validity of all sequence intermediates along alternative equally parsimonious trajectories through RNA sequence space which connect two pairs of sequences that had previously been shown to behave as valid 5S rRNAs in E. coli. The first trajectory requires a total of four changes. The 14 sequence intermediates provide 24 apparently equally parsimonious paths by which the transition could occur. The second trajectory involves three changes, six intermediate sequences, and six potentially equally parsimonious paths. In total, only eight of the 20 sequence intermediates were found to be clearly invalid. As a consequence of the position of these invalid intermediates in the sequence space, seven of the 30 possible paths consisted of exclusively valid sequences. In several cases, the apparent validity/invalidity of the intermediate sequences could not be anticipated on the basis of current knowledge of the 5S rRNA structure. This suggests that the interdependencies in RNA sequence space may be more complex than currently appreciated. If ancestral sequences predicted by parsimony are to be regarded as actual historical sequences, then the present results would suggest that they should also satisfy a validity requirement and that, in at least limited cases, this conjecture can be tested experimentally.

Physical properties and comparative strength of a bioactive luting cement.

PubMed

Jefferies, Steven; Lööf, Jesper; Pameijer, Cornelis H; Boston, Daniel; Galbraith, Colin; Hermansson, Leif

2013-01-01

New dental cement formulations require testing to determine physical and mechanical laboratory properties. To test an experimental calcium aluminate/glass-ionomer cement, Ceramir C and B (CC and B), regarding compressive strength (CS), film thickness (FT), net setting time (ST) and Vickers hardness. An additional test to evaluate potential dimensional change/expansion properties of this cement was also conducted. CS was measured according to a slightly modified ISO 9917:2003 for the CC and B specimens. The samples were not clamped while being exposed to relative humidity of great than 90 percent at 37 degrees C for 10 minutes before being stored in phosphate-buffered saline at 37 degrees C. For the CS, four groups were tested: Group 1-CC and B; Group 2-RelyX Luting Cement; Group 3-Fuji Plus; and Group 4-RelyX Unicem. Samples from all groups were stored for 24 hours before testing. Only CCandB was tested for ST and FT according to ISO 9917:2003. The FT was tested 2 minutes after mixing. Vickers hardness was evaluated using the CSM Microhardness Indentation Tester using zinc phosphate cement as a comparison material. Expansion testing included evaluating potential cracks in feldspathic porcelain jacket crowns (PJCs). The mean and standard deviation after 24 hours were expressed in MPa: Group 1 equals 160 plus or equal to 27; Group 2 equals 96 plus or equal to 10; Group 3 equals 138 plus or equal to 15; Group 4 equals 157 plus or equal to 10. A single-factor ANOVA demonstrated statistically significant differences between the groups (P less than 0.001). Pair-wise statistical comparison demonstrated a statistically significant difference between Groups 1 and 2. No statistically significant differences were found between other groups. The FT was 16.8 plus or equal to 0.9 and the ST was 4.8 plus or equal to 0.1 min. Vickers hardness for Ceramir C and B was 68.3 plus or equal to 17.2 and was statistically significantly higher (P less than 0.05) than Fleck's Zinc Phosphate cement at Vickers hardness of 51.4 plus or equal to 10. There was no evidence of cracks due to radial expansion in PJCs by the Ceramir C and B cement. All luting cements tested demonstrated compressive strengths well in excess of the ISO requirement for water-based cements of no less than 50 MPa. Ceramir C and B showed significantly higher CS than RelyX Luting Cement after 24 hours, but was not significantly higher than either Fuji Plus or RelyX Unicem. The ST and FT values of CC and B conform to and are within the boundaries of the requirements of the standard. Surface hardness was statistically higher than and comparable to zinc phosphate cement. There was no evidence of potentially clinically significant and deleterious expansion behavior by this cement. All cements tested demonstrated acceptable strength properties. Within the limits of this study, Ceramir C and B is deemed to possess physical properties suitable for a dental luting cement.

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

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

Thallmair, Sebastian; Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians-Universität München, D-80538 München; Roos, Matthias K.

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstratedmore » for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.« less

Insulin-like plant proteins as potential innovative drugs to treat diabetes-The Moringa oleifera case study.

PubMed

Paula, P C; Oliveira, J T A; Sousa, D O B; Alves, B G T; Carvalho, A F U; Franco, O L; Vasconcelos, I M

2017-10-25

Various plant species have long been used in traditional medicine worldwide to treat diabetes. Among the plant-based compounds with hypoglycemic properties, studies on insulin-like proteins isolated from leaves, fruits and seeds are rarely reported in the relevant literature. Our research group has been investigating the presence of insulin-like proteins in Moringa oleifera, a plant species native to India, and we have obtained a leaf protein isolate and semi-purified derived fractions, as well as a seed coat protein fraction (Mo-SC), with hypoglycemic activity in chemically induced diabetic mice that have increased tolerance to orally administered glucose. Equally importantly, Mo-SC possesses insulin-like antigenic epitopes. In this context, the present review aims to highlight that prospection of insulin-like proteins in plants is of the utmost importance both for finding new drugs for the treatment of diabetes and for shedding light on the mechanisms involved in diabetes. Copyright © 2016 Elsevier B.V. All rights reserved.

Modulating inhibitors of transthyretin fibrillogenesis via sulfation: polychlorinated biphenyl sulfates as models.

PubMed

Grimm, Fabian A; Lehmler, Hans-Joachim; He, Xianran; Robertson, Larry W; Duffel, Michael W

2015-02-25

Small molecules that bind with high affinity to thyroxine (T4) binding sites on transthyretin (TTR) kinetically stabilize the protein's tetrameric structure, thereby efficiently decreasing the rate of tetramer dissociation in TTR related amyloidoses. Current research efforts aim to optimize the amyloid inhibiting properties of known inhibitors, such as derivatives of biphenyls, dibenzofurans and benzooxazoles, by chemical modification. In order to test the hypothesis that sulfate group substituents can improve the efficiencies of such inhibitors, we evaluated the potential of six polychlorinated biphenyl sulfates to inhibit TTR amyloid fibril formation in vitro. In addition, we determined their binding orientations and molecular interactions within the T4 binding site by molecular docking simulations. Utilizing this combined experimental and computational approach, we demonstrated that sulfation significantly improves the amyloid inhibiting properties as compared to both parent and hydroxylated PCBs. Importantly, several PCB sulfates were of equal or higher potency than some of the most effective previously described inhibitors. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Modulating Inhibitors of Transthyretin Fibrillogenesis via Sulfation: Polychlorinated Biphenyl Sulfates as Models1

PubMed Central

Grimm, Fabian A.; Lehmler, Hans-Joachim; He, Xianran; Robertson, Larry W.; Duffel, Michael W.

2015-01-01

Small molecules that bind with high affinity to thyroxine (T4) binding sites on transthyretin (TTR) kinetically stabilize the protein’s tetrameric structure, thereby efficiently decreasing the rate of tetramer dissociation in TTR related amyloidoses. Current research efforts aim to optimize the amyloid inhibiting properties of known inhibitors, such as derivatives of biphenyls, dibenzofurans and benzooxazoles, by chemical modification. In order to test the hypothesis that sulfate group substituents can improve the efficiencies of such inhibitors, we evaluated the potential of six polychlorinated biphenyl sulfates to inhibit TTR amyloid fibril formation in vitro. In addition, we determined their binding orientations and molecular interactions within the T4 binding site by molecular docking simulations. Utilizing this combined experimental and computational approach, we demonstrated that sulfation significantly improves the amyloid inhibiting properties as compared to both parent and hydroxylated PCBs. Importantly, several PCB sulfates were of equal or higher potency than some of the most effective previously described inhibitors. PMID:25595224

Solubility prediction of naphthalene in carbon dioxide from crystal microstructure

NASA Astrophysics Data System (ADS)

Sang, Jiarong; Jin, Junsu; Mi, Jianguo

2018-03-01

Crystals dissolved in solvents are ubiquitous in both natural and artificial systems. Due to the complicated structures and asymmetric interactions between the crystal and solvent, it is difficult to interpret the dissolution mechanism and predict solubility using traditional theories and models. Here we use the classical density functional theory (DFT) to describe the crystal dissolution behavior. As an example, naphthalene dissolved in carbon dioxide (CO2) is considered within the DFT framework. The unit cell dimensions and microstructure of crystalline naphthalene are determined by minimizing the free-energy of the crystal. According to the microstructure, the solubilities of naphthalene in CO2 are predicted based on the equality of naphthalene's chemical potential in crystal and solution phases, and the interfacial structures and free-energies between different crystal planes and solution are determined to investigate the dissolution mechanism at the molecular level. The theoretical predictions are in general agreement with the available experimental data, implying that the present model is quantitatively reliable in describing crystal dissolution.

Matter wave coupling of spatially separated and unequally pumped polariton condensates

NASA Astrophysics Data System (ADS)

Kalinin, Kirill P.; Lagoudakis, Pavlos G.; Berloff, Natalia G.

2018-03-01

Spatial quantum coherence between two separated driven-dissipative polariton condensates created nonresonantly and with a different occupation is studied. We identify the regions where the condensates remain coherent with the phase difference continuously changing with the pumping imbalance and the regions where each condensate acquires its own chemical potential with phase differences exhibiting time-dependent oscillations. We show that in the mutual coherence limit the coupling consists of two competing contributions: a symmetric Heisenberg exchange and the Dzyloshinskii-Moriya asymmetric interactions that enable a continuous tuning of the phase relation across the dyad and derive analytic expressions for these types of interactions. The introduction of nonequal pumping increases the complexity of the type of problems that can be solved by polariton condensates arranged in a graph configuration. If equally pumped polaritons condensates arrange their phases to solve the constrained quadratic minimisation problem with a real symmetric matrix, the nonequally pumped condensates solve that problem for a general Hermitian matrix.

Applicability of agricultural waste and by-products for adsorptive removal of heavy metals from wastewater.

PubMed

Nguyen, T A H; Ngo, H H; Guo, W S; Zhang, J; Liang, S; Yue, Q Y; Li, Q; Nguyen, T V

2013-11-01

This critical review discusses the potential use of agricultural waste based biosorbents (AWBs) for sequestering heavy metals in terms of their adsorption capacities, binding mechanisms, operating factors and pretreatment methods. The literature survey indicates that AWBs have shown equal or even greater adsorption capacities compared to conventional adsorbents. Thanks to modern molecular biotechnologies, the roles of functional groups in biosorption process are better understood. Of process factors, pH appears to be the most influential. In most cases, chemical pretreatments bring about an obvious improvement in metal uptake capacity. However, there are still several gaps, which require further investigation, such as (i) searching for novel, multi-function AWBs, (ii) developing cost-effective modification methods and (iii) assessing AWBs under multi-metal and real wastewater systems. Once these challenges are settled, the replacement of traditional adsorbents by AWBs in decontaminating heavy metals from wastewater can be expected in the future. Copyright © 2013 Elsevier Ltd. All rights reserved.

Biosurfactants in cosmetic formulations: trends and challenges.

PubMed

Vecino, X; Cruz, J M; Moldes, A B; Rodrigues, L R

2017-11-01

Cosmetic products play an essential role in everyone's life. People everyday use a large variety of cosmetic products such as soap, shampoo, toothpaste, deodorant, skin care, perfume, make-up, among others. The cosmetic industry encompasses several environmental, social and economic impacts that are being addressed through the search for more efficient manufacturing techniques, the reduction of waste and emissions and the promotion of personal hygiene, contributing to an improvement of public health and at the same time providing employment opportunities. The current trend among consumers is the pursuit for natural ingredients in cosmetic products, as many of these products exhibit equal, better or additional benefits in comparison with the chemical-based products. In this sense, biosurfactants are natural compounds with great potential in the formulation of cosmetic products given by their biodegradability and impact in health. Indeed, many of these biosurfactants could exhibit a "prebiotic" character. This review covers the current state-of-the-art of biosurfactant research for cosmetic purposes and further discusses the future challenges for cosmetic applications.

Quantum transport under ac drive from the leads: A Redfield quantum master equation approach

NASA Astrophysics Data System (ADS)

Purkayastha, Archak; Dubi, Yonatan

2017-08-01

Evaluating the time-dependent dynamics of driven open quantum systems is relevant for a theoretical description of many systems, including molecular junctions, quantum dots, cavity-QED experiments, cold atoms experiments, and more. Here, we formulate a rigorous microscopic theory of an out-of-equilibrium open quantum system of noninteracting particles on a lattice weakly coupled bilinearly to multiple baths and driven by periodically varying thermodynamic parameters like temperature and chemical potential of the bath. The particles can be either bosonic or fermionic and the lattice can be of any dimension and geometry. Based on the Redfield quantum master equation under Born-Markov approximation, we derive a linear differential equation for an equal time two point correlation matrix, sometimes also called a single-particle density matrix, from which various physical observables, for example, current, can be calculated. Various interesting physical effects, such as resonance, can be directly read off from the equations. Thus, our theory is quite general and gives quite transparent and easy-to-calculate results. We validate our theory by comparing with exact numerical simulations. We apply our method to a generic open quantum system, namely, a double quantum dot coupled to leads with modulating chemical potentials. The two most important experimentally relevant insights from this are as follows: (i) Time-dependent measurements of current for symmetric oscillating voltages (with zero instantaneous voltage bias) can point to the degree of asymmetry in the system-bath coupling and (ii) under certain conditions time-dependent currents can exceed time-averaged currents by several orders of magnitude, and can therefore be detected even when the average current is below the measurement threshold.

PM 2.5 and other pollutants -- Reduction of health impacts

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

Marrack, D.

The 1990 CAA projected a need to reduce the adverse human health and environmental impacts of exposures to particulates by regulatory reduction of anthropomorphic emissions, solely on the basis of mass reductions, at point and area sources. Ozone reduction would be by reduction of total VOC's and NO{sub x} emissions. The assumptions made about ambient air pollution's biological effects were: The observed health effect was the consequence of a measured single air pollutant treated as independent entities and that their selective reduction would have a specific identifiable health impact reduction. That within the regulated classes PM-10, PM-2.5 and VOC's allmore » components have equal biological impacts. Neither of the assumptions appears to be true. If the assumptions are not true then potentially the same reductions in health impacts could be achieved by reducing the most offensive components at possibly less cost than that required for reducing them all. Ambient pollutants are a complex matrix of dynamically interacting chemical and particle species. Their interactions are going on as they are inhaled. Pollutant measurement systems measure the predominant stable components only. Small amounts of more reactive chemicals and radicals initially present in inhaled air that contacts respiratory tract lining cells and contribute to the bio-effects are lost by the time pollutant analysis is attempted. Identification of some of the specific anthropomorphic emissions components contributing to adverse health effects are known. Methods for reducing their presence in anthropomorphic processes' emissions or their effects will be considered. Their significant role in triggering cardio-pulmonary dysfunction has now been elucidated. Reductions in specific reactive VOC species is another option. The basis for potential actions and their related biological processes will be discussed.« less

Family of spherical models with special gravitational properties

NASA Astrophysics Data System (ADS)

Kondratyev, B. P.

2015-03-01

A new method for studying the structural and gravitational properties of spherical systems based on an analysis of the ratio of the potentials for their subsystems and shells has been developed. It has been proven for the first time that the gravitational virial Z( r) of the subsystem without allowance for the influence of the outer shell is equal to twice the work done to disperce the subsystem's matter to infinity. A new class of spherical models has been constructed in which: (1) the ratio of the contribution to the potential at point r from the spherical subsystem to the contribution from the outer shell does not depend on radius and is equal to a constant γ; (2) the ratio of the gravitational energy W( r) to Z( r) for the spherical subsystem does not depend on r; and (3) the models are described by a power law of the density ρ = cr - κ and potential . Expressions for the gravitational energy W( r) and virial Z( r) have been found for the subsystem. The limiting case of ρ( r) ∝ r -5/2, where the subsystem's potential at any sampling point is exactly equal to the potential from the outer shell and Z( r) is equivalent to its gravitational energy W( r), is considered in detail. The results supplement the classical potential theory. The question about the application of the models to the superdense nuclear star cluster in the center of the Milky Way is discussed.

40 CFR 63.443 - Standards for the pulping system at kraft, soda, and semi-chemical processes.

Code of Federal Regulations, 2011 CFR

2011-07-01

... furnace with a heat input capacity greater than or equal to 44 megawatts (150 million British thermal...) Each screen system; (iii) Each decker system; and (iv) Each weak liquor storage tank. (b) The owner or... concentration at the outlet of the thermal oxidizer to 20 parts per million or less by volume, corrected to 10...

Chemical control of brush in ponderosa pine forests of central Oregon.

Treesearch

Walter G. Dahms

1961-01-01

The many acres of forest land that are occupied by brush in central Oregon represent a large-scale waste of timber-growing capacity and a major economic loss to the area. Although large brushfields devoid of tree growth present the most spectacular examples of loss, less obvious but equally important brush problems are common in established timber stands. Brush...

Thermodynamic modeling of phase relations and metasomatism in shear zones

NASA Astrophysics Data System (ADS)

Goncalves, P.; Oliot, E.; Marquer, D.

2009-04-01

Ductile shear zones have been recognized for a long time as privileged sites of intense fluid-rock interactions in the crust. In most cases they induce focused changes in mineralogy and bulk chemical composition (metasomatism) which in turn may control the deformation and fluid-migration processes. Therefore understanding these processes requires in a first step to be able to model phase relations in such open system. In this contribution, emphasizes in placed on metasomatic aspects of the problem. Indeed , in many ductile shear zones reported in metagranites, deformation and fluid-rock interactions are associated with gain in MgO and losses of CaO and Na2O (K2O is also a mobile component but it can be either gained or lost). Although the mineralogical consequences of this so-called Mg-metasomatism are well-documented (replacement of K-feldspar into phengite, breakdown of plagioclase into ab + ep, crystallization of chlorite), the origin of this coupled mass-transfer is still unknown. We have performed a forward modeling of phase relationships using petrogenetic grids and pseudosections that consider variations in chemical potential (μ) of the mobile elements (MgO, CaO, Na2O). Chemical potential gradients being the driving force of mass transfer, μ-μ diagrams are the most appropriate diagrams to model open systems where fluid-rock interactions are prominent. Chemical potential diagrams are equivalent to activity diagrams but our approach differs from previous work because (1) solid solutions are taken into account (2) phase relations are modeled in a more realistic chemical system (Na2O-CaO-K2O-FeO-MgO-Al2O3-SiO2-H2O) and (3) the use of pseudosections allows to predict changes of the mineralogy (modes, composition) for the specific bulk composition studied. A particular attention is paid to the relationships between component concentrations and chemical potentials, which is not obvious in multi-component system. The studied shear zone is located in the Grimsel granodiorite (Swiss Alps). Fourteen samples have been taken along a 80 meter-wide strain gradient from the undeformed granodiorite protolith to the ultramylonitic zone. The metastable magmatic assemblage consists of oligoclase (50 vol%), quartz ( 20 vol%), K-feldspar (17 vol%), and biotite (13 %). With increasing strain, K-feldspar and oligoclase rapidly disappear to produce albite and epidote porphyroblast (up to 45 and 5 vol% respectively) with phengite in shear planes (15 vol%). In the mylonite and ultramylonite, magmatic phases have been completely recrystallized and the metamorphic albite volume decreases down to 25 vol% whereas phengite constitutes up to 30 vol% of the rock. Epidote is absent in the ultramylonite. In localized shear bands, the metamorphic assemblage consists of phengite, chlorite, biotite and quartz. Mass balance calculations show that the ultramylonite is enriched in MgO (up to 130%) while CaO and Na2O are remove (80% and 45% respectively). However, mass transfer is even stronger in the chlorite-bearing shear bands, where CaO and Na2O have been completely leached out. Chemical potential pseudosections are constructed using the bulk composition of the unaltered granodiorite, with K2O, FeO, Al2O3 and SiO2 content remaining constant. Deformation occurred under water-saturated conditions at 6 kbar and 450°C. MgO, CaO and Na2O are considered as "perfectly mobile" components and therefore their chemical potentials, which is fixed by the externally-derived fluid, control the stability of the phases. μMgO vs μCaO and μMgO vs μNa2O diagrams, show that the breakdown of a Kf-ab-ep assemblage into phengite and the subsequent crystallization of chlorite require the introduction of a fluid with a μCaO and μNa2O significantly lower than in the unaltered metamorphic assemblage (Kf-ab-ep-Kf-Bio-q). Equalizing the chemical potential gradient of CaO and Na2O, established between the fluid and the metamorphic assemblage, is achieved by the complete removal of CaO and Na2O. The most striking result is that chemical potential diagram predicts that the loss of CaO and Na2O and the crystallization of chlorite-bearing assemblage at the expense of Kf-ep-ab imply a gain of MgO to reach equilibrium: "Mg-metasomatism" is therefore controlled and induced by the metamorphic assemblage. Finally fluid-rock interactions and mass transfer result in an increase in phyllosilicates in the shear zone from 13 to 32 vol%, which should strongly enhance the strain localization process. To conclude, our approach allows to predict and to quantify the mineralogical changes induced by fluid-rock interactions in a shear zone for any bulk composition or P-T composition.

A 5-year evaluation of a smoking cessation incentive program for chemical employees.

PubMed

Olsen, G W; Lacy, S E; Sprafka, J M; Arceneaux, T G; Potts, T A; Kravat, B A; Gondek, M R; Bond, G G

1991-11-01

This 5-year study of the Dow Chemical Texas Operations 1984-1985 Smoking Cessation Incentive Program (SCIP) evaluated the smoking habits of 1,097 participants and 1,174 nonparticipants. We observed, via questionnaire and saliva cotinine data, that participants were 2.3 times more likely to be long-term (greater than or equal to 5 years) nonusers of tobacco than nonparticipants (10.2% vs 4.4%, P less than or equal to 0.01). However, smoking cessation rates for 3-4 years, 1-2 years, and less than 1 year were similar for participants who remained smokers at the conclusion of SCIP and nonparticipants. Age and the interaction between the management job category and having quit smoking for at least 30 days sometime prior to the worksite program were important predictors of smoking cessation among participants. Thirty-six percent of the participants who were considered exsmokers of 6 months duration at the conclusion of the program in 1985 remained long-term quitters 5 years later. Stress and enjoyment of smoking were the two most important reasons provided by participants for recidivism. The results of this 5-year evaluation demonstrate the heterogeneity of employee participation and success with a worksite smoking cessation program.

Chemical Potentials and Activities: An Electrochemical Introduction.

ERIC Educational Resources Information Center

Wetzel, T. L.; And Others

1986-01-01

Describes a laboratory experiment which explores the effects of adding inert salts to electrolytic cells and demonstrates the difference between concentration and chemical activity. Examines chemical potentials as the driving force of reactions. Provides five examples of cell potential and concentration change. (JM)

A cure-rate model for the Shuttle filament-wound case

NASA Technical Reports Server (NTRS)

Cagliostro, D. E.; Islas, A.; Hsu, Ming-Ta

1987-01-01

An epoxy and carbon fiber composite has been used to produce a light-weight rocket case for the Space Shuttle. A kinetic model is developed which can predict the extent of epoxy conversion during the winding and curing of the case. The model accounts for both chemical and physical kinetics. In the model, chemical kinetics occur exclusively up to the time the transition temperature equals the reaction temperature. At this point the resin begins to solidify and the rate of this process limits the rate of epoxy conversion. A comparison of predicted and actual epoxy conversion is presented for isothermal and temperature programmed cure schedules.

Enzyme action in the regulation of plant hormone responses.

PubMed

Westfall, Corey S; Muehler, Ashley M; Jez, Joseph M

2013-07-05

Plants synthesize a chemically diverse range of hormones that regulate growth, development, and responses to environmental stresses. The major classes of plant hormones are specialized metabolites with exquisitely tailored perception and signaling systems, but equally important are the enzymes that control the dose and exposure to the bioactive forms of these molecules. Here, we review new insights into the role of enzyme families, including the SABATH methyltransferases, the methylesterases, the GH3 acyl acid-amido synthetases, and the hormone peptidyl hydrolases, in controlling the biosynthesis and modifications of plant hormones and how these enzymes contribute to the network of chemical signals responsible for plant growth, development, and environmental adaptation.

The New Element Berkelium (Atomic Number 97)

DOE R&D Accomplishments Database

Seaborg, G. T.; Thompson, S. G.; Ghiorso, A.

1950-04-26

An isotope of the element with atomic number 97 has been discovered as a product of the helium-ion bombardment of americium. The name berkelium, symbol Bk, is proposed for element 97. The chemical separation of element 97 from the target material and other reaction products was made by combinations of precipitation and ion exchange adsorption methods making use of its anticipated (III) and (IV) oxidation states and its position as a member of the actinide transition series. The distinctive chemical properties made use of in its separation and the equally distinctive decay properties of the particular isotope constitute the principal evidence for the new element.

Flat space (higher spin) gravity with chemical potentials

NASA Astrophysics Data System (ADS)

Gary, Michael; Grumiller, Daniel; Riegler, Max; Rosseel, Jan

2015-01-01

We introduce flat space spin-3 gravity in the presence of chemical potentials and discuss some applications to flat space cosmology solutions, their entropy, free energy and flat space orbifold singularity resolution. Our results include flat space Einstein gravity with chemical potentials as special case. We discover novel types of phase transitions between flat space cosmologies with spin-3 hair and show that the branch that continuously connects to spin-2 gravity becomes thermodynamically unstable for sufficiently large temperature or spin-3 chemical potential.

An Environmental Sentinel Biomonitor System for Drinking Water Protection

DTIC Science & Technology

2008-12-01

threat chemicals. Potential interferences include chemicals commonly used for drinking water disinfection (chlorine and chloramine ), byproducts of...range. Of the potential interferences tested, the ECIS test was affected only by the disinfectants chlorine and chloramine ; chlorine is typically...Industrial and Potential Interfering Chemicals Used to Evaluate ESB System Toxicity Sensors TICs Potential Interferences Acrylonitrile Chloramine

The role of bacillus-based biological control agents in integrated pest management systems: plant diseases.

PubMed

Jacobsen, B J; Zidack, N K; Larson, B J

2004-11-01

ABSTRACT Bacillus-based biological control agents (BCAs) have great potential in integrated pest management (IPM) systems; however, relatively little work has been published on integration with other IPM management tools. Unfortunately, most research has focused on BCAs as alternatives to synthetic chemical fungicides or bactericides and not as part of an integrated management system. IPM has had many definitions and this review will use the national coalition for IPM definition: "A sustainable approach to managing pests by combining biological, cultural, physical and chemical tools in a way that minimizes economic, health and environmental risks." This review will examine the integrated use of Bacillus-based BCAs with disease management tools, including resistant cultivars, fungicides or bactericides, or other BCAs. This integration is important because the consistency and degree of disease control by Bacillus-based BCAs is rarely equal to the control afforded by the best fungicides or bactericides. In theory, integration of several tools brings stability to disease management programs. Integration of BCAs with other disease management tools often provides broader crop adaptation and both more efficacious and consistent levels of disease control. This review will also discuss the use of Bacillus-based BCAs in fungicide resistance management. Work with Bacillus thuringiensis and insect pest management is the exception to the relative paucity of reports but will not be the focus of this review.

HIVprotI: an integrated web based platform for prediction and design of HIV proteins inhibitors.

PubMed

Qureshi, Abid; Rajput, Akanksha; Kaur, Gazaldeep; Kumar, Manoj

2018-03-09

A number of anti-retroviral drugs are being used for treating Human Immunodeficiency Virus (HIV) infection. Due to emergence of drug resistant strains, there is a constant quest to discover more effective anti-HIV compounds. In this endeavor, computational tools have proven useful in accelerating drug discovery. Although methods were published to design a class of compounds against a specific HIV protein, but an integrated web server for the same is lacking. Therefore, we have developed support vector machine based regression models using experimentally validated data from ChEMBL repository. Quantitative structure activity relationship based features were selected for predicting inhibition activity of a compound against HIV proteins namely protease (PR), reverse transcriptase (RT) and integrase (IN). The models presented a maximum Pearson correlation coefficient of 0.78, 0.76, 0.74 and 0.76, 0.68, 0.72 during tenfold cross-validation on IC 50 and percent inhibition datasets of PR, RT, IN respectively. These models performed equally well on the independent datasets. Chemical space mapping, applicability domain analyses and other statistical tests further support robustness of the predictive models. Currently, we have identified a number of chemical descriptors that are imperative in predicting the compound inhibition potential. HIVprotI platform ( http://bioinfo.imtech.res.in/manojk/hivproti ) would be useful in virtual screening of inhibitors as well as designing of new molecules against the important HIV proteins for therapeutics development.

Novel Uses of In Vitro Data to Develop Quantitative Biological Activity Relationship Models for in Vivo Carcinogenicity Prediction.

PubMed

Pradeep, Prachi; Povinelli, Richard J; Merrill, Stephen J; Bozdag, Serdar; Sem, Daniel S

2015-04-01

The availability of large in vitro datasets enables better insight into the mode of action of chemicals and better identification of potential mechanism(s) of toxicity. Several studies have shown that not all in vitro assays can contribute as equal predictors of in vivo carcinogenicity for development of hybrid Quantitative Structure Activity Relationship (QSAR) models. We propose two novel approaches for the use of mechanistically relevant in vitro assay data in the identification of relevant biological descriptors and development of Quantitative Biological Activity Relationship (QBAR) models for carcinogenicity prediction. We demonstrate that in vitro assay data can be used to develop QBAR models for in vivo carcinogenicity prediction via two case studies corroborated with firm scientific rationale. The case studies demonstrate the similarities between QBAR and QSAR modeling in: (i) the selection of relevant descriptors to be used in the machine learning algorithm, and (ii) the development of a computational model that maps chemical or biological descriptors to a toxic endpoint. The results of both the case studies show: (i) improved accuracy and sensitivity which is especially desirable under regulatory requirements, and (ii) overall adherence with the OECD/REACH guidelines. Such mechanism based models can be used along with QSAR models for prediction of mechanistically complex toxic endpoints. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Solubility of NaCl in water by molecular simulation revisited.

PubMed

Aragones, J L; Sanz, E; Vega, C

2012-06-28

In this paper, the solubility of NaCl in water is evaluated by using computer simulations for three different force fields. The condition of chemical equilibrium (i.e., equal chemical potential of the salt in the solid and in the solution) is obtained at room temperature and pressure to determine the solubility of the salt. We used the same methodology that was described in our previous work [E. Sanz and C. Vega, J. Chem. Phys. 126, 014507 (2007)] although several modifications were introduced to improve the accuracy of the calculations. It is found that the predictions of the solubility are quite sensitive to the details of the force field used. Certain force fields underestimate the experimental solubility of NaCl in water by a factor of four, whereas the predictions of other force fields are within 20% of the experimental value. Direct coexistence molecular dynamic simulations were also performed to determine the solubility of the salt. Reasonable agreement was found between the solubility obtained from free energy calculations and that obtained from direct coexistence simulations. This work shows that the evaluation of the solubility of salts in water can now be performed in computer simulations. The solubility depends on the ion-ion, ion-water, and water-water interactions. For this reason, the prediction of the solubility can be quite useful in future work to develop force fields for ions in water.

Production of the natural iron chelator deferriferrichrysin from Aspergillus oryzae and evaluation as a novel food-grade antioxidant.

PubMed

Todokoro, Takehiko; Fukuda, Katsuharu; Matsumura, Kengo; Irie, Motoko; Hata, Yoji

2016-07-01

Deferriferrichrysin (Dfcy) is a siderophore found in foods fermented by Aspergillus oryzae and is a promising candidate for an antioxidant food additive because of its high binding constant toward iron. However, the Dfcy concentration is typically low in foods and cultures. We optimised culture conditions to improve Dfcy production to 2800 mg L(-1) from 22.5 mg L(-1) under typical conditions. Then, we evaluated the potential of Dfcy as a food additive by measuring its safety, stability, and antioxidant activity. Dfcy was sufficiently stable that over 90% remained after pasteurisation at 63 °C for 30 min at pH 3-11, or after sterilisation at 120 °C for 4 min at pH 4-6. Dfcy showed high antioxidant activity in an oil-in-water model, where inhibition of lipid oxidation was measured by peroxide value (PV) and thiobarbituric acid reactive substances (TBARS) assays. Dfcy decreased PV and TBARS by 83% and 75%, respectively. Antioxidant activity of Dfcy was equal to or higher than that of the synthetic chelator EDTA. Our study provides the first practical method for production of Dfcy. Dfcy can be a novel food-grade antioxidant and the first natural alternative to the synthesised iron chelator EDTA. © 2015 Society of Chemical Industry. © 2015 Society of Chemical Industry.

Working-Class High School Learners' Challenge to Change: Insights from the "Equal Education" Movement in South Africa

ERIC Educational Resources Information Center

Robins, Steven Lance; Fleisch, Brahm

2016-01-01

Hargreaves (2002) suggested that vigorous social movements have the potential to improve the quality of (and increase the equity in) public education. This paper explores the role of Equal Education, an education social movement in South Africa led by university students and secondary school learners, in the process of educational change. Drawing…

Bandwidth Study on Energy Use and Potential Energy Saving Opportunities in U.S. Chemical Manufacturing

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

Sabine Brueske, Caroline Kramer, Aaron Fisher

Energy bandwidth studies of U.S. manufacturing sectors can serve as foundational references in framing the range (or bandwidth) of potential energy savings opportunities. This bandwidth study examines energy consumption and potential energy savings opportunities in U.S. chemical manufacturing. The study relies on multiple sources to estimate the energy used in the production of 74 individual chemicals, representing 57% of sector-wide energy consumption. Energy savings opportunities for individual chemicals and for 15 subsectors of chemicals manufacturing are based on technologies currently in use or under development; these potential savings are then extrapolated to estimate sector-wide energy savings opportunity.

Acceleration of chemical weathering related to intensive agriculture: evidence from groundwater dating

NASA Astrophysics Data System (ADS)

Aquilina, Luc; Marçais, Jean; de Dreuzy, Jean-Raynald; Labasque, Thierry; Abbott, Ben; Vergnaud, Virginie; Walter, Christian; Viville, Daniel; Chabaux, François; Pinay, Gilles

2017-04-01

Agricultural pollution is a matter of political and scientific concern throughout the world. Intensive agriculture can cause nutrient contamination of groundwater and surface water. Nutrient pollution causes eutrophication in freshwater and estuarine ecosystems. A secondary effect of agricultural intensification is river acidification. Oxidation of chemical fertilizers such as ammonium (NH4+) to nitrate (NO3-) produces H+ ions that cause leaching of cations from soil and deeper material to maintain charge balance. Monitoring of various rivers in Brittany (western France) revealed that agriculture intensification has led to increased cation export starting in the 1980s. From the cation ratios, we deduced that cation increase comes approximately equally from dissolution of carbonate added to soil (liming practices) and silicate dissolution. Cation export represented about 30% of the soil cation exchange potential. If compensated by liming, it may constitute a non-negligible source to atmospheric CO2 (Aquilina et al., 2012). We further investigated the potential for silicate dissolution through the use of groundwater dating in various sites of Brittany. Coupling chemical analyses to groundwater ages in a large range of aquifers and a large range of depths (down to 110m) allowed us to reconstruct a chronicle for the last 50 yrs of the cation concentrations of groundwater. It clearly shows a contemporaneous increase in sodium and nitrate and a decrease in calcium, with the most dramatic changes occurring during the 70s and 80s. Using groundwater dating, we were also able to determine a silica production geochronometer. A tight and linear relationship between silica concentration and groundwater age (Figure) was observed and allowed a production rate in groundwater to be determined. Except for short residence-times (Kerrien), the silica production rate for different granitic catchments was consistent, ranging from 0.3 to 0.4 mg.L-1.yr-1. To assess the role of anthropogenic activity in silica production rate, we compared production rates from Brittany with catchments in the Vosges Mountains, a relatively pristine area. Dissolution rates were much higher in the Brittany catchments, indicating the effect of human activities on chemical weathering and cation export at the catchment scale. Aquilina L. et al., 2012 - Long-term effects of high nitrogen loads on cation and carbon riverine export in agricultural catchments. Env. Sci & Technology 46-17, 9447-9455..

Quantum work statistics of charged Dirac particles in time-dependent fields

DOE PAGES

Deffner, Sebastian; Saxena, Avadh

2015-09-28

The quantum Jarzynski equality is an important theorem of modern quantum thermodynamics. We show that the Jarzynski equality readily generalizes to relativistic quantum mechanics described by the Dirac equation. After establishing the conceptual framework we solve a pedagogical, yet experimentally relevant, system analytically. As a main result we obtain the exact quantum work distributions for charged particles traveling through a time-dependent vector potential evolving under Schrödinger as well as under Dirac dynamics, and for which the Jarzynski equality is verified. Thus, special emphasis is put on the conceptual and technical subtleties arising from relativistic quantum mechanics.

Observations and actions to ensure equal treatment of all candidates by the European Research Council

NASA Astrophysics Data System (ADS)

Rydin, Claudia Alves de Jesus; Farina Busto, Luis; El Mjiyad, Nadia; Kota, Jhansi; Thelen, Lionel

2017-04-01

The European Research Council (ERC), Europe's premiere funding agency for frontier research, views equality of opportunities as an important challenge. The ERC monitors closely gender figures on every call and has taken actions to tackle imbalances and potential unconscious biases. The ERC talk is focused on efforts made to understand and ensure equal treatment of all candidates, with particular focus on gender balance and with specific attention to geosciences. Data and statistics collected in running highly competitive and internationally recognised funding schemes are presented. Recent initiatives to tackle geographical imbalances will also be presented.

Maximizing the potential of scientists in Japan: promoting equal participation for women scientists through leadership development.

PubMed

Homma, Miwako Kato; Motohashi, Reiko; Ohtsubo, Hisako

2013-07-01

In order to examine the current status of gender equality in academic societies in Japan, we inquired about the number of women involved in leadership activities at society conferences and annual meetings, as these activities are critical in shaping scientific careers. Our findings show a clear bias against female scientists, and a need to raise consciousness and awareness in order to move closer to equality for future generations. © 2013 The Authors Genes to Cells © 2013 by the Molecular Biology Society of Japan and Wiley Publishing Asia Pty Ltd.

NMR shifts for polycyclic aromatic hydrocarbons from first-principles

NASA Astrophysics Data System (ADS)

Thonhauser, T.; Ceresoli, Davide; Marzari, Nicola

We present first-principles, density-functional theory calculations of the NMR chemical shifts for polycyclic aromatic hydrocarbons, starting with benzene and increasing sizes up to the one- and two-dimensional infinite limits of graphene ribbons and sheets. Our calculations are performed using a combination of the recently developed theory of orbital magnetization in solids, and a novel approach to NMR calculations where chemical shifts are obtained from the derivative of the orbital magnetization with respect to a microscopic, localized magnetic dipole. Using these methods we study on equal footing the 1H and 13 shifts in benzene, pyrene, coronene, in naphthalene, anthracene, naphthacene, and pentacene, and finally in graphene, graphite, and an infinite graphene ribbon. Our results show very good agreement with experiments and allow us to characterize the trends for the chemical shifts as a function of system size.

Risk Assessment and Hierarchical Risk Management of Enterprises in Chemical Industrial Parks Based on Catastrophe Theory

PubMed Central

Chen, Yu; Song, Guobao; Yang, Fenglin; Zhang, Shushen; Zhang, Yun; Liu, Zhenyu

2012-01-01

According to risk systems theory and the characteristics of the chemical industry, an index system was established for risk assessment of enterprises in chemical industrial parks (CIPs) based on the inherent risk of the source, effectiveness of the prevention and control mechanism, and vulnerability of the receptor. A comprehensive risk assessment method based on catastrophe theory was then proposed and used to analyze the risk levels of ten major chemical enterprises in the Songmu Island CIP, China. According to the principle of equal distribution function, the chemical enterprise risk level was divided into the following five levels: 1.0 (very safe), 0.8 (safe), 0.6 (generally recognized as safe, GRAS), 0.4 (unsafe), 0.2 (very unsafe). The results revealed five enterprises (50%) with an unsafe risk level, and another five enterprises (50%) at the generally recognized as safe risk level. This method solves the multi-objective evaluation and decision-making problem. Additionally, this method involves simple calculations and provides an effective technique for risk assessment and hierarchical risk management of enterprises in CIPs. PMID:23208298

AQUIRE: Aquatic Toxicity Information Retrieval data base. Data file

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

Anderson, E.; Pilli, A.

The purpose of Aquatic Toxicity Information Retrieval (AQUIRE) data base is to provide scientists and managers quick access to a comprehensive, systematic, computerized compilation of aquatic toxicity data. Scientific papers published both nationally and internationally on the toxicity of chemicals to aquatic organisms and plants are collected and reviewed for AQUIRE. Independently compiled data files that meet AQUIRE parameter and quality assurance criteria are also included. Selected toxicity-test results and related testing information for any individual chemical from laboratory and field aquatic toxicity tests are extracted and added to AQUIRE. Acute, sublethal, and bioconcentration effects are included for tests withmore » freshwater and marine organisms. The total number of data records in AQUIRE now equals 104,500. This includes data from 6000 references, for 5200 chemicals and 2400 test species. A major data file, Acute Toxicity of Organic Chemicals (ATOC), has been incorporated into AQUIRE. The ATOC file contains laboratory acute test data on 525 organic chemicals using juvenile fathead minnows. The complete data file can be accessed by requesting review code 5 as a search parameter.« less

Chiral magnetic effect in lattice QCD with a chiral chemical potential.

PubMed

Yamamoto, Arata

2011-07-15

We perform a first lattice QCD simulation including a two-flavor dynamical fermion with a chiral chemical potential. Because the chiral chemical potential gives rise to no sign problem, we can exactly analyze a chirally imbalanced QCD matter by Monte Carlo simulation. By applying an external magnetic field to this system, we obtain a finite induced current along the magnetic field, which corresponds to the chiral magnetic effect. The obtained induced current is proportional to the magnetic field and to the chiral chemical potential, which is consistent with an analytical prediction.

Lattice QCD with mismatched fermi surfaces.

PubMed

Yamamoto, Arata

2014-04-25

We study two flavor fermions with mismatched chemical potentials in quenched lattice QCD. We first consider a large isospin chemical potential, where a charged pion is condensed, and then introduce a small mismatch between the chemical potentials of the up quark and the down antiquark. We find that the homogeneous pion condensate is destroyed by the mismatch of the chemical potentials. We also find that the two-point correlation function shows spatial oscillation, which indicates an inhomogeneous ground state, although it is not massless but massive in the present simulation setup.

Chemical potential and reaction electronic flux in symmetry controlled reactions.

PubMed

Vogt-Geisse, Stefan; Toro-Labbé, Alejandro

2016-07-15

In symmetry controlled reactions, orbital degeneracies among orbitals of different symmetries can occur along a reaction coordinate. In such case Koopmans' theorem and the finite difference approximation provide a chemical potential profile with nondifferentiable points. This results in an ill-defined reaction electronic flux (REF) profile, since it is defined as the derivative of the chemical potential with respect to the reaction coordinate. To overcome this deficiency, we propose a new way for the calculation of the chemical potential based on a many orbital approach, suitable for reactions in which symmetry is preserved. This new approach gives rise to a new descriptor: symmetry adapted chemical potential (SA-CP), which is the chemical potential corresponding to a given irreducible representation of a symmetry group. A corresponding symmetry adapted reaction electronic flux (SA-REF) is also obtained. Using this approach smooth chemical potential profiles and well defined REFs are achieved. An application of SA-CP and SA-REF is presented by studying the Cs enol-keto tautomerization of thioformic acid. Two SA-REFs are obtained, JA'(ξ) and JA'' (ξ). It is found that the tautomerization proceeds via an in-plane delocalized 3-center 4-electron O-H-S hypervalent bond which is predicted to exist only in the transition state (TS) region. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

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.

Aps and Tep Chemical Characterization: Link Between The Dom and Pom Pools

NASA Astrophysics Data System (ADS)

Gogou, A.; Repeta, D. J.

The ocean inventory of dissolved organic carbon (DOC) is approximately 750 GT, comprising one of the Earth's largest carbon reservoirs on Earth. Despite its potential significance, the mechanisms that lead to DOM production and to spatial and temporal variations of DOM concentration in the world ocean are poorly understood. Chemical characterization studies show that up to 50% of HMW DOM is a structurally well-defined class of acylated polysaccharides (APS), which exhibits novel molecular-level characteris tics. Although APS synthesis occurs in the euphotic zone, a large fraction of the marine inventory of APS (appr. 10-30 GT C), resides in the deep ocean, and is approximately equal in mass to the total marine inventory of particulate organic carbon. While radiocarbon dating of deep sea DOC yields very old apparent ages (4000-6000 ybp), radiocarbon measurements made by our group on individual APS sugars shows that APS in the deep ocean has a radiocarbon value of +56 per mil, equivalent to surface water POC and DIC. This is the first clear evidence for the presence of "young" DOC in the deep ocean. One mechanism that could be important for the rapid removal of APS from surface seawater is physical removal by macroaggregates. To investigate the significance of this mechanism, we studied the chemical composition of surface-active POM (TEP) produced naturally on surface waters and in laboratory experiments, after bubbling of HMW DOM isolated from algal cultures. 1H-NMR spectral properties and molecular-level distribution of neutral sugars in natural and artificially produced TEP closely resembled those observed for cultured and oceanic HMW DOM, while they are significantly different from those of suspended particulate matter in the ocean (Gogou and Repeta, 2000). The results of these experiments provide evidence that POM with similar chemical characteristics to HMW DOM can be produced from algal-derived DOM in the surface ocean.

Chemical Sintering Generates Uniform Porous Hyaluronic Acid Hydrogels

PubMed Central

Cam, Cynthia; Segura, Tatiana

2014-01-01

Implantation of scaffolds for tissue repair has been met with limited success primarily due to the inability to achieve vascularization within the construct. Many strategies have shifted to incorporate pores into these scaffolds to encourage rapid cellular infiltration and subsequent vascular ingrowth. We utilized an efficient chemical sintering technique to create a uniform network of polymethyl methacrylate (PMMA) microspheres for porous hyaluronic acid hydrogel formation. The porous hydrogels generated from chemical sintering possessed comparable pore uniformity and interconnectivity as the commonly used non- and heat sintering techniques. Moreover, similar cell response to the porous hydrogels generated from each sintering approach was observed in cell viability, spreading, proliferation in vitro, as well as, cellular invasion in vivo. We propose chemical sintering of PMMA microspheres using a dilute acetone solution as an alternative method to generating porous hyaluronic acid hydrogels since it requires equal or ten-fold less processing time as the currently used non-sintering or heat sintering technique, respectively. PMID:24120847

Spacecraft Chemical Propulsion Systems at NASA's Marshall Space Flight Center: Heritage and Capabilities

NASA Technical Reports Server (NTRS)

McRight, Patrick S.; Sheehy, Jeffrey A.; Blevins, John A.

2005-01-01

NASA Marshall Space Flight Center (MSFC) is well known for its contributions to large ascent propulsion systems such as the Saturn V and the Space Shuttle. This paper highlights a lesser known but equally rich side of MSFC - its heritage in spacecraft chemical propulsion systems and its current capabilities for in-space propulsion system development and chemical propulsion research. The historical narrative describes the efforts associated with developing upper-stage main propulsion systems such as the Saturn S-IVB as well as orbital maneuvering and reaction control systems such as the S-IVB auxiliary propulsion system, the Skylab thruster attitude control system, and many more recent activities such as Chandra, the Demonstration of Automated Rendezvous Technology, X-37, the X-38 de-orbit propulsion system, the Interim Control Module, the US Propulsion Module, and several technology development activities. Also discussed are MSFC chemical propulsion research capabilities, along with near- and long-term technology challenges to which MSFC research and system development competencies are relevant.

The seizure, not electricity, is essential in convulsive therapy: the flurothyl experience.

PubMed

Fink, Max

2014-06-01

For more than 50 years, research in convulsive therapy has been focused on the impact of electricity and seizures on memory and not on brain chemistry or neurophysiology. Brief pulse and ultra-brief pulse currents replaced sinusoidal currents. Electrode placements were varied, energy dosing was altered, and electricity was replaced by magnetic currents. The published experiences and archival records of seizures induced by camphor, pentylenetetrazol, and flurothyl are reviewed and compared with the changes induced by electricity. The clinical efficacy of chemically induced seizures is equal to that of electrical inductions. Seizure durations are longer, and impairment of cognition and memory is less. Electroconvulsive therapy replaced chemical treatments for ease of use, not for greater efficacy or safety. The brain seizure, not the method of induction, is the essential element in the efficacy of convulsive therapy. Seizure induction with chemicals avoids the direct effects of electricity on brain functions with lesser effects on cognition. Reexamination of chemical inductions of seizures as replacements for electricity is encouraged.

Giant spin Hall effect in graphene grown by chemical vapour deposition

NASA Astrophysics Data System (ADS)

Balakrishnan, Jayakumar; Koon, Gavin Kok Wai; Avsar, Ahmet; Ho, Yuda; Lee, Jong Hak; Jaiswal, Manu; Baeck, Seung-Jae; Ahn, Jong-Hyun; Ferreira, Aires; Cazalilla, Miguel A.; Neto, Antonio H. Castro; Özyilmaz, Barbaros

2014-09-01

Advances in large-area graphene synthesis via chemical vapour deposition on metals like copper were instrumental in the demonstration of graphene-based novel, wafer-scale electronic circuits and proof-of-concept applications such as flexible touch panels. Here, we show that graphene grown by chemical vapour deposition on copper is equally promising for spintronics applications. In contrast to natural graphene, our experiments demonstrate that chemically synthesized graphene has a strong spin-orbit coupling as high as 20 meV giving rise to a giant spin Hall effect. The exceptionally large spin Hall angle ~0.2 provides an important step towards graphene-based spintronics devices within existing complementary metal-oxide-semiconductor technology. Our microscopic model shows that unavoidable residual copper adatom clusters act as local spin-orbit scatterers and, in the resonant scattering limit, induce transverse spin currents with enhanced skew-scattering contribution. Our findings are confirmed independently by introducing metallic adatoms-copper, silver and gold on exfoliated graphene samples.

Method for detection of long-lived radioisotopes in small biochemical samples

DOEpatents

Turteltaub, Kenneth W.; Vogel, John S.; Felton, James S.; Gledhill, Barton L.; Davis, Jay C.

1994-01-01

Disclosed is a method for detection of long-lived radioisotopes in small bio-chemical samples, comprising: a. selecting a biological host in which radioisotopes are present in concentrations equal to or less than those in the ambient biosphere, b. preparing a long-lived radioisotope labeled reactive chemical specie, c. administering said chemical specie to said biologist host in doses sufficiently low to avoid significant overt damage to the biological system thereof, d. allowing a period of time to elapse sufficient for dissemination and interaction of said chemical specie with said host throughout said biological system of said host, e. isolating a reacted fraction of the biological substance from said host in a manner sufficient to avoid contamination of said substance from extraneous sources, f. converting said fraction of biological substance by suitable means to a material which efficiently produces charged ions in at least one of several possible ion sources without introduction of significant isotopic fractionation, and, g. measuring the radioisotope concentration in said material by means of direct isotopic counting.

Design of High Quality Chemical XOR Gates with Noise Reduction.

PubMed

Wood, Mackenna L; Domanskyi, Sergii; Privman, Vladimir

2017-07-05

We describe a chemical XOR gate design that realizes gate-response function with filtering properties. Such gate-response function is flat (has small gradients) at and in the vicinity of all the four binary-input logic points, resulting in analog noise suppression. The gate functioning involves cross-reaction of the inputs represented by pairs of chemicals to produce a practically zero output when both are present and nearly equal. This cross-reaction processing step is also designed to result in filtering at low output intensities by canceling out the inputs if one of the latter has low intensity compared with the other. The remaining inputs, which were not reacted away, are processed to produce the output XOR signal by chemical steps that result in filtering at large output signal intensities. We analyze the tradeoff resulting from filtering, which involves loss of signal intensity. We also discuss practical aspects of realizations of such XOR gates. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of presynaptic membrane potential on electrical vs. chemical synaptic transmission

PubMed Central

Evans, Colin G.; Ludwar, Bjoern Ch.; Kang, Timothy

2011-01-01

The growing realization that electrical coupling is present in the mammalian brain has sparked renewed interest in determining its functional significance and contrasting it with chemical transmission. One question of interest is whether the two types of transmission can be selectively regulated, e.g., if a cell makes both types of connections can electrical transmission occur in the absence of chemical transmission? We explore this issue in an experimentally advantageous preparation. B21, the neuron we study, is an Aplysia sensory neuron involved in feeding that makes electrical and chemical connections with other identified cells. Previously we demonstrated that chemical synaptic transmission is membrane potential dependent. It occurs when B21 is centrally depolarized prior to and during peripheral activation, but does not occur if B21 is peripherally activated at its resting membrane potential. In this article we study effects of membrane potential on electrical transmission. We demonstrate that maximal potentiation occurs in different voltage ranges for the two types of transmission, with potentiation of electrical transmission occurring at more hyperpolarized potentials (i.e., requiring less central depolarization). Furthermore, we describe a physiologically relevant type of stimulus that induces both spiking and an envelope of depolarization in the somatic region of B21. This depolarization does not induce functional chemical synaptic transmission but is comparable to the depolarization needed to maximally potentiate electrical transmission. In this study we therefore characterize a situation in which electrical and chemical transmission can be selectively controlled by membrane potential. PMID:21593394

Desorption atmospheric pressure photoionization high-resolution mass spectrometry: a complementary approach for the chemical analysis of atmospheric aerosols.

PubMed

Parshintsev, Jevgeni; Vaikkinen, Anu; Lipponen, Katriina; Vrkoslav, Vladimir; Cvačka, Josef; Kostiainen, Risto; Kotiaho, Tapio; Hartonen, Kari; Riekkola, Marja-Liisa; Kauppila, Tiina J

2015-07-15

On-line chemical characterization methods of atmospheric aerosols are essential to increase our understanding of physicochemical processes in the atmosphere, and to study biosphere-atmosphere interactions. Several techniques, including aerosol mass spectrometry, are nowadays available, but they all suffer from some disadvantages. In this research, desorption atmospheric pressure photoionization high-resolution (Orbitrap) mass spectrometry (DAPPI-HRMS) is introduced as a complementary technique for the fast analysis of aerosol chemical composition without the need for sample preparation. Atmospheric aerosols from city air were collected on a filter, desorbed in a DAPPI source with a hot stream of toluene and nitrogen, and ionized using a vacuum ultraviolet lamp at atmospheric pressure. To study the applicability of the technique for ambient aerosol analysis, several samples were collected onto filters and analyzed, with the focus being on selected organic acids. To compare the DAPPI-HRMS data with results obtained by an established method, each filter sample was divided into two equal parts, and the second half of the filter was extracted and analyzed by liquid chromatography/mass spectrometry (LC/MS). The DAPPI results agreed with the measured aerosol particle number. In addition to the targeted acids, the LC/MS and DAPPI-HRMS methods were found to detect different compounds, thus providing complementary information about the aerosol samples. DAPPI-HRMS showed several important oxidation products of terpenes, and numerous compounds were tentatively identified. Thanks to the soft ionization, high mass resolution, fast analysis, simplicity and on-line applicability, the proposed methodology has high potential in the field of atmospheric research. Copyright © 2015 John Wiley & Sons, Ltd.

AIRCRAFT REACTOR CONTROL SYSTEM APPLICABLE TO TURBOJET AND TURBOPROP POWER PLANTS

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

Gorker, G.E.

1955-07-19

Control systems proposed for direct cycle nuclear powered aircraft commonly involve control of engine speed, nuclear energy input, and chcmical energy input. A system in which these parameters are controlled by controlling the total energy input, the ratio of nuclear and chemical energy input, and the engine speed is proposed. The system is equally applicable to turbojet or turboprop applications. (auth)

Determination of Chemical Kinetic Rate Constants of a Model for Carbothermal Processing of Lunar Regolith Simulant Using Methane

NASA Technical Reports Server (NTRS)

Balasubramaniam, R; Gokoglu, S.; Hegde, U.

2009-01-01

We have previously developed a chemical conversion model of the carbothermal processing of lunar regolith using methane to predict the rate of production of carbon monoxide. In this carbothermal process, gaseous methane is pyrolyzed as it flows over the hot surface of a molten zone of lunar regolith and is converted to carbon and hydrogen. Hydrogen is carried away by the exiting stream of gases and carbon is deposited on the melt surface. The deposited carbon mixes with the melt and reacts with the metal oxides in it to produce carbon monoxide that bubbles out of the melt. In our model, we assume that the flux of carbon deposited is equal to the product of the surface reaction rate constant gamma and the concentration of methane adjacent to the melt surface. Similarly, the rate of consumption of carbon per unit volume in the melt is equal to the product of the melt reaction rate constant k and the concentrations of carbon and metal oxide in the melt. In this paper, we describe our effort to determine gamma and k by comparison of the predictions from our model with test data obtained by ORBITEC (Orbital Technologies Corporation). The concentration of methane adjacent to the melt surface is a necessary input to the model. It is inferred from the test data by a mass balance of methane, adopting the usual assumptions of the continuously-stirred-tank-reactor model, whereby the average concentration of a given gaseous species equals its exit concentration. The reaction rates gamma and k have been determined by a non-linear least-squares fit to the test data for the production of carbon monoxide and the fraction of the incoming methane that is converted. The comparison of test data with our model predictions using the determined chemical kinetic rate constants provides a consistent interpretation of the process over the full range of temperatures, pressures, and methane flow rates used in the tests, thereby increasing our confidence to use the model for scale-up purposes.

Incidence and characteristics of chemical burns.

PubMed

Koh, Dong-Hee; Lee, Sang-Gil; Kim, Hwan-Cheol

2017-05-01

Chemical burns can lead to serious health outcomes. Previous studies about chemical burns have been performed based on burn center data so these studies have provided limited information about the incidence of chemical burns at the national level. The aim of this study was to evaluate the incidence and characteristics of chemical burns using nationwide databases. A cohort representing the Korean population, which was established using a national health insurance database, and a nationwide workers' compensation database were used to evaluate the incidence and characteristics of chemical burns. Characteristics of the affected body region, depth of burns, industry, task, and causative agents were analyzed from two databases. The incidence of chemical burns was calculated according to employment status. The most common regions involving chemical burns with hospital visits were the skin followed by the eyes. For skin lesions, the hands and wrists were the most commonly affected regions. Second degree burns were the most common in terms of depth of skin lesions. The hospital visit incidence was 1.96 per 10,000 person-year in the general population. The compensated chemical burns incidence was 0.17 per 10,000 person-year. Employees and the self-employed showed a significantly increased risk of chemical burns undergoing hospital visits compared to their dependents. Chemical burns on the skin and eyes are almost equally prevalent. The working environment was associated with increased risk of chemical burns. Our results may aid in estimating the size of the problem and prioritizing prevention of chemical burns. Copyright © 2016 Elsevier Ltd and ISBI. All rights reserved.

Universal calculational recipe for solvent-mediated potential: based on a combination of integral equation theory and density functional theory

NASA Astrophysics Data System (ADS)

Zhou, Shiqi

2004-07-01

A universal formalism, which enables calculation of solvent-mediated potential (SMP) between two equal or non-equal solute particles with any shape immersed in solvent reservior consisting of atomic particle and/or polymer chain or their mixture, is proposed by importing a density functional theory externally into OZ equation systems. Only if size asymmetry of the solvent bath components is moderate, the present formalism can calculate the SMP in any complex fluids at the present development stage of statistical mechanics, and therefore avoids all of limitations of previous approaches for SMP. Preliminary calculation indicates the reliability of the present formalism.

Putting the Radical Notion of Equality in the Service of Disrupting Inequality in Education: Research Findings and Conceptual Advances on the Infinity of Human Potential

ERIC Educational Resources Information Center

Stetsenko, Anna

2017-01-01

Research on disrupting inequality in education can benefit from situating it within the debates on varying and often conflicting meanings of equality and its perils and promises. Especially in the wake of achievement testing and resurgent biological determinism, researchers continue to equivocate between commitment to the idea that "all"…

Path integral analysis of Jarzynski's equality: Analytical results

NASA Astrophysics Data System (ADS)

Minh, David D. L.; Adib, Artur B.

2009-02-01

We apply path integrals to study nonequilibrium work theorems in the context of Brownian dynamics, deriving in particular the equations of motion governing the most typical and most dominant trajectories. For the analytically soluble cases of a moving harmonic potential and a harmonic oscillator with a time-dependent natural frequency, we find such trajectories, evaluate the work-weighted propagators, and validate Jarzynski’s equality.

Geochemical effects on the behavior of LLW radionuclides in soil/groundwater environments

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

Krupka, K.M.; Sterne, R.J.

1995-12-31

Assessing the migration potential of radionuclides leached from low-level radioactive waste (LLW) and decommissioning sites necessitates information on the effects of sorption and precipitation on the concentrations of dissolved radionuclides. Such an assessment requires that the geochemical processes of aqueous speciation, complexation, oxidation/reduction, and ion exchange be taken into account. The Pacific Northwest National Laboratory (PNNL) is providing technical support to the U.S. Nuclear Regulatory Commission (NRC) for defining the solubility and sorption behavior of radionuclides in soil/ground-water environments associated with engineered cementitious LLW disposal systems and decommissioning sites. Geochemical modeling is being used to predict solubility limits for radionuclidesmore » under geochemical conditions associated with these environments. The solubility limits are being used as maximum concentration limits in performance assessment calculations describing the release of contaminants from waste sources. Available data were compiled regarding the sorption potential of radionuclides onto {open_quotes}fresh{close_quotes} cement/concrete where the expected pH of the cement pore waters will equal to or exceed 10. Based on information gleaned from the literature, a list of preferred minimum distribution coefficients (Kd`s) was developed for these radionuclides. The K{sub d} values are specific to the chemical environments associated with the evolution of the compositions of cement/concrete pore waters.« less

Do plastic particles affect microalgal photosynthesis and growth?

PubMed

Sjollema, Sascha B; Redondo-Hasselerharm, Paula; Leslie, Heather A; Kraak, Michiel H S; Vethaak, A Dick

2016-01-01

The unbridled increase in plastic pollution of the world's oceans raises concerns about potential effects these materials may have on microalgae, which are primary producers at the basis of the food chain and a major global source of oxygen. Our current understanding about the potential modes and mechanisms of toxic action that plastic particles exert on microalgae is extremely limited. How effects might vary with particle size and the physico-chemical properties of the specific plastic material in question are equally unelucidated, but may hold clues to how toxicity, if observed, is exerted. In this study we selected polystyrene particles, both negatively charged and uncharged, and three different sizes (0.05, 0.5 and 6μm) for testing the effects of size and material properties. Microalgae were exposed to different polystyrene particle sizes and surface charges for 72h. Effects on microalgal photosynthesis and growth were determined by pulse amplitude modulation fluorometry and flow cytometry, respectively. None of the treatments tested in these experiments had an effect on microalgal photosynthesis. Microalgal growth was negatively affected (up to 45%) by uncharged polystyrene particles, but only at high concentrations (250mg/L). Additionally, these adverse effects were demonstrated to increase with decreasing particle size. Copyright © 2015 Elsevier B.V. All rights reserved.

Hazard Screening Methods for Nanomaterials: A Comparative Study

PubMed Central

Murphy, Finbarr; Mullins, Martin; Furxhi, Irini; Costa, Anna L.; Simeone, Felice C.

2018-01-01

Hazard identification is the key step in risk assessment and management of manufactured nanomaterials (NM). However, the rapid commercialisation of nano-enabled products continues to out-pace the development of a prudent risk management mechanism that is widely accepted by the scientific community and enforced by regulators. However, a growing body of academic literature is developing promising quantitative methods. Two approaches have gained significant currency. Bayesian networks (BN) are a probabilistic, machine learning approach while the weight of evidence (WoE) statistical framework is based on expert elicitation. This comparative study investigates the efficacy of quantitative WoE and Bayesian methodologies in ranking the potential hazard of metal and metal-oxide NMs—TiO2, Ag, and ZnO. This research finds that hazard ranking is consistent for both risk assessment approaches. The BN and WoE models both utilize physico-chemical, toxicological, and study type data to infer the hazard potential. The BN exhibits more stability when the models are perturbed with new data. The BN has the significant advantage of self-learning with new data; however, this assumes all input data is equally valid. This research finds that a combination of WoE that would rank input data along with the BN is the optimal hazard assessment framework. PMID:29495342

Synthesis, physical and chemical properties, and potential applications of graphite fluoride fibers

NASA Technical Reports Server (NTRS)

Hung, Ching-Cheh; Long, Martin; Stahl, Mark

1987-01-01

Graphite fluoride fibers can be produced by fluorinating pristine or intercalated graphite fibers. The higher the degree of graphitization of the fibers, the higher the temperature needed to reach the same degree of fluorination. Pitched based fibers were fluorinated to flourine-to-carbon atom rations between 0 and 1. The graphite fluoride fibers with a fluorine-to-carbon atom ration near 1 have extensive visible structural damage. On the other hand, fluorination of fibers pretreated with bromine or fluorine and bromine result in fibers with a fluorine-to-carbon atom ratio nearly equal to 0.5 with no visible structural damage. The electrical resistivity of the fibers is dependent upon the fluorine to carbon atom ratio and ranged from .01 to 10 to the 11th ohm/cm. The thermal conductivity of these fibers ranged from 5 to 73 W/m-k, which is much larger than the thermal conductivity of glass, which is the regular filler in epoxy composites. If graphite fluoride fibers are used as a filler in epoxy or PTFE, the resulting composite may be a high thermal conductivity material with an electrical resistivity in either the insulator or semiconductor range. The electrically insulating product may provide heat transfer with lower temperature gradients than many current electrical insulators. Potential applications are presented.

The Relationship between Perceived Sleep Quality, Polysomnographic Measures and Depressive Symptoms in Chemically-Injured Veterans: A Pilot Study.

PubMed

Moshkani Farahani, Davood; Tavallaie, Abbas; Vahedi, Ensieh; Rezaiemaram, Peyman; Naderi, Zohreh; Talaie, Akram

2014-07-01

Sleep complaints are common among Iranian chemically-injured veterans. The growing body of research has investigated (in) equalities between such subjective complaints and objective sleep records. Moreover, sleep complaints are associated with depressive symptoms. Depressive symptoms, also, have been frequently reported in chemically-injured veterans. Therefore, the purpose of this pilot study was to investigate the relationship between perceived sleep quality, polysomnographic measures and depressive symptoms in Iranian veterans with chemical injuries. In this pilot study, 35 Iranian veterans with chemical injuries complaining of a sleep problem were selected. Initially, participants were evaluated via all-night polysomnography, then, they completed the research questionnaires. Collected data were analyzed using Pearson correlation coefficients. Data analyses showed that there was no significant correlation between many of self-reposted variables and polysomnogaphic recordings, however, remarkable relationships were found between the Pittsburgh Sleep Quality Index and the Beck Depression Inventory scores. The findings indicated that sleep complaints of chemically-injured veterans are not equivalent to objective sleep disturbances, however, these complaints are largely associated with level of depression. This study emphasizes the important role of mood in sleep evaluation. Further, the findings suggest using a combination of both subjective and objective measures for accurate assessment of sleep quality in Iranian veterans with chemical injuries (i.e., multimethod approach).

Euclidean chemical spaces from molecular fingerprints: Hamming distance and Hempel's ravens.

PubMed

Martin, Eric; Cao, Eddie

2015-05-01

Molecules are often characterized by sparse binary fingerprints, where 1s represent the presence of substructures and 0s represent their absence. Fingerprints are especially useful for similarity calculations, such as database searching or clustering, generally measuring similarity as the Tanimoto coefficient. In other cases, such as visualization, design of experiments, or latent variable regression, a low-dimensional Euclidian "chemical space" is more useful, where proximity between points reflects chemical similarity. A temptation is to apply principal components analysis (PCA) directly to these fingerprints to obtain a low dimensional continuous chemical space. However, Gower has shown that distances from PCA on bit vectors are proportional to the square root of Hamming distance. Unlike Tanimoto similarity, Hamming similarity (HS) gives equal weight to shared 0s as to shared 1s, that is, HS gives as much weight to substructures that neither molecule contains, as to substructures which both molecules contain. Illustrative examples show that proximity in the corresponding chemical space reflects mainly similar size and complexity rather than shared chemical substructures. These spaces are ill-suited for visualizing and optimizing coverage of chemical space, or as latent variables for regression. A more suitable alternative is shown to be Multi-dimensional scaling on the Tanimoto distance matrix, which produces a space where proximity does reflect structural similarity.

Lifespan metabolic potential of the unicellular organisms expressed by Boltzmann constant, absolute temperature and proton mass

NASA Astrophysics Data System (ADS)

Atanasov, Atanas Todorov

2016-12-01

The unicellular organisms and phages are the first appeared fundamental living organisms on the Earth. The total metabolic energy (Els, J) of these organisms can be expressed by their lifespan metabolic potential (Als, J/kg) and body mass (M, kg): Els =Als M. In this study we found a different expression - by Boltzmann's constant (k, J/K), nucleon mass (mp+, kg) of protons (and neutrons), body mass (M, kg) of organism or mass (Ms) of biomolecules (proteins, nucleotides, polysaccharides and lipids) building organism, and the absolute temperature (T, K). The found equations are: Els= (M/mp+)kT for phages and Els=(Ms/mp+)kT for the unicellular organisms. From these equations the lifespan metabolic potential can be expressed as: Als=Els/M= (k/mp+)T for phages and Als=Els/M= (k/3.3mp+)T for unicellular organisms. The temperature-normated lifespan metabolic potential (Als/T, J/K.kg) is equals to the ratio between Boltzmann's constant and nucleon mass: Als/T=k/mp+ for phages and Als/T=k/3.3mp+ for unicellular organisms. The numerical value of the k/mp+ ratio is equals to 8.254×103 J/K.kg, and the numerical value of k/3.3mp+ ratio is equal to 2.497×103 J/K.kg. These values of temperature-normated lifespan metabolic potential could be considered fundamental for the unicellular organisms.

Consensus models to predict endocrine disruption for all human-exposure chemicals (AAAS Annual Meeting)

EPA Science Inventory

Humans are potentially exposed to tens of thousands of man-made chemicals in the environment. It is well known that some environmental chemicals mimic natural hormones and thus have the potential to be endocrine disruptors. Most of these environmental chemicals have never been te...

Effects-based chemical category approach for prioritization of low affinity estrogenic chemicals

EPA Science Inventory

Regulatory agencies are charged with addressing the endocrine disrupting potential of a large number of chemicals for which there is often little or no data on which to make decisions. Prioritizing the chemicals of greatest concern for potential hazard to humans and wildlife is a...

QCD at finite isospin chemical potential

NASA Astrophysics Data System (ADS)

Brandt, Bastian B.; Endrődi, Gergely; Schmalzbauer, Sebastian

2018-03-01

We investigate the properties of QCD at finite isospin chemical potential at zero and non-zero temperatures. This theory is not affected by the sign problem and can be simulated using Monte-Carlo techniques. With increasing isospin chemical potential and temperatures below the deconfinement transition the system changes into a phase where charged pions condense, accompanied by an accumulation of low modes of the Dirac operator. The simulations are enabled by the introduction of a pionic source into the action, acting as an infrared regulator for the theory, and physical results are obtained by removing the regulator via an extrapolation. We present an update of our study concerning the associated phase diagram using 2+1 flavours of staggered fermions with physical quark masses and the comparison to Taylor expansion. We also present first results for our determination of the equation of state at finite isospin chemical potential and give an example for a cosmological application. The results can also be used to gain information about QCD at small baryon chemical potentials using reweighting with respect to the pionic source parameter and the chemical potential and we present first steps in this direction.

Extended horizon lifting for periodic gain adjustment in control systems, and for equalization of communication channels

NASA Technical Reports Server (NTRS)

Bayard, David S. (Inventor)

1994-01-01

Periodic gain adjustment in plants of irreducible order, n, or for equalization of communications channels is effected in such a way that the plant (system) appears to be minimum phase by choosing a horizon time N is greater than n of liftings in periodic input and output windows rho sub u and rho sub y, respectively, where N is an integer chosen to define the extent (length) of each of the windows rho sub u and rho sub y, and n is the order of an irreducible input/output plant. The plant may be an electrical, mechanical, or chemical system, in which case output tracking (OT) is carried out for feedback control or a communication channel, in which case input tracking (IT) is performed. Conditions for OT are distinct from IT in terms of zero annihilation, namely H(sub s)H(sub s)(sup +) = I for OT and H(sub s)H(sub s)(sup +) = I of IT, where the OT conditions are intended for gain adjustments in the control system, and IT conditions are intended for equalization for communication channels.

A decision analysis framework for estimating the potential hazards for drinking water resources of chemicals used in hydraulic fracturing fluids.

PubMed

Yost, Erin E; Stanek, John; Burgoon, Lyle D

2017-01-01

Despite growing concerns over the potential for hydraulic fracturing to impact drinking water resources, there are limited data available to identify chemicals used in hydraulic fracturing fluids that may pose public health concerns. In an effort to explore these potential hazards, a multi-criteria decision analysis (MCDA) framework was employed to analyze and rank selected subsets of these chemicals by integrating data on toxicity, frequency of use, and physicochemical properties that describe transport in water. Data used in this analysis were obtained from publicly available databases compiled by the United States Environmental Protection Agency (EPA) as part of a larger study on the potential impacts of hydraulic fracturing on drinking water. Starting with nationwide hydraulic fracturing chemical usage data from EPA's analysis of the FracFocus Chemical Disclosure Registry 1.0, MCDAs were performed on chemicals that had either noncancer toxicity values (n=37) or cancer-specific toxicity values (n=10). The noncancer MCDA was then repeated for subsets of chemicals reported in three representative states (Texas, n=31; Pennsylvania, n=18; and North Dakota, n=20). Within each MCDA, chemicals received scores based on relative toxicity, relative frequency of use, and physicochemical properties (mobility in water, volatility, persistence). Results show a relative ranking of these chemicals based on hazard potential, and provide preliminary insight into chemicals that may be more likely than others to impact drinking water resources. Comparison of nationwide versus state-specific analyses indicates regional differences in the chemicals that may be of more concern to drinking water resources, although many chemicals were commonly used and received similar overall hazard rankings. Several chemicals highlighted by these MCDAs have been reported in groundwater near areas of hydraulic fracturing activity. This approach is intended as a preliminary analysis, and represents one possible method for integrating data to explore potential public health impacts. Published by Elsevier B.V.

Temozolomide stability in extemporaneously compounded oral suspensions.

PubMed

Trissel, Lawrence A; Zhang, Yanping; Koontz, Susannah E

2006-01-01

Temozolomide, commercially available in capsules, is an oral alkylating agent used to treat brain tumors. The purpose of this study was to determine the pharmaceutical acceptability and chemical stability of temozolomide in two extemporaneously compounded suspension formulations prepared from the capsules. The temozolomide oral suspensions were prepared from 100-mg commercial capsules yielding a nominal temozolomide concentration of 10 mg/mL. The suspension vehicles selected for testing were an equal parts mixture of Ora-Plus and Ora-Sweet and an equal parts mixture of Ora-Plus and Ora-Sweet SF. The suspensions were packaged in amber plastic screw-cap prescription bottles, which were stored at 23 deg C for 21 days or 4 deg C for 60 days. Stability-indicating high-performance liquid chromatographic analysis revealed that the temozolomide concentration in both suspension vehicle combinations exhibited little or no loss for 60 days at 4 deg C. At 23 deg C, temozolomide losses were somewhat greater. In the Ora-Sweet formulation, the loss was 6% at 7 days; in the Ora-Sweet SF formulation, losses were about 8% at 14 days and 10% to 11% at 21 days. Temozolomide extemporaneously prepared as oral suspensions from capsules in equal parts mixtures of Ora-Plus suspension vehicle with Ora-Sweet and with ora-Sweet SF syrups with added povidine k-30 and acidified with citric acid were pharmaceutically acceptable and chemically stable for at least 60 days at 4 deg C. Refrigerated storage is recommended. The suspensions should not be stored at room temperature longer than 1 week if Ora-Sweet is used or longer than 2 weeks if Ora-Sweet SF is used.

Can the impact of gender equality on health be measured? A cross-sectional study comparing measures based on register data with individual survey-based data.

PubMed

Sörlin, Ann; Öhman, Ann; Ng, Nawi; Lindholm, Lars

2012-09-17

The aim of this study was to investigate potential associations between gender equality at work and self-rated health. 2861 employees in 21 companies were invited to participate in a survey. The mean response rate was 49.2%. The questionnaire contained 65 questions, mainly on gender equality and health. Two logistic regression analyses were conducted to assess associations between (i) self-rated health and a register-based company gender equality index (OGGI), and (ii) self-rated health and self-rated gender equality at work. Even though no association was found between the OGGI and health, women who rated their company as "completely equal" or "quite equal" had higher odds of reporting "good health" compared to women who perceived their company as "not equal" (OR = 2.8, 95% confidence interval = 1.4 - 5.5 and OR = 2.73, 95% CI = 1.6-4.6). Although not statistically significant, we observed the same trends in men. The results were adjusted for age, highest education level, income, full or part-time employment, and type of company based on the OGGI. No association was found between gender equality in companies, measured by register-based index (OGGI), and health. However, perceived gender equality at work positively affected women's self-rated health but not men's. Further investigations are necessary to determine whether the results are fully credible given the contemporary health patterns and positions in the labour market of women and men or whether the results are driven by selection patterns.

Gender Differences in Sustained Attentional Control Relate to Gender Inequality across Countries

PubMed Central

Riley, Elizabeth; Okabe, Hidefusa; Germine, Laura; Wilmer, Jeremy; Esterman, Michael; DeGutis, Joseph

2016-01-01

Sustained attentional control is critical for everyday tasks and success in school and employment. Understanding gender differences in sustained attentional control, and their potential sources, is an important goal of psychology and neuroscience and of great relevance to society. We used a large web-based sample (n = 21,484, from testmybrain.org) to examine gender differences in sustained attentional control. Our sample included participants from 41 countries, allowing us to examine how gender differences in each country relate to national indices of gender equality. We found significant gender differences in certain aspects of sustained attentional control. Using indices of gender equality, we found that overall sustained attentional control performance was lower in countries with less equality and that there were greater gender differences in performance in countries with less equality. These findings suggest that creating sociocultural conditions which value women and men equally can improve a component of sustained attention and reduce gender disparities in cognition. PMID:27802294

Gender Differences in Sustained Attentional Control Relate to Gender Inequality across Countries.

PubMed

Riley, Elizabeth; Okabe, Hidefusa; Germine, Laura; Wilmer, Jeremy; Esterman, Michael; DeGutis, Joseph

2016-01-01

Sustained attentional control is critical for everyday tasks and success in school and employment. Understanding gender differences in sustained attentional control, and their potential sources, is an important goal of psychology and neuroscience and of great relevance to society. We used a large web-based sample (n = 21,484, from testmybrain.org) to examine gender differences in sustained attentional control. Our sample included participants from 41 countries, allowing us to examine how gender differences in each country relate to national indices of gender equality. We found significant gender differences in certain aspects of sustained attentional control. Using indices of gender equality, we found that overall sustained attentional control performance was lower in countries with less equality and that there were greater gender differences in performance in countries with less equality. These findings suggest that creating sociocultural conditions which value women and men equally can improve a component of sustained attention and reduce gender disparities in cognition.

Proliferation and morphological transformation of RMK cells exposed to hydroquinine containing ionomers.

PubMed

Harvey, Veronica; Benghuzzi, Hamed; Tucci, Michell; Puckett, Aaron; Cason, Zelma

2002-01-01

Recent research in our laboratories has been directed towards the development of ionomeric polymers and monomers for use in biomedical applications such as adhesives, drug delivery matrices and tissue scaffolds. The chemical Hydroquinone (HQ) aids as a stabilizer and represents a major component in the development of the ionomers. However, hydroquinone in high concentration has the potential to initiate carcinogenic effects on cells. The curing reactions are based on free radical chemistry that require a radical scavenger, ascorbic acid (Asc) to adjust working and setting times and shelf-life stability. The few studies published on HQ have suggested that high dosages of HQ may stimulate apoptosis as well as an increased cellular leakage, however the effect of HQ on the biocompatability is unknown. Therefore the objectives of this study were to measure the functional capacity, cell proliferation and structural integrity of Rhesus monkey kidney epithelial (RMK) cells exposed to ionomer formulations containing 4 different levels of HQ. A total of 90 tubes of RMK (40,000 cells per tube) cells were divided equally into five equal groups. Group I served as a control and group II-V were subjected to ionomers containing 0, 500, 1000, and 2000 ppm HQ. Cell numbers, morphology, cellular and supermatant MDA levels, and total protein analysis were performed. The results suggest: (I) All ionomer groups increased cellular proliferation except for the 2000 ppm HQ group, (II) MDA levels were increased in cells containing 2000 ppm HQ at 24 hours; and 0 ppm at 48 hours. It may be concluded that HQ concentrations over 1000 ppm may adversely affect biocompatability.

Comparison of a modified mid-coronal sectioning technique and Wilson's technique when conducting eye and brain examinations in rabbit teratology studies.

PubMed

Ziejewski, Mary K; Solomon, Howard M; Rendemonti, Joyce; Stanislaus, Dinesh

2015-02-01

There are two methods used when examining fetal rabbit eyes and brain in teratology studies. One method employs prior fixation before serial sectioning (Wilson's technique) and the other uses fresh tissue (mid-coronal sectioning). We modified the mid-coronal sectioning technique to include removal of eyes and brain for closer examination and to increase the number of structures that can be evaluated and compared it to the Wilson's technique. We found that external examination of the head, in conjunction with either sectioning method, is equally sensitive in identifying developmental defects. We evaluated 40,401 New Zealand White (NZW) and Dutch-Belted (DB) rabbit fetuses for external head alterations, of which 28,538 fetuses were further examined for eye and brain alterations using the modified mid-coronal sectioning method (16,675 fetuses) or Wilson's technique (11,863 fetuses). The fetuses were from vehicle control or drug-treated pregnant rabbits in embryo-fetal development studies conducted to meet international regulatory requirements for the development of new drugs. Both methods detected the more common alterations (microphthalmia and dilated lateral cerebral ventricles) and other less common findings (changes in size and/or shape of eye and brain structures). While both methods are equally sensitive at detecting common and rare developmental defects, the modified mid-coronal sectioning technique eliminates the use of chemicals and concomitant fixation artifacts that occur with the Wilson's technique and allows for examination of 100% intact fetuses thereby increasing potential for detecting eye and brain alterations as these findings occur infrequently in rabbits. © 2015 Wiley Periodicals, Inc.

Toxic and carcinogenic agents in dry and moist snuff.

PubMed

Hoffmann, D; Adams, J D; Lisk, D; Fisenne, I; Brunnemann, K D

1987-12-01

The oral use of snuff is causatively associated with cancer of the oral cavity. Since most epidemiologic studies to date relate to the long-term use of dry snuff, which has dominated the U.S. smokeless tobacco market in the past, the concentrations of several toxic and carcinogenic agents in the three most popular dry snuff brands have been compared with those in the five most popular moist snuff brands sold in the United States. All eight samples were analyzed for nitrate, alkaloids, polyphenols, volatile carbonyl compounds, lead, cadmium, selenium, and the carcinogenic compounds benzo[a]pyrene (CAS: 50-32-8), polonium-210 (CAS: 13981-52-7), volatile N-nitrosamines (VNAs), N-nitrosodiethanolamine (CAS: 1116-54-7), and the tobacco-specific N-nitrosamines (TSNAs). Most of the snuff brands were rich in nitrate (greater than or equal to 1.5%), total polyphenols (greater than 2%), and in nicotine (greater than or equal to 1.5%), which is the habituating factor in tobacco use. Concentrations of the VNAs were significantly above the permissible limits set for some food products; the concentrations of the TSNAs in both snuff types exceeded the levels of nitrosamines in other consumer products by at least two to three orders of magnitude. The extremely high levels of the TSNAs in snuff have remained unchanged during the last decade and present the major carcinogenic risk factor for the oral use of snuff. Polonium-210 contributes further to the carcinogenic risk associated with snuff. The chemical-analytical data presented in this study do not indicate marked differences in the carcinogenic potential of moist snuff compared to dry snuff.

A computational approach to extinction events in chemical reaction networks with discrete state spaces.

PubMed

Johnston, Matthew D

2017-12-01

Recent work of Johnston et al. has produced sufficient conditions on the structure of a chemical reaction network which guarantee that the corresponding discrete state space system exhibits an extinction event. The conditions consist of a series of systems of equalities and inequalities on the edges of a modified reaction network called a domination-expanded reaction network. In this paper, we present a computational implementation of these conditions written in Python and apply the program on examples drawn from the biochemical literature. We also run the program on 458 models from the European Bioinformatics Institute's BioModels Database and report our results. Copyright © 2017 Elsevier Inc. All rights reserved.

Engineered Nanomaterials, Sexy New Technology and Potential Hazards

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

Beaulieu, R A

Engineered nanomaterials enhance exciting new applications that can greatly benefit society in areas of cancer treatments, solar energy, energy storage, and water purification. While nanotechnology shows incredible promise in these and other areas by exploiting nanomaterials unique properties, these same properties can potentially cause adverse health effects to workers who may be exposed during work. Dispersed nanoparticles in air can cause adverse health effects to animals not merely due to their chemical properties but due to their size, structure, shape, surface chemistry, solubility, carcinogenicity, reproductive toxicity, mutagenicity, dermal toxicity, and parent material toxicity. Nanoparticles have a greater likelihood of lungmore » deposition and blood absorption than larger particles due to their size. Nanomaterials can also pose physical hazards due to their unusually high reactivity, which makes them useful as catalysts, but has the potential to cause fires and explosions. Characterization of the hazards (and potential for exposures) associated with nanomaterial development and incorporation in other products is an essential step in the development of nanotechnologies. Developing controls for these hazards are equally important. Engineered controls should be integrated into nanomaterial manufacturing process design according to 10CFR851, DOE Policy 456.1, and DOE Notice 456.1 as safety-related hardware or administrative controls for worker safety. Nanomaterial hazards in a nuclear facility must also meet control requirements per DOE standards 3009, 1189, and 1186. Integration of safe designs into manufacturing processes for new applications concurrent with the developing technology is essential for worker safety. This paper presents a discussion of nanotechnology, nanomaterial properties/hazards and controls.« less

Low energy electron-impact ionization of hydrogen atom for coplanar equal-energy-sharing kinematics in Debye plasmas

NASA Astrophysics Data System (ADS)

Li, Jun; Zhang, Song Bin; Ye, Bang Jiao; Wang, Jian Guo; Janev, R. K.

2016-12-01

Low energy electron-impact ionization of hydrogen atom in Debye plasmas has been investigated by employing the exterior complex scaling method. The interactions between the charged particles in the plasma have been represented by Debye-Hückel potentials. Triple differential cross sections (TDCS) in the coplanar equal-energy-sharing geometry at an incident energy of 15.6 eV for different screening lengths are reported. As the screening strength increases, TDCS change significantly. The evolutions of dominant typical peak structures of the TDCS are studied in detail for different screening lengths and for different coplanar equal-energy-sharing geometries.

Equalizer tap length requirement for mode group delay-compensated fiber link with weakly random mode coupling.

PubMed

Bai, Neng; Li, Guifang

2014-02-24

The equalizer tap length requirement is investigated analytically and numerically for differential modal group delay (DMGD) compensated fiber link with weakly random mode coupling. Each span of the DMGD compensated link comprises multiple pairs of fibers which have opposite signs of DMGD. The result reveals that under weak random mode coupling, the required tap length of the equalizer is proportional to modal group delay of a single DMGD compensated pair, instead of the total modal group delay (MGD) of the entire link. By using small DMGD compensation step sizes, the required tap length (RTL) can be potentially reduced by 2 orders of magnitude.

A novel method for measuring polymer-water partition coefficients.

PubMed

Zhu, Tengyi; Jafvert, Chad T; Fu, Dafang; Hu, Yue

2015-11-01

Low density polyethylene (LDPE) often is used as the sorbent material in passive sampling devices to estimate the average temporal chemical concentration in water bodies or sediment pore water. To calculate water phase chemical concentrations from LDPE concentrations accurately, it is necessary to know the LDPE-water partition coefficients (KPE-w) of the chemicals of interest. However, even moderately hydrophobic chemicals have large KPE-w values, making direct measurement experimentally difficult. In this study we evaluated a simple three phase system from which KPE-w can be determined easily and accurately. In the method, chemical equilibrium distribution between LDPE and a surfactant micelle pseudo-phase is measured, with the ratio of these concentrations equal to the LDPE-micelle partition coefficient (KPE-mic). By employing sufficient mass of polymer and surfactant (Brij 30), the mass of chemical in the water phase remains negligible, albeit in equilibrium. In parallel, the micelle-water partition coefficient (Kmic-w) is determined experimentally. KPE-w is the product of KPE-mic and Kmic-w. The method was applied to measure values of KPE-w for 17 polycyclic aromatic hydrocarbons, 37 polychlorinated biphenyls, and 9 polybrominated diphenylethers. These values were compared to literature values. Mass fraction-based chemical activity coefficients (γ) were determined in each phase and showed that for each chemical, the micelles and LDPE had nearly identical affinity. Copyright © 2014 Elsevier Ltd. All rights reserved.

RELATIVE BINDING AFFINITY OF ENDOCRINE DISRUPTING CHEMICALS TO ESTROGEN RECEPTOR IN TWO SPECIES OF FRESHWATER FISH

EPA Science Inventory

The US EPA has been mandated to screen industrial chemicals and pesticides for potential endocrine activity. To evaluate the potential for chemicals to cause endocrine disruption in fish we have previously measured the affinity of a number of chemicals for the rainbow trout estr...

Parameter uncertainty and variability in evaluative fate and exposure models

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

Hertwich, E.G.; McKone, T.E.; Pease, W.S.

The human toxicity potential, a weighting scheme used to evaluate toxic emissions for life cycle assessment and toxics release inventories, is based on potential dose calculations and toxicity factors. This paper evaluates the variance in potential dose calculations that can be attributed to the uncertainty in chemical-specific input parameters as well as the variability in exposure factors and landscape parameters. A knowledge of the uncertainty allows us to assess the robustness of a decision based on the toxicity potential; a knowledge of the sources of uncertainty allows one to focus resources if the uncertainty is to be reduced. The potentialmore » does of 236 chemicals was assessed. The chemicals were grouped by dominant exposure route, and a Monte Carlo analysis was conducted for one representative chemical in each group. The variance is typically one to two orders of magnitude. For comparison, the point estimates in potential dose for 236 chemicals span ten orders of magnitude. Most of the variance in the potential dose is due to chemical-specific input parameters, especially half-lives, although exposure factors such as fish intake and the source of drinking water can be important for chemicals whose dominant exposure is through indirect routes. Landscape characteristics are generally of minor importance.« less

Impenetrability in Floquet Scattering in One Dimension

NASA Astrophysics Data System (ADS)

Volosniev, A. G.; Smith, D. H.

2018-07-01

We study the scattering off a time-periodic zero-range potential in one spatial dimension. We focus on the parameter regions that lead to zero-transmission probability (ZTP). For static potentials, ZTP leads to fermionization of distinguishable equal-mass particles. For time-periodic potentials, fermionization is prevented by the formation of evanescent waves.

29 CFR 503.23 - Civil money penalty assessment.

Code of Federal Regulations, 2014 CFR

2014-07-01

... penalties that are equal to the difference between the amount that should have been paid and the amount that... the violator achieved a financial gain due to the violation, or the potential financial loss or potential injury to the workers. ...

29 CFR 503.23 - Civil money penalty assessment.

Code of Federal Regulations, 2013 CFR

2013-07-01

... penalties that are equal to the difference between the amount that should have been paid and the amount that... the violator achieved a financial gain due to the violation, or the potential financial loss or potential injury to the workers. ...

29 CFR 503.23 - Civil money penalty assessment.

Code of Federal Regulations, 2012 CFR

2012-07-01

... penalties that are equal to the difference between the amount that should have been paid and the amount that... the violator achieved a financial gain due to the violation, or the potential financial loss or potential injury to the workers. ...

Dithiothreitol-based protein equalization technology to unravel biomarkers for bladder cancer.

PubMed

Araújo, J E; López-Fernández, H; Diniz, M S; Baltazar, Pedro M; Pinheiro, Luís Campos; da Silva, Fernando Calais; Carrascal, Mylène; Videira, Paula; Santos, H M; Capelo, J L

2018-04-01

This study aimed to assess the benefits of dithiothreitol (DTT)-based sample treatment for protein equalization to assess potential biomarkers for bladder cancer. The proteome of plasma samples of patients with bladder carcinoma, patients with lower urinary tract symptoms (LUTS) and healthy volunteers, was equalized with dithiothreitol (DTT) and compared. The equalized proteomes were interrogated using two-dimensional gel electrophoresis and matrix assisted laser desorption ionization time of flight mass spectrometry. Six proteins, namely serum albumin, gelsolin, fibrinogen gamma chain, Ig alpha-1 chain C region, Ig alpha-2 chain C region and haptoglobin, were found dysregulated in at least 70% of bladder cancer patients when compared with a pool of healthy individuals. One protein, serum albumin, was found overexpressed in 70% of the patients when the equalized proteome of the healthy pool was compared with the equalized proteome of the LUTS patients. The pathways modified by the proteins differentially expressed were analyzed using Cytoscape. The method here presented is fast, cheap, of easy application and it matches the analytical minimalism rules as outlined by Halls. Orthogonal validation was done using western-blot. Overall, DTT-based protein equalization is a promising methodology in bladder cancer research. Copyright © 2017 Elsevier B.V. All rights reserved.

Electronic and Chemical Properties of a Surface-Terminated Screw Dislocation in MgO

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

Mckenna, Keith P.

2013-12-18

Dislocations represent an important and ubiquitous class of topological defect found at the surfaces of metal oxide materials. They are thought to influence processes as diverse as crystal growth, corrosion, charge trapping, luminescence, molecular adsorption and catalytic activity, however, their electronic and chemical properties remain poorly understood. Here, through a detailed first principles investigation into the properties of a surface terminated screw dislocation in MgO we provide atomistic insight into these issues. We show that surface dislocations can exhibit intriguing electron trapping properties which are important for understanding the chemical and electronic characteristics of oxide surfaces. The results presented inmore » this article taken together with recent experimental reports show that surface dislocations can be equally as important as more commonly considered surface defects, such as steps, kinks and vacanies, but are now just beginning to be understood.« less

Indoor air pollutants from household-product sources: Project report

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

Sack, T.M.; Steele, D.H.

1991-09-01

A Gas Chromatography/Mass Spectrometry (GS/MS) data base obtained during the analysis of 1,159 household products for six common chlorocarbon solvents has been reanalyzed for the presence and concentration of 25 additional chemicals. Using computerized GS/MS software, 1,043 of the original GC/MS data files were recovered and analyzed for the presence of the additional chemicals. Of the 25 additional chemicals, those found most frequently in the household products include acetone (315 products), 2-butanone (200 products), methylcyclohexane (150 products), toluene (488 products), ethylbenzene (157 products), m-xylene (101 products), and o.p-xylene (93 products). A total of 63.6% of the products analyzed in themore » study contained one or more of the 25 additional analytes at concentrations greater than or equal to 0.1% by weight. The quantitative information presented in the report is also available on diskette in a spreadsheet format.« less

Method of measurement in biological systems

DOEpatents

Turteltaub, K.W.; Vogel, J.S.; Felton, J.S.; Gledhill, B.L.: Davis, J.C.; Stanker, L.H.

1993-05-11

A method is disclosed of quantifying molecules in biological substances, comprising: selecting a biological host in which radioisotopes are present in concentrations equal to or less than those in the ambient biosphere; preparing a long-lived radioisotope labeled reactive chemical specie; administering the chemical specie to the biological host in doses sufficiently low to avoid significant overt damage to the biological system; allowing a period of time to elapse sufficient for dissemination and interaction of the chemical specie with the host throughout the biological system of the host; isolating a reacted fraction of the biological substance from the host in a manner sufficient to avoid contamination of the substance from extraneous sources; converting the fraction of biological substance by suitable means to a material which efficiently produces charged ions in at least one of several possible ion sources without introduction of significant isotopic fractionation; and measuring the radioisotope concentration in the material by means of direct isotopic counting.

Electronic and Chemical Properties of a Surface-Terminated Screw Dislocation in MgO

PubMed Central

2013-01-01

Dislocations represent an important and ubiquitous class of topological defect found at the surfaces of metal oxide materials. They are thought to influence processes as diverse as crystal growth, corrosion, charge trapping, luminescence, molecular adsorption, and catalytic activity; however, their electronic and chemical properties remain poorly understood. Here, through a detailed first-principles investigation into the properties of a surface-terminated screw dislocation in MgO we provide atomistic insight into these issues. We show that surface dislocations can exhibit intriguing electron trapping properties which are important for understanding the chemical and electronic characteristics of oxide surfaces. The results presented in this article taken together with recent experimental reports show that surface dislocations can be equally as important as more commonly considered surface defects, such as steps, kinks, and vacancies, but are now just beginning to be understood. PMID:24279391

Coast Guard: Continued Improvements Needed to Address Potential Barriers to Equal Employment Opportunity

DTIC Science & Technology

2011-12-01

antidiscrimination statutes and EEOC regulations and directives, USCG’s policy provides that military equal opportunity policies are generally based upon...Legal Compliance. Agency head or designee is to certify to the EEOC that the agency is in full compliance with EEO laws, regulations , policy...followed EEO instructions regarding EEOC orders, regulations , and directives. For example, EEOC credited USCG for posting Notification and Federal

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

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

Franco-Pérez, Marco, E-mail: qimfranco@hotmail.com, E-mail: jlgm@xanum.uam.mx; Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1; Gázquez, José L., E-mail: qimfranco@hotmail.com, E-mail: jlgm@xanum.uam.mx

We extend the definition of the electronic chemical potential (μ{sub e}) and chemical hardness (η{sub e}) to finite temperatures by considering a reactive chemical species as a true open system to the exchange of electrons, working exclusively within the framework of the grand canonical ensemble. As in the zero temperature derivation of these descriptors, the response of a chemical reagent to electron-transfer is determined by the response of the (average) electronic energy of the system, and not by intrinsic thermodynamic properties like the chemical potential of the electron-reservoir which is, in general, different from the electronic chemical potential, μ{sub e}.more » Although the dependence of the electronic energy on electron number qualitatively resembles the piecewise-continuous straight-line profile for low electronic temperatures (up to ca. 5000 K), the introduction of the temperature as a free variable smoothens this profile, so that derivatives (of all orders) of the average electronic energy with respect to the average electron number exist and can be evaluated analytically. Assuming a three-state ensemble, well-known results for the electronic chemical potential at negative (−I), positive (−A), and zero values of the fractional charge (−(I + A)/2) are recovered. Similarly, in the zero temperature limit, the chemical hardness is formally expressed as a Dirac delta function in the particle number and satisfies the well-known reciprocity relation with the global softness.« less

Evaluating Pesticides for Carcinogenic Potential

EPA Pesticide Factsheets

EPA reviews pesticides for potential carcinogenicity. Learn about EPA's guidelines for evaluating a chemical's potential carcinogenicity and updates to EPA's guidelines to reflect increased understanding of ways chemicals may cause cancer.

Thermal Microstructural Stability of AZ31 Magnesium after Severe Plastic Deformation

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

Young, John P.; Askari, Hesam A.; Hovanski, Yuri

2015-03-01

Both equal channel angular pressing and friction stir processing have the ability to refine the grain size of twin roll cast AZ31 magnesium and potentially improve its superplastic properties. This work used isochronal and isothermal heat treatments to investigate the microstructural stability of twin roll cast, equal channel angular pressed and friction stir processed AZ31 magnesium. For both heat treatment conditions, it was found that the twin roll casted and equal channel angular pressed materials were more stable than the friction stir processed material. Calculations of the grain growth kinetics showed that severe plastic deformation processing decreased the activation energymore » for grain boundary motion with the equal channel angular pressed material having the greatest Q value of the severely plastically deformed materials and that increasing the tool travel speed of the friction stir processed material improved microstructural stability. The Hollomon-Jaffe parameter was found to be an accurate means of identifying the annealing conditions that will result in substantial grain growth and loss of potential superplastic properties in the severely plastically deformed materials. In addition, Humphreys’s model of cellular microstructural stability accurately predicted the relative microstructural stability of the severely plastically deformed materials and with some modification, closely predicted the maximum grain size ratio achieved by the severely plastically deformed materials.« less

High-Throughput Models for Exposure-Based Chemical ...

EPA Pesticide Factsheets

The United States Environmental Protection Agency (U.S. EPA) must characterize potential risks to human health and the environment associated with manufacture and use of thousands of chemicals. High-throughput screening (HTS) for biological activity allows the ToxCast research program to prioritize chemical inventories for potential hazard. Similar capabilities for estimating exposure potential would support rapid risk-based prioritization for chemicals with limited information; here, we propose a framework for high-throughput exposure assessment. To demonstrate application, an analysis was conducted that predicts human exposure potential for chemicals and estimates uncertainty in these predictions by comparison to biomonitoring data. We evaluated 1936 chemicals using far-field mass balance human exposure models (USEtox and RAIDAR) and an indicator for indoor and/or consumer use. These predictions were compared to exposures inferred by Bayesian analysis from urine concentrations for 82 chemicals reported in the National Health and Nutrition Examination Survey (NHANES). Joint regression on all factors provided a calibrated consensus prediction, the variance of which serves as an empirical determination of uncertainty for prioritization on absolute exposure potential. Information on use was found to be most predictive; generally, chemicals above the limit of detection in NHANES had consumer/indoor use. Coupled with hazard HTS, exposure HTS can place risk earlie

QCD inequalities for the nucleon mass and the free energy of baryonic matter.

PubMed

Cohen, Thomas D

2003-07-18

The positivity of the integrand of certain Euclidean space functional integrals for two flavor QCD with degenerate quark masses implies that the free energy per unit volume for QCD with a baryon chemical potential mu(B) (and zero isospin chemical potential) is greater than the free energy with an isospin chemical potential mu(I)=(2 mu(B)/N(c)) (and zero baryon chemical potential). The same result applies to QCD with any number of heavy flavors in addition to the two light flavors so long as the chemical potential is understood as applying to the light quark contributions to the baryon number. This relation implies a bound on the nucleon mass: there exists a particle X in QCD (presumably the pion) such that M(N)> or =(N(c) m(X)/2 I(X)) where m(X) is the mass of the particle and I(X) is its isospin.

Operculum bone carp (cyprinus carprio sp.) scaffold is a new potential xenograft material: a preliminary study

NASA Astrophysics Data System (ADS)

Kartiwa, A.; Abbas, B.; Pandansari, P.; Prahasta, A.; Nandini, M.; Fadhlillah, M.; Subroto, T.; Panigoro, R.

2017-02-01

Orbital floor fracture with extensive bone loss, would cause herniation of the orbital tissue into the maxillary sinus. Graft implantation should be done on the orbital fracture with extensive bone loss. Different types of grafts have their own characteristics and advantages. Xenograft has been widely studied for use in bone defects. This study was to investigate cyprinus carprio sp. opercula bone as a potential xenograft. The aim of this study was to investigate based on EDS chemical analysis using a ZAF Standardless Method of Quantitative Analysis (Oxide) and SEM examination conducted in the laboratory of Mathematics, Institute of Technology Bandung. Particularly the mass ratio of Ca and P (5.8/3:47), the result is 1.67. This is equivalent to the stoichiometric Hydroxyapatite (HA) (Aoki H, 1991, Science and medical applications of hydroxyapatite, Tokyo: Institute for Medical and Engineering, Tokyo Medical and Dental University). C N O that there is an element of protein/amino acid collagen compound, serves as a matrix together with HA. As shown in the SEM analysis that the matrix is a porous sheet-shaped (oval) that interconnect with each other, which is good scaffold. The pore is composed of large pores >200 microns and smaller pores between the large pores with a size smaller or equal to 10 microns that can serve for the attachment of osteoblast cell. In conclusion, Opercula bone carp (cyprinus carprio sp.) scaffold could be a new potential xenograft material.

The formation and analysis of a 5 deg equal area block terrestrial gravity field

NASA Technical Reports Server (NTRS)

Rapp, R. H.

1972-01-01

A set of 23,355 1 degree x 1 degree mean free air anomalies were used to predict a set of 5 degree equal area anomalies and their standard errors. Using the 1 degree data incorporating geophysically predicted values of ACIC, 1283 5 degree blocks were computed. Excluding the geophysically predicted anomalies 1249 blocks were computed. The 1 degree data were also used to compute covariance functions and the equatorial gravity and flattening implied by this data. The predicted anomalies were supplemented by model anomalies to form a complete 1654 global anomaly field. These data were used in a weighted least squares to determine potential coefficients to degree 15, and in a summation type formulation to determine potential coefficients to degree 25. These potential coefficients sets are compared to recent satellite determinations.

Measuring Interfacial Tension Between Immiscible Liquids

NASA Technical Reports Server (NTRS)

Rashidnia, Nasser; Balasubramaniam, R.; Delsignore, David M.

1995-01-01

Glass capillary tube technique measures interfacial tension between two immiscible liquids. Yields useful data over fairly wide range of interfacial tensions, both for pairs of liquids having equal densities and pairs of liquids having unequal densities. Data on interfacial tensions important in diverse industrial chemical applications, including enhanced extraction of oil; printing; processing foods; and manufacture of paper, emulsions, foams, aerosols, detergents, gel encapsulants, coating materials, fertilizers, pesticides, and cosmetics.

Evaluating Naturally Durable Wood Species for Repair and Rehabilitation of Above-Ground Components of Covered Bridges

Treesearch

Grant T. Kirker; Carol A. Clausen; A. B Blodgett; Stan T. Lebow

2013-01-01

More than 1,500 covered bridges remain in the United States. They are a unique part of our history; thus, replacement of bridge components is an equally important part of preserving this uncommon style of craftsmanship. The goal of this project was to evaluate seven wood species for their durability in above-ground field exposure. Chemical analysis was also conducted...

Pulmonary function in relation to total dust exposure at a bauxite refinery and alumina-based chemical products plant.

PubMed

Townsend, M C; Enterline, P E; Sussman, N B; Bonney, T B; Rippey, L L

1985-12-01

A cross-sectional study of 1,142 male employees at the Arkansas Operations of a large aluminum production company examined the effect on pulmonary function of chronic exposure to total dust produced in the mining and refining of bauxite and the production of alumina chemicals. Never smokers, ex-smokers, and current smokers were analyzed separately. Among never smokers, a pattern of decreasing FEV1 was observed in relation to increasing duration and cumulative total dust exposure. Among never smokers with cumulative total dust exposures of greater than or equal to 100 mg/m3 yr and greater than or equal to 20 yr of exposure, there was a mean reduction from the predicted FEV1 of 0.29 to 0.39 L, in addition to a 3- to 4-fold excess of observed/expected numbers of subjects with FEV1 less than 80% of predicted. These results were observed relative to an external and an internal comparison group. Among current smokers, the deviations from predicted and the excess numbers of subjects with FEV1 less than 80% of predicted were larger in all exposure groups than for the never smokers. However, the quality of the smoking data was inadequate to allow separation of the effects of smoking and dust exposure.

The structure of premixed particle-cloud flames

NASA Technical Reports Server (NTRS)

Seshadri, K.; Berlad, A. L.; Tangirala, V.

1992-01-01

The structure of premixed flames propagating in combustible systems, containing uniformly distributed volatile fuel particles, in an oxidizing gas mixture, is analyzed. It is presumed that the fuel particles vaporize first to yield a gaseous fuel of known chemical structure, which is subsequently oxidized in the gas phase. The analysis is performed in the asymptotic limit, where the value of the characteristic Zeldovich number, based on the gas-phase oxidation of the gaseous fuel is large, and for values of phi(u) greater than or equal to 1.0, where phi(u) is the equivalence ratio based on the fuel available in the fuel particles. The structure of the flame is presumed to consist of a preheat vaporization zone where the rate of the gas-phase chemical reaction is small, a reaction zone where convection and the rate of vaporization of the fuel particles are small and a convection zone where diffusive terms in the conservation equations are small. For given values phi(u) the analysis yields results for the burning velocity and phi(g) where phi(g) is the effective equivalence ratio in the reaction zone. The analysis shows that even though phi(u) greater than or equal to 1.0, for certain cases the calculated value of phi(g) is less than unity. This prediction is in agreement with experimental observations.

Core thermal response and hydrogen generation of the N Reactor hydrogen mitigation design basis accident

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

White, M.D.; Lombardo, N.J.; Heard, F.J.

1988-04-01

Calculations were performed to determine core heatup, core damage, and subsequent hydrogen production of a hypothetical loss-of-cooling accident at the Department of Energy's N Reactor. The thermal transient response of the reactor core was solved using the TRUMP-BD computer program. Estimates of whole-core thermal damage and hydrogen production were made by weighting the results of multiple half-length pressure tube simulations at various power levels. The Baker-Just and Wilson parabolic rate equations for the metal-water chemical reactions modeled the key phenomena of chemical energy and hydrogen evolution. Unlimited steam was assumed available for continuous oxidation of exposed Zircaloy-2 surfaces and formore » uranium metal with fuel cladding beyond the failure temperature (1038 C). Intact fuel geometry was modeled. Maximum fuel temperatures (1181 C) in the cooled central regions of the core were predicted to occur one-half hour into the accident scenario. Maximum fuel temperatures of 1447 C occurred in the core GSCS-regions at the end of the 10-h transient. After 10-h 26% of the fuel inventory was predicted to have failed. Peak hydrogen evolution equaled 42 g/s, while 10-h integrated hydrogen evolution equaled 167 kg. 12 refs., 12 figs., 2 tabs.« less

Conversion of type of quantum well structure

NASA Technical Reports Server (NTRS)

Ning, Cun-Zheng (Inventor)

2007-01-01

A method for converting a Type 2 quantum well semiconductor material to a Type 1 material. A second layer of undoped material is placed between first and third layers of selectively doped material, which are separated from the second layer by undoped layers having small widths. Doping profiles are chosen so that a first electrical potential increment across a first layer-second layer interface is equal to a first selected value and/or a second electrical potential increment across a second layer-third layer interface is equal to a second selected value. The semiconductor structure thus produced is useful as a laser material and as an incident light detector material in various wavelength regions, such as a mid-infrared region.

Conversion of Type of Quantum Well Structure

NASA Technical Reports Server (NTRS)

Ning, Cun-Zheng (Inventor)

2007-01-01

A method for converting a Type 2 quantum well semiconductor material to a Type 1 material. A second layer of undoped material is placed between first and third layers of selectively doped material, which are separated from the second layer by undoped layers having small widths. Doping profiles are chosen so that a first electrical potential increment across a first layer-second layer interface is equal to a first selected value and/or a second electrical potential increment across a second layer-third layer interface is equal to a second selected value. The semiconductor structure thus produced is useful as a laser material and as an incident light detector material in various wavelength regions, such as a mid-infrared region.

Optical Studies of Nd-doped benzil, a potential luminescent and laser material

NASA Astrophysics Data System (ADS)

Noginov, M. A.; Curley, M.; Noginova, N.; Wang, W. S.; Aggarwal, M. D.

1998-08-01

Neodymium-doped benzil crystals have been synthesized and characterized for their absorption, emission, and kinetics properties. From Judd Ofelt analysis, the radiative decay time of Nd emission (peaking at 1055 nm) is estimated to be equal to 441 s. The experimental Nd lifetime (under Ar laser excitation) is equal to 19 s. The broad emission band centered at approximately 700 nm ( decay 15 ns) and the Raman scattering with characteristic frequency shift of 1600 cm 1 have been observed at excitation of benzil with 532-nm Q -switched laser pulses. We show that rare-earth-doped benzil can be considered as a potential candidate for luminescent and solid-state laser material.

Optical Studies of Nd-doped benzil, a potential luminescent and laser material.

PubMed

Noginov, M A; Curley, M; Noginova, N; Wang, W S; Aggarwal, M D

1998-08-20

Neodymium-doped benzil crystals have been synthesized and characterized for their absorption, emission, and kinetics properties. From Judd-Ofelt analysis, the radiative decay time of Nd emission (peaking at 1055 nm) is estimated to be equal to 441 mus. The experimental Nd lifetime (under Ar+ laser excitation) is equal to 19 mus. The broad emission band centered at approximately 700 nm (tau(decay) approximately 15 ns) and the Raman scattering with characteristic frequency shift of 1600 cm(-1) have been observed at excitation of benzil with 532-nm Q-switched laser pulses. We show that rare-earth-doped benzil can be considered as a potential candidate for luminescent and solid-state laser material.

The causes and prevention of cancer: the role of environment.

PubMed

Ames, B N; Gold, L S

1998-01-01

The idea that synthetic chemicals such as DDT are major contributors to human cancer has been inspired, in part, by Rachel Carson's passionate book, Silent Spring. This chapter discusses evidence showing why this is not true. We also review research on the causes of cancer, and show why much cancer is preventable. Epidemiological evidence indicates several factors likely to have a major effect on reducing rates of cancer: reduction of smoking, increased consumption of fruits and vegetables, and control of infections. Other factors are avoidance of intense sun exposure, increases in physical activity, and reduction of alcohol consumption and possibly red meat. Already, risks of many forms of cancer can be reduced and the potential for further reductions is great. If lung cancer (which is primarily due to smoking) is excluded, cancer death rates are decreasing in the United States for all other cancers combined. Pollution appears to account for less than 1% of human cancer; yet public concern and resource allocation for chemical pollution are very high, in good part because of the use of animal cancer tests in cancer risk assessment. Animal cancer tests, which are done at the maximum tolerated dose (MTD), are being misinterpreted to mean that low doses of synthetic chemicals and industrial pollutants are relevant to human cancer. About half of the chemicals tested, whether synthetic or natural, are carcinogenic to rodents at these high doses. A plausible explanation for the high frequency of positive results is that testing at the MTD frequently can cause chronic cell killing and consequent cell replacement, a risk factor for cancer that can be limited to high doses. Ignoring this greatly exaggerates risks. Scientists must determine mechanisms of carcinogenesis for each substance and revise acceptable dose levels as understanding advances. The vast bulk of chemicals ingested by humans is natural. For example, 99.99% of the pesticides we eat are naturally present in plants to ward off insects and other predators. Half of these natural pesticides tested at the MTD are rodent carcinogens. Reducing exposure to the 0.01% that are synthetic will not reduce cancer rates. On the contrary, although fruits and vegetables contain a wide variety of naturally-occurring chemicals that are rodent carcinogens, inadequate consumption of fruits and vegetables doubles the human cancer risk for most types of cancer. Making them more expensive by reducing synthetic pesticide use will increase cancer. Humans also ingest large numbers of natural chemicals from cooking food. Over a thousand chemicals have been reported in roasted coffee: more than half of those tested (19/28) are rodent carcinogens. There are more rodent carcinogens in a single cup of coffee than potentially carcinogenic pesticide residues in the average American diet in a year, and there are still a thousand chemicals left to test in roasted coffee. This does not mean that coffee is dangerous but rather that animal cancer tests and worst-case risk assessment, build in enormous safety factors and should not be considered true risks. The reason humans can eat the tremendous variety of natural chemical "rodent carcinogens" is that humans, like other animals, are extremely well protected by many general defense enzymes, most of which are inducible (i.e., whenever a defense enzyme is in use, more of it is made). Since the defense enzymes are equally effective against natural and synthetic chemicals one does not expect, nor does one find, a general difference between synthetic and natural chemicals in ability to cause cancer in high-dose rodent tests. The idea that there is an epidemic of human cancer caused by synthetic industrial chemicals is false. In addition, there is a steady rise in life expectancy in the developed countries. Linear extrapolation from the maximum tolerated dose in rodents to low level exposure in humans has led to grossly exaggerated mortality forecasts. Such extrapo

Gender differences in public and private drinking contexts: a multi-level GENACIS analysis.

PubMed

Bond, Jason C; Roberts, Sarah C M; Greenfield, Thomas K; Korcha, Rachael; Ye, Yu; Nayak, Madhabika B

2010-05-01

This multi-national study hypothesized that higher levels of country-level gender equality would predict smaller differences in the frequency of women's compared to men's drinking in public (like bars and restaurants) settings and possibly private (home or party) settings. GENACIS project survey data with drinking contexts included 22 countries in Europe (8); the Americas (7); Asia (3); Australasia (2), and Africa (2), analyzed using hierarchical linear models (individuals nested within country). Age, gender and marital status were individual predictors; country-level gender equality as well as equality in economic participation, education, and political participation, and reproductive autonomy and context of violence against women measures were country-level variables. In separate models, more reproductive autonomy, economic participation, and educational attainment and less violence against women predicted smaller differences in drinking in public settings. Once controlling for country-level economic status, only equality in economic participation predicted the size of the gender difference. Most country-level variables did not explain the gender difference in frequency of drinking in private settings. Where gender equality predicted this difference, the direction of the findings was opposite from the direction in public settings, with more equality predicting a larger gender difference, although this relationship was no longer significant after controlling for country-level economic status. Findings suggest that country-level gender equality may influence gender differences in drinking. However, the effects of gender equality on drinking may depend on the specific alcohol measure, in this case drinking context, as well as on the aspect of gender equality considered. Similar studies that use only global measures of gender equality may miss key relationships. We consider potential implications for alcohol related consequences, policy and public health.

Novel quantitative methods for characterization of chemical induced functional alteration in developing neuronal cultures

EPA Science Inventory

ABSTRACT BODY: Thousands of chemicals lack adequate testing for adverse effects on nervous system development, stimulating research into alternative methods to screen chemicals for potential developmental neurotoxicity. Microelectrode arrays (MEA) collect action potential spiking...

Environmental Chemicals and Aging.

PubMed

Pearson, Brandon L; Ehninger, Dan

2017-03-01

Innovations in agriculture and medicine as well as industrial and domestic technologies are essential for the growing and aging global population. These advances generally require the use of novel natural or synthetic chemical agents with the potential to affect human health. Here, we attempt to highlight environmental chemicals and select drugs with the potential to exacerbate aging by directly affecting molecular aging cascades focusing particular attention on the brain. Finally, we call attention to some potential fruitful areas of research, particularly with advanced molecular profiling that could aid in prevention or mitigation of environmental chemical toxic influences in the periphery and the brain. We briefly summarize new research and highlight a recent study designed to prospectively identify agrochemicals with the potential to induce neurological diseases and place these discoveries into the already rich neurodegeneration and aging literature. Collectively, the research reviewed briefly here highlight chemicals with the true potential to accelerate aging, particularly in the brain, by eliciting elevated free radical stress and mitochondrial dysfunction. We make general recommendations about improved methodological approaches toward identification and regulation of chemicals that are gerontogenic to the brain.

Potentiation of Chemical Ototoxicity by Noise

PubMed Central

Steyger, Peter S.

2010-01-01

High-intensity and/or prolonged exposure to noise causes temporary or permanent threshold shifts in auditory perception. Occupational exposure to solvents or administration of clinically important drugs, such as aminoglycoside antibiotics and cisplatin, also can induce permanent hearing loss. The mechanisms by which these ototoxic insults cause auditory dysfunction are still being unraveled, yet they share common sequelae, particularly generation of reactive oxygen species, that ultimately lead to hearing loss and deafness. Individuals are frequently exposed to ototoxic chemical contaminants (e.g., fuel) and noise simultaneously in a variety of work and recreational environments. Does simultaneous exposure to chemical ototoxins and noise potentiate auditory dysfunction? Exposure to solvent vapor in noisy environments potentiates the permanent threshold shifts induced by noise alone. Moderate noise levels potentiate both aminoglycoside- and cisplatin-induced ototoxicity in both rate of onset and in severity of auditory dysfunction. Thus, simultaneous exposure to chemical ototoxins and moderate levels of noise can potentiate auditory dysfunction. Preventing the ototoxic synergy of noise and chemical ototoxins requires removing exposure to ototoxins and/or attenuating noise exposure levels when chemical ototoxins are present. PMID:20523755

Quantification of chemical contaminants in the paper and board fractions of municipal solid waste.

PubMed

Pivnenko, K; Olsson, M E; Götze, R; Eriksson, E; Astrup, T F

2016-05-01

Chemicals are used in materials as additives in order to improve the performance of the material or the production process itself. The presence of these chemicals in recyclable waste materials may potentially affect the recyclability of the materials. The addition of chemicals may vary depending on the production technology or the potential end-use of the material. Paper has been previously shown to potentially contain a large variety of chemicals. Quantitative data on the presence of chemicals in paper are necessary for appropriate waste paper management, including the recycling and re-processing of paper. However, a lack of quantitative data on the presence of chemicals in paper is evident in the literature. The aim of the present work is to quantify the presence of selected chemicals in waste paper derived from households. Samples of paper and board were collected from Danish households, including both residual and source-segregated materials, which were disposed of (e.g., through incineration) and recycled, respectively. The concentration of selected chemicals was quantified for all of the samples. The quantified chemicals included mineral oil hydrocarbons, phthalates, phenols, polychlorinated biphenyls, and selected toxic metals (Cd, Co, Cr, Cu, Ni, and Pb). The results suggest large variations in the concentration of chemicals depending on the waste paper fraction analysed. Research on the fate of chemicals in waste recycling and potential problem mitigation measures should be focused on in further studies. Copyright © 2016 Elsevier Ltd. All rights reserved.

Oxygen isotope perspective on crustal evolution on early Earth: A record of Precambrian shales with emphasis on Paleoproterozoic glaciations and Great Oxygenation Event

NASA Astrophysics Data System (ADS)

Bindeman, I. N.; Bekker, A.; Zakharov, D. O.

2016-03-01

We present stable isotope and chemical data for 206 Precambrian bulk shale and tillite samples that were collected mostly from drillholes on all continents and span the age range from 0.5 to 3.5 Ga with a dense coverage for 2.5-2.2 Ga time interval when Earth experienced four Snowball Earth glaciations and the irreversible rise in atmospheric O2. We observe significant, downward shift of several ‰ and a smaller range of δ18 O values (7 to 9‰) in shales that are associated with the Paleoproterozoic and, potentially, Neoproterozoic glaciations. The Paleoproterozoic samples consist of more than 50% mica minerals and have equal or higher chemical index of alteration than overlying and underlying formations and thus underwent equal or greater degrees of chemical weathering. Their pervasively low δ18 O and δD (down to - 85 ‰) values provide strong evidence of alteration and diagenesis in contact with ultra-low δ18 O glacial meltwaters in lacustrine, deltaic or periglacial lake (sikussak-type) environments associated with the Paleoproterozoic glaciations. The δDsilicate values for the rest of Precambrian shales range from -75 to - 50 ‰ and are comparable to those for Phanerozoic and Archean shales. Likewise, these samples have similar ranges in δ13Corg values (-23 to - 33 ‰ PDB) and Corg content (0.0 to 10 wt%) to Phanerozoic shales. Precambrian shales have a large range of δ18 O values comparable to that of the Phanerozoic shales in each age group and formation, suggesting similar variability in the provenance and intensity of chemical weathering, except for the earliest 3.3-3.5 Ga Archean shales, which have consistently lower δ18 O values. Moreover, Paleoproterozoic shales that bracket in age the Great Oxidation Event (GOE) overlap in δ18 O values. Absence of a step-wise increase in δ18 O and δD values suggests that despite the first-order change in the composition of the atmosphere, weathering cycle was not dramatically affected by the GOE at ∼2.4-2.3 Ga. Shales do not show comparable δ18 O rise in the early Phanerozoic as is observed in the coeval δ18 O trends for cherts and carbonates. There is however a sharp increase in the average δ18 O value from the Early Archean to the Late Archean followed by a progressively decelerating increase into the Phanerozoic. This decelerating increase with time likely reflects declining contribution of mantle-extracted, normal-δ18 O crust and lends support to crustal maturation and increasing 18O sequestration into the crust and recycling of high-δ18 O (and 87Sr/86Sr) sedimentary rocks. This secular increase in the δ18 O composition of the continental crust could have also had a mild effect on seawater δ18 O composition.

Exploring consumer pathways and patterns of use for ...

EPA Pesticide Factsheets

Background: Humans may be exposed to thousands of chemicals through contact in the workplace, home, and via air, water, food, and soil. A major challenge is estimating exposures to these chemicals, which requires understanding potential exposure routes directly related to how chemicals are used. Objectives: We aimed to assign “use categories” to a database of chemicals, including ingredients in consumer products, to help prioritize which chemicals will be given more scrutiny relative to human exposure potential and target populations. The goal was to identify (a) human activities that result in increased chemical exposure while (b) simplifying the dimensionality of hazard assessment for risk characterization. Methods: Major data sources on consumer- and industrial-process based chemical uses were compiled from multiple countries, including from regulatory agencies, manufacturers, and retailers. The resulting categorical chemical use and functional information are presented through the Chemical/Product Categories Database (CPCat). Results: CPCat contains information on 43,596 unique chemicals mapped to 833 terms categorizing their usage or function. Examples presented demonstrate potential applications of the CPCat database, including the identification of chemicals to which children may be exposed (including those that are not identified on product ingredient labels), and prioritization of chemicals for toxicity screening. The CPCat database is availabl

Selective chemical detection by energy modulation of sensors

DOEpatents

Stetter, J.R.; Otagawa, T.

1991-09-10

A portable instrument for use in the field in detecting, identifying, and quantifying a component of a sampled fluid includes a sensor which chemically reacts with the component of interest or a derivative thereof, an electrical heating filament for heating the sample before it is applied to the sensor, and modulator for continuously varying the temperature of the filament (and hence the reaction rate) between two values sufficient to produce the chemical reaction. In response to this thermal modulation, the sensor produces a modulated output signal, the modulation of which is a function of the activation energy of the chemical reaction, which activation energy is specific to the particular component of interest and its concentration. Microprocessor which compares the modulated output signal with standard responses for a plurality of components to identify and quantify the particular component of interest. In particular, the concentration of the component of interest is proportional to the amplitude of the modulated output signal, while the identifying activation output energy of the chemical interaction indicative of that component is proportional to a normalized parameter equal to the peak-to-peak amplitude divided by the height of the upper peaks above a base line signal level. 5 figures.

Selective chemical detection by energy modulation of sensors

DOEpatents

Stetter, Joseph R.; Otagawa, Takaaki

1991-01-01

A portable instrument for use in the field in detecting, identifying, and quantifying a component of a sampled fluid includes a sensor which chemically reacts with the component of interest or a derivative thereof, an electrical heating filament for heating the sample before it is applied to the sensor, and modulator for continuously varying the temperature of the filament (and hence the reaction rate) between two values sufficient to produce the chemical reaction. In response to this thermal modulation, the sensor produces a modulated output signal, the modulation of which is a function of the activation energy of the chemical reaction, which activation energy is specific to the particular component of interest and its concentration. Microprocessor which compares the modulated output signal with standard responses for a plurality of components to identify and quantify the particular component of interest. In particular, the concentration of the component of interest is proportional to the amplitude of the modulated output signal, while the identifying activation output energy of the chemical interaction indicative of that component is proportional to a normalized parameter equal to the peak-to-peak amplitude divided by the height of the upper peaks above a base line signal level.

Turbulence interacting with chemical kinetics in airbreathing combustion of ducted rockets

NASA Astrophysics Data System (ADS)

Chung, T. J.; Yoon, W. S.

1992-10-01

Physical interactions between turbulence and shock waves are very complex phenomena. If these interactions take place in chemically reacting flows the degree of complexity increases dramatically. Examples of applications may be cited in the area of supersonic combustion, in which the controlled generation of turbulence and/or large scale vortices in the mixing and flame holding zones is crucial for efficient combustion. Equally important, shock waves interacting with turbulence and chemical reactions affect the combustor flowfield resulting in enhanced relaxation and chemical reaction rates. Chemical reactions in turn contribute to dispersion of shock waves and reduction of turbulent kinetic energies. Computational schemes to address these physical phenomena must be capable of resolving various length and time scales. These scales are widely disparate and the most optimum approach is found in explicit/ implicit adjustable schemes for the Navier-Stokes solver. This is accomplished by means of the generalized Taylor-Galerkin (GTG) finite element formulations. Adaptive meshes are used in order to assure efficiency and accuracy of solutions. Various benchmark problems are presented for illustration of the theory and applications. Geometries of ducted rockets, supersonic diffusers, flame holders, and hypersonic inlets are included. Merits of proposed schemes are demonstrated through these example problems.

The Optical, Chemical, and Molecular Dissolved Organic Matter Succession Along a Boreal Soil-Stream-River Continuum

NASA Astrophysics Data System (ADS)

Hutchins, Ryan H. S.; Aukes, Pieter; Schiff, Sherry L.; Dittmar, Thorsten; Prairie, Yves T.; del Giorgio, Paul A.

2017-11-01

Soils export large amounts of organic matter to rivers, and there are still major uncertainties concerning the composition and reactivity of this material and its fate within the fluvial network. Here we reconstructed the pattern of movement and processing of dissolved organic matter (DOM) along a soil-stream-river continuum under summer baseflow conditions in a boreal region of Québec (Canada), using a combination of fluorescence spectra, size exclusion chromatography and ultrahigh resolution mass spectrometry. Our results show that there is a clear sequence of selective DOM degradation along the soil-stream-river continuum, which results in pronounced compositional shifts downstream. The soil-stream interface was a hot spot of DOM degradation, where biopolymers and low molecular weight (LMW) compounds were selectively removed. In contrast, processing in the stream channel was dominated by the degradation of humic-like aromatic DOM, likely driven by photolysis, with little further degradation of either biopolymers or LMW compounds. Overall, there was a high degree of coherence between the patterns observed in DOM chemical composition, optical properties, and molecular profiles, and none of these approaches pointed to measurable production of new DOM components, suggesting that the DOM pools removed during transit were likely mineralized to CO2. Our first order estimates suggest that rates of soil-derived DOM mineralization could potentially sustain over half of the measured CO2 emissions from this stream network, with mineralization of biopolymers and humic substances contributing roughly equally to these fluvial emissions.

The Effect of Moisture on the Hydrolysis of Basic Salts.

PubMed

Shi, Xiaoyang; Xiao, Hang; Chen, Xi; Lackner, Klaus S

2016-12-19

A great deal of information exists concerning the hydration of ions in bulk water. Much less noticeable, but equally ubiquitous is the hydration of ions holding on to several water molecules in nanoscopic pores or in natural air at low relative humidity. Such hydration of ions with a high ratio of ions to water molecules (up to 1:1) are essential in determining the energetics of many physical and chemical systems. Herein, we present a quantitative analysis of the energetics of ion hydration in nanopores based on molecular modeling of a series of basic salts associated with different numbers of water molecules. The results show that the degree of hydrolysis of basic salts in the presence of a few water molecules is significantly different from that in bulk water. The reduced availability of water molecules promotes the hydrolysis of divalent and trivalent basic ions (S 2 - , CO 3 2- , SO 3 2- , HPO 4 2- , SO 4 2- , PO 4 3- ), which produces lower valent ions (HS - , HCO 3 - , HSO 3 - , H 2 PO 4 - , HSO 4 - , HPO 4 2- ) and OH - ions. However, reducing the availability of water inhibits the hydrolysis of monovalent basic ions (CN - , HS - ). This finding sheds some light on a vast number of chemical processes in the atmosphere and on solid porous surfaces. The discovery has wide potential applications including designing efficient absorbents for acidic gases. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Can a fermentation gas mainly produced by rumen Isotrichidae ciliates be a potential source of biohydrogen and a fuel for a chemical fuel cell?

PubMed

Piela, Piotr; Michałowski, Tadeusz; Miltko, Renata; Szewczyk, Krzysztof; Sikora, Radosław; Grzesiuk, Elzbieta; Sikora, Anna

2010-07-01

Bacteria, fungi and protozoa inhabiting the rumen, the largest chamber of the ruminants' stomach, release large quantities of hydrogen during the fermentation of carbohydrates. The hydrogen is used by coexisting methanogens to produce methane in energy-yielding processes. This work shows, for the first time, a fundamental possibility of using a hydrogen-rich fermentation gas produced by selected rumen ciliates to feed a low-temperature hydrogen fuel cell. A biohydrogen fuel cell (BHFC) was constructed consisting of (i) a bioreactor, in which a hydrogen-rich gas was produced from glucose by rumen ciliates, mainly of the Isotrichidae family, deprived of intra- and extracellular bacteria, methanogens, and fungi, and (ii) a chemical fuel cell of the polymer-electrolyte type (PEFC). The fuel cell was used as a tester of the technical applicability of the fermentation gas produced by the rumen ciliates for power generation. The average estimated hydrogen yield was ca. 1.15 mol H2 per mol of fermented glucose. The BHFC performance was equal to the performance of the PEFC running on pure hydrogen. No fuel cell poisoning effects were detected. A maximum power density of 1.66 kW/m2 (PEFC geometric area) was obtained at room temperature. The maximum volumetric power density was 128 W/m3 but the coulombic efficiency was only ca. 3.8%. The configuration of the bioreactor limited the continuous operation time of this BHFC to ca. 14 hours.

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

EPA Science Inventory

Humans potentially are exposed to thousands of man-made chemicals in the environment. Some chemicals mimic natural endocrine hormones and, thus, have the potential to be endocrine disruptors. Many of these chemicals never have been tested for their ability to interact with the es...

Estimating the Potential Toxicity of Chemicals Associated with Hydraulic Fracturing Operations Using Quantitative Structure-Activity Relationship Modeling

EPA Pesticide Factsheets

Researchers facilitated evaluation of chemicals that lack chronic oral toxicity values using a QSAR model to develop estimates of potential toxicity for chemicals used in HF fluids or found in flowback or produced water

Carbon Nanofibers Synthesized on Selective Substrates for Nonvolatile Memory and 3D Electronics

NASA Technical Reports Server (NTRS)

Kaul, Anupama B.; Khan, Abdur R.

2011-01-01

A plasma-enhanced chemical vapor deposition (PECVD) growth technique has been developed where the choice of starting substrate was found to influence the electrical characteristics of the resulting carbon nanofiber (CNF) tubes. It has been determined that, if the tubes are grown on refractory metallic nitride substrates, then the resulting tubes formed with dc PECVD are also electrically conducting. Individual CNFs were formed by first patterning Ni catalyst islands using ebeam evaporation and liftoff. The CNFs were then synthesized using dc PECVD with C2H2:NH3 = [1:4] at 5 Torr and 700 C, and approximately equal to 200-W plasma power. Tubes were grown directly on degenerately doped silicon <100> substrates with resistivity rho approximately equal to 1-5 meterohm-centimeter, as well as NbTiN. The approximately equal to 200-nanometer thick refractory NbTiN deposited using magnetron sputtering had rho approximately equal to 113 microohm-centimeter and was also chemically compatible with CNF synthesis. The sample was then mounted on a 45 beveled Al holder, and placed inside a SEM (scanning electron microscope). A nanomanipulator probe stage was placed inside the SEM equipped with an electrical feed-through, where tungsten probes were used to make two-terminal electrical measurements with an HP 4156C parameter analyzer. The positive terminal nanoprobe was mechanically manipulated to physically contact an individual CNF grown directly on NbTiN as shown by the SEM image in the inset of figure (a), while the negative terminal was grounded to the substrate. This revealed the tube was electrically conductive, although measureable currents could not be detected until approximately equal to 6 V, after which point current increased sharply until compliance (approximately equal to 50 nA) was reached at approximately equal to 9.5 V. A native oxide on the tungsten probe tips may contribute to a tunnel barrier, which could be the reason for the suppressed transport at low biases. Currents up to approximately 100 nA could be cycled, which are likely to propagate via the tube surface, or sidewalls, rather than the body, which is shown by the I-V in figure (a). Electrical conduction via the sidewalls is a necessity for dc NEMS (nanoelectromechanical system) applications, more so than for the field emission applications of such tubes. During the tests, high conductivity was expected, because both probes were shorted to the substrate, as shown by curve 1 in the I-V characteristic in figure (b). When a tube grown on NbTiN was probed, the response was similar to the approximately equal to 100 nA and is represented by curve 2 in figure (b), which could be cycled and propagated via the tube surface or the sidewalls. However, no measureable currents for the tube grown directly on Si were observed as shown by curve 3 in figure (b), even after testing over a range of samples. This could arise from a dielectric coating on the sidewalls for tubes on Si. As a result of the directional nature of ion bombardment during dc PECVD, Si from the substrate is likely re-sputtered and possibly coats the sidewalls.

An Empirical Jet-Surface Interaction Noise Model with Temperature and Nozzle Aspect Ratio Effects

NASA Technical Reports Server (NTRS)

Brown, Cliff

2015-01-01

An empirical model for jet-surface interaction (JSI) noise produced by a round jet near a flat plate is described and the resulting model evaluated. The model covers unheated and hot jet conditions (1 less than or equal to jet total temperature ratio less than or equal to 2.7) in the subsonic range (0.5 less than or equal to M(sub a) less than or equal to 0.9), surface lengths 0.6 less than or equal to (axial distance from jet exit to surface trailing edge (inches)/nozzle exit diameter) less than or equal to 10, and surface standoff distances (0 less than or equal to (radial distance from jet lipline to surface (inches)/axial distance from jet exit to surface trailing edge (inches)) less than or equal to 1) using only second-order polynomials to provide predictable behavior. The JSI noise model is combined with an existing jet mixing noise model to produce exhaust noise predictions. Fit quality metrics and comparisons to between the predicted and experimental data indicate that the model is suitable for many system level studies. A first-order correction to the JSI source model that accounts for the effect of nozzle aspect ratio is also explored. This correction is based on changes to the potential core length and frequency scaling associated with rectangular nozzles up to 8:1 aspect ratio. However, more work is needed to refine these findings into a formal model.

Flare onset at sites of maximum magnetic shear

NASA Technical Reports Server (NTRS)

Hagyard, M. J.; Smith, J. B., Jr.

1988-01-01

Observations of the transverse component of the Sun's photospheric magnetic field obtained with the MSFC vector magnetograph show where the fields are nonpotential. The correlation was studied between locations of nonpotential fields and sites of flare onset for four different active regions. The details of the active region AR 4711 are outlined. Similar results are presented for three other regions: AR 2372 (April 1980), AR 2776 (November 1980), and AR 4474 (April 1984). For all four regions it is shown that flares initiate at sites on the magnetic neutral line where the local field deviates the most from the potential field. The results of this study suggest that flares are likely to erupt where the shear is equal to or greater than 85 degrees, the field is equal to or greater than 10000 G, and there is strong shear (equal to or greater then 80 degress) extending over a length equal to or greater than 8000 km.

Mainstreaming: The Promise and the Pitfalls.

ERIC Educational Resources Information Center

Longo, Paul

1982-01-01

Hails the potential that mainstreaming of the handicapped holds for developing individual potential and enhancing equal educational opportunity, but cautions that extensive retraining of staff and diversification of teaching strategies will be necessary if adequate implementation of Public Law 94-142 is to be achieved. (GC)

Chemical mixtures in untreated water from public-supply wells in the U.S. — Occurrence, composition, and potential toxicity

USGS Publications Warehouse

Toccalino, Patricia L.; Norman, Julia E.; Scott, Jonathon C.

2012-01-01

Chemical mixtures are prevalent in groundwater used for public water supply, but little is known about their potential health effects. As part of a large-scale ambient groundwater study, we evaluated chemical mixtures across multiple chemical classes, and included more chemical contaminants than in previous studies of mixtures in public-supply wells. We (1) assessed the occurrence of chemical mixtures in untreated source-water samples from public-supply wells, (2) determined the composition of the most frequently occurring mixtures, and (3) characterized the potential toxicity of mixtures using a new screening approach. The U.S. Geological Survey collected one untreated water sample from each of 383 public wells distributed across 35 states, and analyzed the samples for as many as 91 chemical contaminants. Concentrations of mixture components were compared to individual human-health benchmarks; the potential toxicity of mixtures was characterized by addition of benchmark-normalized component concentrations. Most samples (84%) contained mixtures of two or more contaminants, each at concentrations greater than one-tenth of individual benchmarks. The chemical mixtures that most frequently occurred and had the greatest potential toxicity primarily were composed of trace elements (including arsenic, strontium, or uranium), radon, or nitrate. Herbicides, disinfection by-products, and solvents were the most common organic contaminants in mixtures. The sum of benchmark-normalized concentrations was greater than 1 for 58% of samples, suggesting that there could be potential for mixtures toxicity in more than half of the public-well samples. Our findings can be used to help set priorities for groundwater monitoring and suggest future research directions for drinking-water treatment studies and for toxicity assessments of chemical mixtures in water resources.

Method And Apparatus For Detecting Chemical Binding

DOEpatents

Warner, Benjamin P.; Havrilla, George J.; Miller, Thomasin C.; Wells, Cyndi A.

2005-02-22

The method for screening binding between a target binder and potential pharmaceutical chemicals involves sending a solution (preferably an aqueous solution) of the target binder through a conduit to a size exclusion filter, the target binder being too large to pass through the size exclusion filter, and then sending a solution of one or more potential pharmaceutical chemicals (preferably an aqueous solution) through the same conduit to the size exclusion filter after target binder has collected on the filter. The potential pharmaceutical chemicals are small enough to pass through the filter. Afterwards, x-rays are sent from an x-ray source to the size exclusion filter, and if the potential pharmaceutical chemicals form a complex with the target binder, the complex produces an x-ray fluorescence signal having an intensity that indicates that a complex has formed.

Method and apparatus for detecting chemical binding

DOEpatents

Warner, Benjamin P [Los Alamos, NM; Havrilla, George J [Los Alamos, NM; Miller, Thomasin C [Los Alamos, NM; Wells, Cyndi A [Los Alamos, NM

2007-07-10

The method for screening binding between a target binder and potential pharmaceutical chemicals involves sending a solution (preferably an aqueous solution) of the target binder through a conduit to a size exclusion filter, the target binder being too large to pass through the size exclusion filter, and then sending a solution of one or more potential pharmaceutical chemicals (preferably an aqueous solution) through the same conduit to the size exclusion filter after target binder has collected on the filter. The potential pharmaceutical chemicals are small enough to pass through the filter. Afterwards, x-rays are sent from an x-ray source to the size exclusion filter, and if the potential pharmaceutical chemicals form a complex with the target binder, the complex produces an x-ray fluorescence signal having an intensity that indicates that a complex has formed.

Influence of non-migratory metal-chelating active packaging film on food quality: impact on physical and chemical stability of emulsions.

PubMed

Tian, Fang; Decker, Eric A; McClements, D Julian; Goddard, Julie M

2014-05-15

Previously, we developed a novel metal-chelating packaging film (PP-g-PAA) by grafting acrylic acid (AA) monomer from polypropylene (PP) film surface, and demonstrated its potential in controlling iron-promoted lipid oxidation. Herein, we further established the industrial practicality of this active film. Specifically, the influence of film surface area-to-product volume ratio (SA/V) and product pH on the application of the film was investigated using an oil-in-water emulsion system. The films equally inhibited lipid oxidation throughout the range of SA/V ratios tested (2-8 cm(2)/ml). PP-g-PAA films were most effective at pH 7.0, and the activity decreased with decreasing pH. The particle size examination of emulsions indicated no adverse influence from the active film on the stability of this emulsion system. FTIR analysis suggested a non-migratory nature of PP-g-PAA films. These results provide fundamental knowledge that will facilitate the application of this effective and economical active packaging film in the food industry. Copyright © 2013 Elsevier Ltd. All rights reserved.

Protactinium and the intersection of actinide and transition metal chemistry

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

Wilson, Richard E.; De Sio, Stephanie; Vallet, Valérie

The role of the 5f and 6d orbitals in the chemistry of the actinide elements has been of considerable interest since their discovery and synthesis. Relativistic effects cause the energetics of the 5f and 6d orbitals to change as the actinide series is traversed left to right imparting a rich and complex chemistry. The 5f and 6d atomic states cross in energy at protactinium (Pa), making it a potential intersection between transition metal and actinide chemistries. Herein, we report the synthesis of a Pa-peroxo cluster, A(6)(Pa4O(O-2)(6)F-12) [A = Rb, Cs, (CH3)(4)N], formed in pursuit of an actinide polyoxometalate. Quantum chemicalmore » calculations at the density functional theory level demonstrate equal 5f and 6d orbital participation in the chemistry of Pa and increasing 5f orbital participation for the heavier actinides. Periodic changes in orbital character to the bonding in the early actinides highlights the influence of the 5f orbitals in their reactivity and chemical structure.« less

Green synthesis of silver and copper nanoparticles using ascorbic acid and chitosan for antimicrobial applications.

PubMed

Zain, N Mat; Stapley, A G F; Shama, G

2014-11-04

Silver and copper nanoparticles were produced by chemical reduction of their respective nitrates by ascorbic acid in the presence of chitosan using microwave heating. Particle size was shown to increase by increasing the concentration of nitrate and reducing the chitosan concentration. Surface zeta potentials were positive for all nanoparticles produced and these varied from 27.8 to 33.8 mV. Antibacterial activities of Ag, Cu, mixtures of Ag and Cu, and Ag/Cu bimetallic nanoparticles were tested using Bacillus subtilis and Escherichia coli. Of the two, B. subtilis proved more susceptible under all conditions investigated. Silver nanoparticles displayed higher activity than copper nanoparticles and mixtures of nanoparticles of the same mean particle size. However when compared on an equal concentration basis Cu nanoparticles proved more lethal to the bacteria due to a higher surface area. The highest antibacterial activity was obtained with bimetallic Ag/Cu nanoparticles with minimum inhibitory concentrations (MIC) of 0.054 and 0.076 mg/L against B. subtilis and E. coli, respectively. Copyright © 2014 Elsevier Ltd. All rights reserved.

The effect of polychlorinated naphthalenes and tributyltin on the occurrence of aberrant nuclei in erythroid cells of medaka

USGS Publications Warehouse

Talykina, Melaniya G.; Papoulias, Diana M.; Allert, J. Alan; Izyuov, Y.U.; Villalobos, Sergio A.; Giesy, John P.; Tillitt, Donald E.

2003-01-01

The micronucleus test using erythrocytes of the peripheral blood of fish is often conducted to evaluate the genotoxic effects of pollutants under experimental and natural conditions. This report presents information on the production of micronuclei and other nuclear anomalies in erythrocytes of medaka (Oryzias latipes) exposed to three polychlorinated naphthalene (PCN) formulations (Halowaxes 1014, 1031 and 1051) or tributyltin (TBT). Three types of deviation in the morphology of interphase nuclei were observed in medaka erythrocytes: micronuclei, nuclei fragmented into two equal or unequal parts, and nuclei at different stages of invagination. The number of erythrocytes with nuclear anomalies typically increased after chemical exposure. However, differential dose-response patterns were observed with exposures to PCNs or TBT. Polychlorinated naphthalenes caused genotoxicity, while TBT caused an amitotic effect. Gender did not influence the frequency of nuclear anomalies. This is the first report on the application of the piscine micronuclear test with medaka and is the first study that investigated the potential for detecting micronuclei in erythrocytes from adult medaka exposed in ovo to mutagens.

Oral administration of marine collagen peptides from Chum Salmon skin enhances cutaneous wound healing and angiogenesis in rats.

PubMed

Zhang, Zhaofeng; Wang, Junbo; Ding, Ye; Dai, Xiaoqian; Li, Yong

2011-09-01

A wound is a clinical entity which often poses problems in clinical practice. The present study was aimed to investigate the wound healing potential of administering marine collagen peptides (MCP) from Chum Salmon skin by using two wound models (incision and excision) in rats. Ninety-six animals were equally divided into the two wound models and then within each model animals were randomly divided into two groups: vehicle-treated group and 2 g kg(-1) MCP-treated group. Wound closure and tensile strength were calculated. Collagen deposition was assessed by Masson staining and hydroxyproline measurement. Angiogenesis was assessed by immunohistological methods. MCP-treated rats showed faster wound closure and improved tissue regeneration at the wound site, which was supported by histopathological parameters pertaining to wound healing. MCP treatment improved angiogenesis and helped form thicker and better organised collagen fibre deposition compared to vehicle-treated group. The results show the efficacy of oral MCP treatment on wound healing in animals. Copyright © 2011 Society of Chemical Industry.

Chiral symmetry restoration at finite temperature and chemical potential in the improved ladder approximation

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

Taniguchi, Y.; Yoshida, Y.

1997-02-01

The chiral symmetry of QCD is studied at finite temperature and chemical potential using the Schwinger-Dyson equation in the improved ladder approximation. We calculate three order parameters: the vacuum expectation value of the quark bilinear operator, the pion decay constant, and the quark mass gap. We have a second order phase transition at the temperature T{sub c}=169 MeV along the zero chemical potential line, and a first order phase transition at the chemical potential {mu}{sub c}=598 MeV along the zero temperature line. We also calculate the critical exponents of the three order parameters. {copyright} {ital 1997} {ital The American Physicalmore » Society}« less

QCD dirac operator at nonzero chemical potential: lattice data and matrix model.

PubMed

Akemann, Gernot; Wettig, Tilo

2004-03-12

Recently, a non-Hermitian chiral random matrix model was proposed to describe the eigenvalues of the QCD Dirac operator at nonzero chemical potential. This matrix model can be constructed from QCD by mapping it to an equivalent matrix model which has the same symmetries as QCD with chemical potential. Its microscopic spectral correlations are conjectured to be identical to those of the QCD Dirac operator. We investigate this conjecture by comparing large ensembles of Dirac eigenvalues in quenched SU(3) lattice QCD at a nonzero chemical potential to the analytical predictions of the matrix model. Excellent agreement is found in the two regimes of weak and strong non-Hermiticity, for several different lattice volumes.

Integration of Dosimetry, Exposure and High-Throughput Screening Data in Chemical Toxicity Assessment

EPA Science Inventory

High-throughput in vitro toxicity screening can provide an efficient way to identify potential biological targets for chemicals. However, relying on nominal assay concentrations may misrepresent potential in vivo effects of these chemicals due to differences in bioavailability, c...

Chemical Munitions Search & Assessment-An evaluation of the dumped munitions problem in the Baltic Sea

NASA Astrophysics Data System (ADS)

Bełdowski, Jacek; Klusek, Zygmunt; Szubska, Marta; Turja, Raisa; Bulczak, Anna I.; Rak, Daniel; Brenner, Matthias; Lang, Thomas; Kotwicki, Lech; Grzelak, Katarzyna; Jakacki, Jaromir; Fricke, Nicolai; Östin, Anders; Olsson, Ulf; Fabisiak, Jacek; Garnaga, Galina; Nyholm, Jenny Rattfelt; Majewski, Piotr; Broeg, Katja; Söderström, Martin; Vanninen, Paula; Popiel, Stanisław; Nawała, Jakub; Lehtonen, Kari; Berglind, Rune; Schmidt, Beata

2016-06-01

Chemical Munitions Search & Assessment (CHEMSEA) project has performed studies on chemical weapon (CW) detection, sediment pollution and spreading as well as biological effects of chemical warfare agents (CWAs) dumped in the Baltic Sea. Results suggest that munitions containing CWAs are more scattered on the seafloor than suspected, and previously undocumented dumpsite was discovered in Gdansk Deep. Pollution of sediments with CWA degradation products was local and close to the detected objects; however the pollution range was larger than predicted with theoretical models. Bottom currents observed in the dumpsites were strong enough for sediment re-suspension, and contributed to the transport of polluted sediments. Diversity and density of the faunal communities were poor at the dumping sites in comparison to the reference area, although the direct effects of CWA on benthos organisms were difficult to determine due to hypoxic or even anoxic conditions near the bottom. Equally, the low oxygen might have affected the biological effects assessed in cod and caged blue mussels. Nonetheless, both species showed significantly elevated molecular and cellular level responses at contaminated sites compared to reference sites.

Large-eddy simulation of pollutant dispersion from a ground-level area source over urban street canyons with irreversible chemical reactions

NASA Astrophysics Data System (ADS)

Du, T. Z.; Liu, C.-H.; Zhao, Y. B.

2014-10-01

In this study, the dispersion of chemically reactive pollutants is calculated by large-eddy simulation (LES) in a neutrally stratified urban canopy layer (UCL) over urban areas. As a pilot attempt, idealized street canyons of unity building-height-to-street-width (aspect) ratio are used. Nitric oxide (NO) is emitted from the ground surface of the first street canyon into the domain doped with ozone (O3). In the absence of ultraviolet radiation, this irreversible chemistry produces nitrogen dioxide (NO2), developing a reactive plume over the rough urban surface. A range of timescales of turbulence and chemistry are utilized to examine the mechanism of turbulent mixing and chemical reactions in the UCL. The Damköhler number (Da) and the reaction rate (r) are analyzed along the vertical direction on the plane normal to the prevailing flow at 10 m after the source. The maximum reaction rate peaks at an elevation where Damköhler number Da is equal or close to unity. Hence, comparable timescales of turbulence and reaction could enhance the chemical reactions in the plume.

Chiral phase transition at finite chemical potential in 2 +1 -flavor soft-wall anti-de Sitter space QCD

NASA Astrophysics Data System (ADS)

Bartz, Sean P.; Jacobson, Theodore

2018-04-01

The phase transition from hadronic matter to chirally symmetric quark-gluon plasma is expected to be a rapid crossover at zero quark chemical potential (μ ), becoming first order at some finite value of μ , indicating the presence of a critical point. Using a three-flavor soft-wall model of anti-de Sitter/QCD, we investigate the effect of varying the light and strange quark masses on the order of the chiral phase transition. At zero quark chemical potential, we reproduce the Columbia Plot, which summarizes the results of lattice QCD and other holographic models. We then extend this holographic model to examine the effects of finite quark chemical potential. We find that the the chemical potential does not affect the critical line that separates first-order from rapid crossover transitions. This excludes the possibility of a critical point in this model, suggesting that a different setup is necessary to reproduce all the features of the QCD phase diagram.

Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model.

PubMed

Sellers, Michael S; Lísal, Martin; Brennan, John K

2016-03-21

We present an extension of various free-energy methodologies to determine the chemical potential of the solid and liquid phases of a fully-flexible molecule using classical simulation. The methods are applied to the Smith-Bharadwaj atomistic potential representation of cyclotrimethylene trinitramine (RDX), a well-studied energetic material, to accurately determine the solid and liquid phase Gibbs free energies, and the melting point (Tm). We outline an efficient technique to find the absolute chemical potential and melting point of a fully-flexible molecule using one set of simulations to compute the solid absolute chemical potential and one set of simulations to compute the solid-liquid free energy difference. With this combination, only a handful of simulations are needed, whereby the absolute quantities of the chemical potentials are obtained, for use in other property calculations, such as the characterization of crystal polymorphs or the determination of the entropy. Using the LAMMPS molecular simulator, the Frenkel and Ladd and pseudo-supercritical path techniques are adapted to generate 3rd order fits of the solid and liquid chemical potentials. Results yield the thermodynamic melting point Tm = 488.75 K at 1.0 atm. We also validate these calculations and compare this melting point to one obtained from a typical superheated simulation technique.

The Impact of Strategic Communication on Victory and Defeat in Iraq: 1998-2006

DTIC Science & Technology

2009-04-03

palatable messages: that our enemy was exclusively Hussein and his supporters, that our focused aims were to maintaining security and regional...historical accounts of biological and chemical weapons, and past accounts of ethnic cleansing . He tied human rights abuses and “his calculated cruelty to his...expulsion of Saddam Hussein, but the benefits of a stable, secular, Iraqi democracy were equally palatable and ultimately more desirable in the long run

Experimental Studies on role of pH, potential and concentration of buffer solution for chemical bath deposition technique

NASA Astrophysics Data System (ADS)

Suresha, B. L.; Sumantha, H. S.; Salman, K. Mohammed; Pramod, N. G.; Abhiram, J.

2018-04-01

The ionization potential is usually found to be less in acid and more in base. The experiment proves that the ionization potential increases on dilution of acid to base and reduces from base to acid. The potential can be tailored according to the desired properties based on our choice of acid or base. The experimental study establishes a direct relationship between pH and electric potential. This work provides theoretical insights on the need for a basic media of pH 10 in chemical thin film growth techniques called Chemical Bath Deposition Techniques.

Local dynamics in decision making: The evolution of preference within and across decisions

NASA Astrophysics Data System (ADS)

O'Hora, Denis; Dale, Rick; Piiroinen, Petri T.; Connolly, Fionnuala

2013-07-01

Within decisions, perceived alternatives compete until one is preferred. Across decisions, the playing field on which these alternatives compete evolves to favor certain alternatives. Mouse cursor trajectories provide rich continuous information related to such cognitive processes during decision making. In three experiments, participants learned to choose symbols to earn points in a discrimination learning paradigm and the cursor trajectories of their responses were recorded. Decisions between two choices that earned equally high-point rewards exhibited far less competition than decisions between choices that earned equally low-point rewards. Using positional coordinates in the trajectories, it was possible to infer a potential field in which the choice locations occupied areas of minimal potential. These decision spaces evolved through the experiments, as participants learned which options to choose. This visualisation approach provides a potential framework for the analysis of local dynamics in decision-making that could help mitigate both theoretical disputes and disparate empirical results.

Multilayer optical dielectric coating

DOEpatents

Emmett, John L.

1990-01-01

A highly damage resistant, multilayer, optical reflective coating includes alternating layers of doped and undoped dielectric material. The doping levels are low enough that there are no distinct interfaces between the doped and undoped layers so that the coating has properties nearly identical to the undoped material. The coating is fabricated at high temperature with plasma-assisted chemical vapor deposition techniques to eliminate defects, reduce energy-absorption sites, and maintain proper chemical stoichiometry. A number of differently-doped layer pairs, each layer having a thickness equal to one-quarter of a predetermined wavelength in the material are combined to form a narrowband reflective coating for a predetermined wavelength. Broadband reflectors are made by using a number of narrowband reflectors, each covering a portion of the broadband.

In Silico Screening-Level Prioritization of 8468 Chemicals Produced in OECD Countries to Identify Potential Planetary Boundary Threats.

PubMed

Reppas-Chrysovitsinos, Efstathios; Sobek, Anna; MacLeod, Matthew

2018-01-01

Legislation such as the Stockholm Convention and REACH aim to identify and regulate the production and use of chemicals that qualify as persistent organic pollutants (POPs) and very persistent and very bioaccumulative (vPvB) chemicals, respectively. Recently, a series of studies on planetary boundary threats proposed seven chemical hazard profiles that are distinct from the POP and vPvB profiles. We previously defined two exposure-based hazard profiles; airborne persistent contaminants (APCs) and waterborne persistent contaminants (WPCs) that correspond to two profiles of chemicals that are planetary boundary threats. Here, we extend our method to screen a database of chemicals consisting of 8648 substances produced within the OECD countries. We propose a new scoring scheme to disentangle the POP, vPvB, APC and WPC profiles by focusing on the spatial range of exposure potential, discuss the relationship between high exposure hazard and elemental composition of chemicals, and identify chemicals with high exposure hazard potential.

Realizing the Promise of Chemical Glycobiology.

PubMed

Wang, Lai-Xi; Davis, Benjamin G

2013-09-01

Chemical glycobiology is emerging as one of the most uniquely powerful sub-disciplines of chemical biology. The previous scarcity of chemical strategies and the unparalleled structural diversity have created a uniquely fertile ground that is both rich in challenges and potentially very profound in implications. Glycans (oligosaccharides, polysaccharides, and glycoconjugates) are everywhere in biological systems and yet remain disproportionately neglected - reviews highlighting this 'Cinderella status' abound. Yet, the last two decades have witnessed tremendous progress, notably in chemical and chemoenzymatic synthesis, 'sequencing' and arraying, metabolic engineering and imaging. These vital steps serve to highlight not only the great potential but just how much more remains to be done. The vast chemical and functional space of glycans remains to be truly explored. Top-down full-scale glycomic and glycoproteomic studies coupled with hypothesis-driven, bottom-up innovative chemical strategies will be required to properly realize the potential impact of glycoscience on human health, energy, and economy. In this review, we cherry-pick far-sighted advances and use these to identify possible challenges, opportunities and avenues in chemical glycobiology.

Chemical potential, Gibbs-Duhem equation and quantum gases

NASA Astrophysics Data System (ADS)

Lee, M. Howard

2017-05-01

Thermodynamic relations like the Gibbs-Duhem are valid from the lowest to the highest temperatures. But they cannot by themselves provide any specific temperature behavior of thermodynamic functions like the chemical potential. In this work, we show that if some general conditions are attached to the Gibbs-Duhem equation, it is possible to obtain the low temperature form of the chemical potential for the ideal Fermi and Bose gases very directly.

Rural Librarians: Geographically Separate But More Than Equal.

ERIC Educational Resources Information Center

Vavrek, Bernard

1985-01-01

Discussion of librarianship as practiced in rural areas of United States highlights advantages of rural environment which affect role of the library, i.e., interpersonal relationships, need for creative modes of information service, potential to provide insulation against personal anonymity, potential for impacting community, opportunity to…

EDSP Prioritization: Collaborative Estrogen Receptor Activity Prediction Project (CERAPP) (SOT)

EPA Science Inventory

Humans are potentially exposed to tens of thousands of man-made chemicals in the environment. It is well known that some environmental chemicals mimic natural hormones and thus have the potential to be endocrine disruptors. Most of these environmental chemicals have never been te...

Levulinic acid: a valuable platform chemical for fermentative syntheses

USDA-ARS?s Scientific Manuscript database

In 2004 the DOE included levulinic acid (LA) as a top platform molecule because of its production from renewable resources in large yields and its broad application potential as a precursor for many valuable chemical derivatives. While LA and its chemical derivatives have high application potential,...

Chemical reactivity of nitrates and nitrites towards TBP and potassium nickel ferrocyanide between 30 and 300 deg

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

Lambertin, D.; Chartier, D.; Joussot-Dubien, C.

2007-07-01

Since the late sixties, bitumen has been widely used by the nuclear industry as a matrix for the immobilization of low- and intermediate level radioactive waste originating mainly from the nuclear activities: precipitation or evaporator concentrates, ion exchange resins, incinerator ashes, and filter materials. Depending on bitumen and operating conditions, bituminization of radioactive waste can be operated between 130 and 180 deg. C, so chemical reaction can be induced with nitrate or nitrite towards elements contained in waste (TPB, potassium nickel ferrocyanide and cobalt compound) and bitumen. These reactions are mainly exothermic this is the reason why the enthalpy reactionmore » and their temperature of initiation have to be determined independently of their concentration in waste. In this work, we have studied by Calvet Calorimetry at 0.1 deg. C/min heating rates, the behaviour of chemical elements especially oxido-reduction couples that can react at a temperature range 100- 300 deg. C (Nitrate/PPFeNi, Nitrite/PPFeNi, Nitrate/TBP, Nitrite/TBP, Nitrate/bitumen and Nitrite/bitumen). The initial temperature reaction of nitrates or nitrites towards potassium nickel ferrocyanide (PPFeNi) has been studied and is equal respectively to 225 deg. C and 175 deg. C. Because of the large scale temperature reaction of nitrate and PPFeNi, enthalpy reaction can not be calculated, although enthalpy reaction of nitrite and PPFeNi is equal to 270 kJ/mol of nitrite. Sodium Nitrate and TBP behaviour has been investigated, and an exothermic reaction at 135 deg. C until 250 deg. C is evidenced. The exothermic energy reaction is a function of TBP concentration and the enthalpy reaction has been determined. (authors)« less

An Overview of Conceptual Frameworks

DTIC Science & Technology

2008-05-01

197 and references therein). The list given here varies somewhat to that in Frawley [13] Ch 5. No theoretical commitment is made here to the...equal Balance the electrical loads on each generator oald_v_2 to be equal in value, amount, etc. to sth else that has the opposite effect AM is a...actually or potentially circular (as when, for example, to demand is defined as ‘to request firmly’, and to request as ‘to demand gently

Cosmetic wastewater treatment by coagulation and advanced oxidation processes.

PubMed

Naumczyk, Jeremi; Bogacki, Jan; Marcinowski, Piotr; Kowalik, Paweł

2014-01-01

In this study, the treatment process of three cosmetic wastewater types has been investigated. Coagulation allowed to achieve chemical oxygen demand (COD) removal of 74.6%, 37.7% and 74.0% for samples A (Al2(SO4)3), B (Brentafloc F3) and C (PAX 16), respectively. The Fenton process proved to be effective as well - COD removal was equal to 75.1%, 44.7% and 68.1%, respectively. Coagulation with FeCl3 and the subsequent photo-Fenton process resulted in the best values of final COD removal equal to 92.4%, 62.8% and 90.2%. In case of the Fenton process, after coagulation these values were equal to 74.9%, 50.1% and 84.8%, while in case of the H2O2/UV process, the obtained COD removal was 83.8%, 36.2% and 80.9%. High value of COD removal in the Fenton process carried out for A and C wastewater samples was caused by a significant contribution of the final neutralization/coagulation. Very small effect of the oxidation reaction in the Fenton process in case of sample A resulting from the presence of antioxidants, 'OH radical scavengers' in the wastewater.

Chemical potential in active systems: predicting phase equilibrium from bulk equations of state?

NASA Astrophysics Data System (ADS)

Paliwal, Siddharth; Rodenburg, Jeroen; van Roij, René; Dijkstra, Marjolein

2018-01-01

We derive a microscopic expression for a quantity μ that plays the role of chemical potential of active Brownian particles (ABPs) in a steady state in the absence of vortices. We show that μ consists of (i) an intrinsic chemical potential similar to passive systems, which depends on density and self-propulsion speed, but not on the external potential, (ii) the external potential, and (iii) a newly derived one-body swim potential due to the activity of the particles. Our simulations on ABPs show good agreement with our Fokker-Planck calculations, and confirm that μ (z) is spatially constant for several inhomogeneous active fluids in their steady states in a planar geometry. Finally, we show that phase coexistence of ABPs with a planar interface satisfies not only mechanical but also diffusive equilibrium. The coexistence can be well-described by equating the bulk chemical potential and bulk pressure obtained from bulk simulations for systems with low activity but requires explicit evaluation of the interfacial contributions at high activity.

Measuring Learning Potential: An Alternative to the Traditional Intelligence Test. Studies in Learning Potential, Volume 3, Number 39.

ERIC Educational Resources Information Center

Budoff, Milton

Proposed is the assessment of learning potential through a test-train-retest paradigm in addition to the traditional intelligence test with mentally handicapped or disadvantaged children. Discussed is a rationale for the approach which posits that poor and/or nonwhite children do not have equal access to school-preparatory experiences though they…

Copaifera reticulata oleoresin: Chemical characterization and antibacterial properties against oral pathogens.

PubMed

Bardají, Danae Kala Rodríguez; da Silva, Jonas Joaquim Mangabeira; Bianchi, Thamires Chiquini; de Souza Eugênio, Daniele; de Oliveira, Pollyanna Francielli; Leandro, Luís Fernando; Rogez, Hervé Louis Ghislain; Venezianni, Rodrigo Cassio Sola; Ambrosio, Sergio Ricardo; Tavares, Denise Crispim; Bastos, Jairo Kenupp; Martins, Carlos Henrique G

2016-08-01

Oral infections such as periodontitis and tooth decay are the most common diseases of humankind. Oleoresins from different copaifera species display antimicrobial and anti-inflammatory activities. Copaifera reticulata is the commonest tree of this genus and grows abundantly in several Brazilian states, such as Pará, Amazonas, and Ceará. The present study has evaluated the chemical composition and antimicrobial potential of the Copaifera reticulata oleoresin (CRO) against the causative agents of tooth decay and periodontitis and has assessed the CRO cytotoxic potential. Cutting edge analytical techniques (GC-MS and LC-MS) aided the chemical characterization of CRO. Antimicrobial assays included determination of the Minimum Inhibitory Concentration (MIC), determination of the Minimum Bactericidal Concentration (MBC), determination of the Minimum Inhibitory Concentration of Biofilm (MICB50), Time Kill Assay, and Checkerboard Dilution. Conduction of XTT assays on human lung fibroblasts (GM07492-A cells) helped to examine the CRO cytotoxic potential. Chromatographic analyses revealed that the major constituents of CRO were β-bisabolene, trans-α-bergamotene, β-selinene, α-selinene, and the terpene acids ent-agathic-15-methyl ester, ent-copalic acid, and ent-polyalthic acid. MIC and MBC results ranged from 6.25 to 200 μg/mL against the tested bacteria. The time-kill assay conducted with CRO at concentrations between 50 and 100 μg/mL showed bactericidal activity against Fusobacterium nucleatum (ATCC 25586) and Streptococcus mitis (ATCC 49456) after 4 h, Prevotella nigrescens (ATCC 33563) after 6 h, Porphyromonas gingivalis (ATCC 33277) and Lactobacillus casei (clinical isolate) after 12 h, and Streptococcus salivarius (ATCC 25975) and Streptococcus mutans (ATCC 25175) after 18 h. The fractional inhibitory concentration indexes (FICIs) revealed antagonistic interaction for Lactobacillus casei (clinical isolate), indifferent effect for Porphyromonas gingivalis (ATCC 33277), Fusobacterium nucleatum (ATCC 25586), Prevotella nigrescens (ATCC 33563), and Streptococcus salivarius (ATCC 25975), and additive effect for Streptococcus mutans (ATCC 25175) and Streptococcus mitis (ATCC 49456). Treatment of GM07492-A cells with CRO demonstrated that concentrations up to 39 μg/mL significantly reduced cell viability as compared to the negative control, being IC50 equal to 51.85 ± 5.4 μg/mL. These results indicated that CRO plays an important part in the search for novel sources of agents that can act against oral pathogens. Copyright © 2016 Elsevier Ltd. All rights reserved.

Aerosolization, Chemical Characterization, Hygroscopicity and Ice Formation of Marine Biogenic Particles

NASA Astrophysics Data System (ADS)

Alpert, P. A.; Radway, J.; Kilthau, W.; Bothe, D.; Knopf, D. A.; Aller, J. Y.

2013-12-01

The oceans cover the majority of the earth's surface, host nearly half the total global primary productivity and are a major source of atmospheric aerosol particles. However, effects of biological activity on sea spray generation and composition, and subsequent cloud formation are not well understood. Our goal is to elucidate these effects which will be particularly important over nutrient rich seas, where microorganisms can reach concentrations of 10^9 per mL and along with transparent exopolymer particles (TEP) can become aerosolized. Here we report the results of mesocosm experiments in which bubbles were generated by two methods, either recirculating impinging water jets or glass frits, in natural or artificial seawater containing bacteria and unialgal cultures of three representative phytoplankton species, Thalassiosira pseudonana, Emiliania huxleyi, and Nannochloris atomus. Over time we followed the size distribution of aerosolized particles as well as their hygroscopicity, heterogeneous ice nucleation potential, and individual physical-chemical characteristics. Numbers of cells and the mass of dissolved and particulate organic carbon (DOC, POC), TEP (which includes polysaccharide-containing microgels and nanogels >0.4 μm in diameter) were determined in the bulk water, the surface microlayer, and aerosolized material. Aerosolized particles were also impacted onto substrates for ice nucleation and water uptake experiments, elemental analysis using computer controlled scanning electron microscopy and energy dispersive analysis of X-rays (CCSEM/EDX), and determination of carbon bonding with scanning transmission X-ray microscopy and near-edge X-ray absorption fine structure spectroscopy (STXM/NEXAFS). Regardless of bubble generation method, the overall concentration of aerosol particles, TEP, POC and DOC increased as concentrations of bacterial and phytoplankton cells increased, stabilized, and subsequently declined. Particles <100 nm generated by means of jets were enhanced with time compared with larger sizes. In contrast, all particle sizes were equally enhanced when frits were used. Aerosolized particles were hygroscopic, a finding with significance for warm cloud formation and potential liquid-to-ice phase transformations. Aqueous and dry aerosolized particles from biologically active mesocosm water were found to efficiently nucleate ice exposed to supersaturated water vapor. The majority of particles, including those nucleating ice, consisted of a sea salt core coated with organic material dominated by the carboxyl functional group, and corresponded to a particle type commonly found in marine air. Our results provide improved estimates of marine aerosol production, chemical composition, and hygroscopicity, as well as an accurate physical and chemical representation of ice nucleation by marine biogenic aerosol particles for use in cloud and climate models.

Thermodynamic responses of electronic systems.

PubMed

Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

2017-09-07

We present how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an electronic system and external reagents. The key reactivity indicators are responses of an appropriate state function (like the energy or grand potential) to the variables that determine the state of the system (like the number of electrons/chemical potential, external potential, and temperature). We also consider the response of the average electron density to appropriate perturbations. We present computable formulas for these reactivity indicators and discuss their chemical utility for describing electronic, electrostatic, and thermal changes associated with chemical processes.

Thermodynamic responses of electronic systems

NASA Astrophysics Data System (ADS)

Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto

2017-09-01

We present how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an electronic system and external reagents. The key reactivity indicators are responses of an appropriate state function (like the energy or grand potential) to the variables that determine the state of the system (like the number of electrons/chemical potential, external potential, and temperature). We also consider the response of the average electron density to appropriate perturbations. We present computable formulas for these reactivity indicators and discuss their chemical utility for describing electronic, electrostatic, and thermal changes associated with chemical processes.

Activities for the Promotion of Gender Equality in Japan—Japan Society of Applied Physics

NASA Astrophysics Data System (ADS)

Kodate, Kashiko; Tanaka, Kazuo

2005-10-01

Since 1946, the Japan Society of Applied Physics (JSAP) has strived to promote research and development in applied physics for benefits beyond national boundaries. Activities of JSAP involve multidisciplinary fields, from physics and engineering to life sciences. Of its 23,000 members, 48% are from industry, 29% from academia, and about 7% from semi-autonomous national research laboratories. Its large industrial membership is one of the distinctive features of JSAP. In preparation for the First IUPAP International Conference on Women in Physics (Paris, 2002), JSAP members took the first step under the strong leadership of then-JSAP President Toshio Goto, setting up the Committee for the Promotion Equal Participation of Men and Women in Science and Technology. Equality rather than women's advancement is highlighted to further development in science and technology. Attention is also paid to balancing the number of researchers from different age groups and affiliations. The committee has 22 members: 12 female and 10 male; 7 from corporations, 12 from universities, and 3 from semi-autonomous national research institutes. Its main activities are to organize symposia and meetings, conduct surveys among JSAP members, and provide child-care facilities at meetings and conferences. In 2002 the Japan Physics Society and the Chemical Society of Japan jointly created the Japan Inter-Society Liaison Association for the Promotion of Equal Participation of Men and Women in Science and Engineering. Membership has grown to 44 societies (of which 19 are observers) ranging from mathematics, information, and life sciences to civil engineering. Joint activities across sectors and empower the whole. The Gender Equality Bureau in the Cabinet Office recently launched a large-scale project called "Challenge Campaign" to encourage girls to major in natural science and engineering, which JSAP is co-sponsoring.

Giant Peak Voltage of Thermopower Waves Driven by the Chemical Potential Gradient of Single-Crystalline Bi2 Te3.

PubMed

Singh, Swati; Mun, Hyeona; Lee, Sanghoon; Kim, Sung Wng; Baik, Seunghyun

2017-09-01

The self-propagating exothermic chemical reaction with transient thermovoltage, known as the thermopower wave, has received considerable attention recently. A greater peak voltage and specific power are still demanded, and materials with greater Seebeck coefficients have been previously investigated. However, this study employs an alternative mechanism of transient chemical potential gradient providing an unprecedentedly high peak voltage (maximum: 8 V; average: 2.3 V) and volume-specific power (maximum: 0.11 W mm -3 ; average: 0.04 W mm -3 ) using n-type single-crystalline Bi 2 Te 3 substrates. A mixture of nitrocellulose and sodium azide is used as a fuel, and ultraviolet photoelectron spectroscopy reveals a significant downshift in Fermi energy (≈5.09 eV) of the substrate by p-doping of the fuel. The induced electrical potential by thermopower waves has two distinct sources: the Seebeck effect and the transient chemical potential gradient. Surprisingly, the Seebeck effect contribution is less than 2.5% (≈201 mV) of the maximum peak voltage. The right combination of substrate, fuel doping, and anisotropic substrate geometry results in an order of magnitude greater transient chemical potential gradient (≈5.09 eV) upon rapid removal of fuel by exothermic chemical reaction propagation. The role of fuel doping and chemical potential gradient can be viewed as a key mechanism for enhanced heat to electric conversion performance. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Atomic electron energies including relativistic effects and quantum electrodynamic corrections

NASA Technical Reports Server (NTRS)

Aoyagi, M.; Chen, M. H.; Crasemann, B.; Huang, K. N.; Mark, H.

1977-01-01

Atomic electron energies have been calculated relativistically. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all orbitals in all atoms with 2 less than or equal to Z less than or equal to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. These results will serve for detailed comparison of calculations based on other approaches. The magnitude of quantum electrodynamic corrections is exhibited quantitatively for each state.

Toward crustacean without chemicals: a descriptive analysis of consumer response using price comparisons

PubMed Central

Okpala, Charles Odilichukwu R.; Bono, Gioacchino; Pipitone, Vito; Vitale, Sergio; Cannizzaro, Leonardo

2016-01-01

Background To date, there seems to be limited-to-zero emphasis about how consumers perceive crustacean products subject to either chemical and or non-chemical preservative treatments. In addition, studies that investigated price comparisons of crustacean products subject to either chemical or chemical-free preservative methods seem unreported. Objective This study focused on providing some foundational knowledge about how consumers perceive traditionally harvested crustaceans that are either chemical-treated and or free of chemicals, incorporating price comparisons using a descriptive approach. Design The study design employed a questionnaire approach via interview using a computer-assisted telephone system and sampled 1,540 participants across five key locations in Italy. To actualize consumer sensitivity, ‘price’ was the focus given its crucial role as a consumption barrier. Prior to this, variables such as demographic characteristics of participants, frequency of purchasing, quality attributes/factors that limit the consumption of crustaceans were equally considered. Results By price comparisons, consumers are likely to favor chemical-free (modified atmosphere packaging) crustacean products amid a price increase of up to 15%. But, a further price increase such as by 25% could markedly damage consumers’ feelings, which might lead to a considerable number opting out in favor of either chemical-treated or other seafood products. Comparing locations, the studied variables showed no statistical differences (p>0.05). On the contrary, the response weightings fluctuated across the studied categories. Both response weightings and coefficient of variation helped reveal more about how responses deviated per variable categories. Conclusions This study has revealed some foundational knowledge about how consumers perceive traditionally harvested crustaceans that were either chemical-treated or subject to chemical-free preservative up to price sensitivity using Italy as a reference case, which is applicable to other parts of the globe. PMID:27799084

Simultaneous detection of multiple adulterants in dry milk using macro-scale Raman chemical imaging

USDA-ARS?s Scientific Manuscript database

The potential of Raman chemical imaging for simultaneously detecting multiple adulterants in milk powder was investigated. Potential chemical adulterants, including ammonium sulfate, dicyandiamide, melamine, and urea, were mixed together into skim dry milk in the concentration range of 0.1–5.0% for ...

76 FR 49473 - Petition to Maximize Practical Utility of List 1 Chemicals Screened Through EPA's Endocrine...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-10

... Utility of List 1 Chemicals Screened Through EPA's Endocrine Disruptor Screening Program; Notice of... to the test orders issued under the Endocrine Disruptor Screening Program. DATES: Comments must be... testing of chemical substances for potential endocrine effects. Potentially affected entities, identified...

40 CFR 707.60 - Applicability and compliance.

Code of Federal Regulations, 2012 CFR

2012-07-01

... substance or mixture that is a known or potential human carcinogen where such chemical substance or mixture... a known or potential human carcinogen, for purposes of TSCA section 12(b) export notification, if that chemical is: (i) A chemical substance or mixture listed as a “known to be human carcinogen” or...

40 CFR 707.60 - Applicability and compliance.

Code of Federal Regulations, 2014 CFR

2014-07-01

... substance or mixture that is a known or potential human carcinogen where such chemical substance or mixture... a known or potential human carcinogen, for purposes of TSCA section 12(b) export notification, if that chemical is: (i) A chemical substance or mixture listed as a “known to be human carcinogen” or...

40 CFR 707.60 - Applicability and compliance.

Code of Federal Regulations, 2013 CFR

2013-07-01

... substance or mixture that is a known or potential human carcinogen where such chemical substance or mixture... a known or potential human carcinogen, for purposes of TSCA section 12(b) export notification, if that chemical is: (i) A chemical substance or mixture listed as a “known to be human carcinogen” or...

CHARACTERISTICS OF HIGH-QUALITY DATA FOR QSARS: AN ER CASE STUDY

EPA Science Inventory

The USEPA is mandated by Congress to screen industrial chemicals and pesticides for potential endocrine activity. To evaluate this potential in fish, the affinity of chemicals for the rainbow trout estreogen receptor (rtER) is assessed. A subset of chemicals are also tested for t...

WORKSHOP ON STATUS OF TEST METHODS FOR ASSESSING POTENTIAL OF CHEMICALS TO INDUCE RESPIRATORY ALLERGIC REACTIONS

EPA Science Inventory

Because of the association between allergy and asthma and the increasing incidence of morbidity and mortality due to asthma, there is growing concern over the potential of industrial chemicals to produce allergic reactions in the respiratory tract. Two classes of chemicals have b...

A computational method for the identification of new candidate carcinogenic and non-carcinogenic chemicals.

PubMed

Chen, Lei; Chu, Chen; Lu, Jing; Kong, Xiangyin; Huang, Tao; Cai, Yu-Dong

2015-09-01

Cancer is one of the leading causes of human death. Based on current knowledge, one of the causes of cancer is exposure to toxic chemical compounds, including radioactive compounds, dioxin, and arsenic. The identification of new carcinogenic chemicals may warn us of potential danger and help to identify new ways to prevent cancer. In this study, a computational method was proposed to identify potential carcinogenic chemicals, as well as non-carcinogenic chemicals. According to the current validated carcinogenic and non-carcinogenic chemicals from the CPDB (Carcinogenic Potency Database), the candidate chemicals were searched in a weighted chemical network constructed according to chemical-chemical interactions. Then, the obtained candidate chemicals were further selected by a randomization test and information on chemical interactions and structures. The analyses identified several candidate carcinogenic chemicals, while those candidates identified as non-carcinogenic were supported by a literature search. In addition, several candidate carcinogenic/non-carcinogenic chemicals exhibit structural dissimilarity with validated carcinogenic/non-carcinogenic chemicals.

Prioritizing chemicals for environmental management in China based on screening of potential risks

NASA Astrophysics Data System (ADS)

Yu, Xiangyi; Mao, Yan; Sun, Jinye; Shen, Yingwa

2014-03-01

The rapid development of China's chemical industry has created increasing pressure to improve the environmental management of chemicals. To bridge the large gap between the use and safe management of chemicals, we performed a comprehensive review of the international methods used to prioritize chemicals for environmental management. By comparing domestic and foreign methods, we confirmed the presence of this gap and identified potential solutions. Based on our literature review, we developed an appropriate screening method that accounts for the unique characteristics of chemical use within China. The proposed method is based on an evaluation using nine indices of the potential hazard posed by a chemical: three environmental hazard indices (persistence, bioaccumulation, and eco-toxicity), four health hazard indices (acute toxicity, carcinogenicity, mutagenicity, and reproductive and developmental toxicity), and two environmental exposure hazard indices (chemical amount and utilization pattern). The results of our screening agree with results of previous efforts from around the world, confirming the validity of the new system. The classification method will help decisionmakers to prioritize and identify the chemicals with the highest environmental risk, thereby providing a basis for improving chemical management in China.

Phase inverter provides variable reference push-pull output

NASA Technical Reports Server (NTRS)

1966-01-01

Dual-transistor difference amplifier provides a push-pull output referenced to a dc potential which can be varied without affecting the signal levels. The amplifier is coupled with a feedback circuit which can vary the operating points of the transistors by equal amounts to provide the variable reference potentials.

Diversity begets diversity: A global perspective on gender equality in scientific society leadership

PubMed Central

Burdfield-Steel, Emily; Potvin, Jacqueline M.; Heap, Stephen M.

2018-01-01

Research shows that gender inequality is still a major issue in academic science, yet academic societies may serve as underappreciated and effective avenues for promoting female leadership. That is, society membership is often self-selective, and board positions are elected (with a high turnover compared to institutions)—these characteristics, among others, may thus create an environment conducive to gender equality. We therefore investigate this potential using an information-theoretic approach to quantify gender equality (male:female ratios) in zoology society boards around the world. We compare alternative models to analyze how society characteristics might predict or correlate with the proportion of female leaders, and find that a cultural model, including society age, size of board and whether or not a society had an outward commitment or statement of equality, was the most informative predictor for the gender ratio of society boards and leadership positions. This model was more informative than alternatives that considered, for instance, geographic location, discipline of study or taxonomic focus. While women were more highly represented in society leadership than in institutional academic leadership, this representation was still far short of equal (~30%): we thus also provide a checklist and recommendations for societies to contribute to global gender equality in science. PMID:29847591

Diversity begets diversity: A global perspective on gender equality in scientific society leadership.

PubMed

Potvin, Dominique A; Burdfield-Steel, Emily; Potvin, Jacqueline M; Heap, Stephen M

2018-01-01

Research shows that gender inequality is still a major issue in academic science, yet academic societies may serve as underappreciated and effective avenues for promoting female leadership. That is, society membership is often self-selective, and board positions are elected (with a high turnover compared to institutions)-these characteristics, among others, may thus create an environment conducive to gender equality. We therefore investigate this potential using an information-theoretic approach to quantify gender equality (male:female ratios) in zoology society boards around the world. We compare alternative models to analyze how society characteristics might predict or correlate with the proportion of female leaders, and find that a cultural model, including society age, size of board and whether or not a society had an outward commitment or statement of equality, was the most informative predictor for the gender ratio of society boards and leadership positions. This model was more informative than alternatives that considered, for instance, geographic location, discipline of study or taxonomic focus. While women were more highly represented in society leadership than in institutional academic leadership, this representation was still far short of equal (~30%): we thus also provide a checklist and recommendations for societies to contribute to global gender equality in science.

Health risks associated with inhaled nasal toxicants.

PubMed

Feron, V J; Arts, J H; Kuper, C F; Slootweg, P J; Woutersen, R A

2001-05-01

Health risks of inhaled nasal toxicants were reviewed with emphasis on chemically induced nasal lesions in humans, sensory irritation, olfactory and trigeminal nerve toxicity, nasal immunopathology and carcinogenesis, nasal responses to chemical mixtures, in vitro models, and nasal dosimetry- and metabolism-based extrapolation of nasal data in animals to humans. Conspicuous findings in humans are the effects of outdoor air pollution on the nasal mucosa, and tobacco smoking as a risk factor for sinonasal squamous cell carcinoma. Objective methods in humans to discriminate between sensory irritation and olfactory stimulation and between adaptation and habituation have been introduced successfully, providing more relevant information than sensory irritation studies in animals. Against the background of chemoperception as a dominant window of the brain on the outside world, nasal neurotoxicology is rapidly developing, focusing on olfactory and trigeminal nerve toxicity. Better insight in the processes underlying neurogenic inflammation may increase our knowledge of the causes of the various chemical sensitivity syndromes. Nasal immunotoxicology is extremely complex, which is mainly due to the pivotal role of nasal lymphoid tissue in the defense of the middle ear, eye, and oral cavity against antigenic substances, and the important function of the nasal passages in brain drainage in rats. The crucial role of tissue damage and reactive epithelial hyperproliferation in nasal carcinogenesis has become overwhelmingly clear as demonstrated by the recently developed biologically based model for predicting formaldehyde nasal cancer risk in humans. The evidence of carcinogenicity of inhaled complex mixtures in experimental animals is very limited, while there is ample evidence that occupational exposure to mixtures such as wood, leather, or textile dust or chromium- and nickel-containing materials is associated with increased risk of nasal cancer. It is remarkable that these mixtures are aerosols, suggesting that their "particulate nature" may be a major factor in their potential to induce nasal cancer. Studies in rats have been conducted with defined mixtures of nasal irritants such as aldehydes, using a model for competitive agonism to predict the outcome of such mixed exposures. When exposure levels in a mixture of nasal cytotoxicants were equal to or below the "No-Observed-Adverse-Effect-Levels" (NOAELs) of the individual chemicals, neither additivity nor potentiation was found, indicating that the NOAEL of the "most risky chemical" in the mixture would also be the NOAEL of the mixture. In vitro models are increasingly being used to study mechanisms of nasal toxicity. However, considering the complexity of the nasal cavity and the many factors that contribute to nasal toxicity, it is unlikely that in vitro experiments ever will be substitutes for in vivo inhalation studies. It is widely recognized that a strategic approach should be available for the interpretation of nasal effects in experimental animals with regard to potential human health risk. Mapping of nasal lesions combined with airflow-driven dosimetry and knowledge about local metabolism is a solid basis for extrapolation of animal data to humans. However, more research is needed to better understand factors that determine the susceptibility of human and animal tissues to nasal toxicants, in particular nasal carcinogens.

Seasonal changes in chemical and mineralogical composition of sewage sludge incineration residues and their potential for metallic elements and valuable components recovery

NASA Astrophysics Data System (ADS)

Kasina, Monika; Kowalski, Piotr R.; Michalik, Marek

2017-04-01

Increasing energy needs, the implementation of the circular economy principles and rising environmental awareness caused that waste management is becoming a major social and economic issue. The EU Member States have committed to a significant reduction in the amount of waste produced and landfilled and to use their inherent energy and raw materials potential. One of the most reasonable option to fulfil these commitments is waste incineration. The aim of the waste incineration is to reduce their volume and toxicity by disinfection and detoxification at high temperatures. Thermal process and reduction of volume allows the recovery of minerals and metallic elements from residues as well as the energy production (waste-to-energy strategy) during incineration. As a result of waste incineration a variety of solid residues (bottom ash, fly ash, air pollution control residues) and technological waste (gas waste, wastewater) are produced. The goal of this study is to characterize fly ash and air pollution control (APC) residues formed as a result of municipal sewage sludge incineration in terms of their chemical and mineral composition and their extractive potential. Residues were sampled quarterly to study their seasonal changes in composition. The fly ash was a Si-P-C-Fe-Al dominated material, whereas the APC residues composition was dominated by Na-rich soluble phases. The removal of soluble phase ( 98% of the material) from the APC residues by dissolution in deionised water caused significant mass reduction and concentration of non-soluble elements. The main mineral phases in fly ash were quartz, hematite, Fe-PO4, whitlockite and feldspar, while in APC thenardite, and in lower amount calcite, apatite and quartz were present. The chemical composition of fly ash was practically invariable in different seasons, but significant differences were observed in APC residues. The lowest concentrations of all elements and the highest TOC content were measured in the samples collected in the spring 2016. The highest concentrations for most of the elements were measured in summer 2016 except for the Ca, Sn, Zn, Cd, Sb, and Ag which concentrations were the highest in the winter time 2015. Even though the seasonal changes in metallic and/or potentially valuable elements concentrations are visible their overall content is low. In addition they are dispersed within crystalline and amorphous phase, therefore it seems to be inappropriate to consider this material as a source of valuable elements. Due to high phosphorus content in the fly ash, equal to the low grade phosphorus ore, both in the form of phosphate minerals as well as dispersed within minerals can be treated as a potential source of this critical raw material. Acknowledgment: The study was supported by Polish National Science Centre. NCN grant No UMO-2014/15/B/ST10/04171

Chilling Prospect: Climate Change Effects of Mismanaged Refrigerants in China.

PubMed

Duan, Huabo; Miller, T Reed; Liu, Gang; Zeng, Xianlai; Yu, Keli; Huang, Qifei; Zuo, Jian; Qin, Yufei; Li, Jinhui

2018-06-05

The global community has responded to the dual threats of ozone depletion and climate change from refrigerant emissions (e.g., chlorofluorocarbons, CFCs, and hydrofluorocarbons, HFCs) in refrigerators and air conditioners (RACs) by agreeing to phase out the production of the most damaging chemicals and replacing them with substitutes. Since these refrigerants are "banked" in products during their service life, they will continue to impact our environment for decades to come if they are released due to mismanagement at the end of life. Addressing such long-term impacts of refrigerants requires a dynamic understanding of the RACs' life cycle, which was largely overlooked in previous studies. Based on field surveys and a dynamic model, we reveal the lingering ozone depletion potential (ODP) and significant global warming potential (GWP) of scrap refrigerants in China, the world's largest producer (62%) and consumer (46%) of RACs in 2015, which comes almost entirely from air conditioners rather than refrigerators. If the use and waste management of RACs continue with the current trend, the total GWP of scrap refrigerants in China will peak by 2025 at a level of 135.2 ± 18.9 Mt CO 2 e (equal to approximately 1.2% ± 0.2% of China's total greenhouse gas emissions or the national total of either The Netherlands and Czech Republic in 2015). Our results imply an urgent need for improving the recycling and waste management of RACs in China.

Integrated pest management in an urban community: a successful partnership for prevention.

PubMed

Brenner, Barbara L; Markowitz, Steven; Rivera, Maribel; Romero, Harry; Weeks, Matthew; Sanchez, Elizabeth; Deych, Elena; Garg, Anjali; Godbold, James; Wolff, Mary S; Landrigan, Philip J; Berkowitz, Gertrud

2003-10-01

Pesticides, applied in large quantities in urban communities to control cockroaches, pose potential threats to health, especially to children, who have proportionately greater exposures and unique, developmentally determined vulnerabilities. Integrated pest management (IPM) relies on nonchemical tools--cleaning of food residues, removal of potential nutrients, and sealing cracks and crevices. Least toxic pesticides are used sparingly. To evaluate IPM's effectiveness, the Mount Sinai Children's Environmental Health and Disease Prevention Research Center, in partnership with two community health centers in East Harlem, New York City (NY, USA), undertook a prospective intervention trial. Families (n = 131) enrolled when mothers came to the centers for prenatal care. Household cockroach infestation was measured by glue traps at baseline and 6 months afterward. The intervention group received individually tailored IPM education, repairs, least-toxic pest control application, and supplies, with biweekly pest monitoring for 2 months and monthly for 4 months. The control group, residing in East Harlem and demographically and socioeconomically similar to the intervention group, received an injury prevention intervention. The proportion of intervention households with cockroaches declined significantly after 6 months (from 80.5 to 39.0%). Control group levels were essentially unchanged (from 78.1 to 81.3%). The cost, including repairs, of individually tailored IPM was equal to or lower than traditional chemically based pest control. These findings demonstrate that individually tailored IPM can be successful and cost-effective in an urban community.

Integrated pest management in an urban community: a successful partnership for prevention.

PubMed Central

Brenner, Barbara L; Markowitz, Steven; Rivera, Maribel; Romero, Harry; Weeks, Matthew; Sanchez, Elizabeth; Deych, Elena; Garg, Anjali; Godbold, James; Wolff, Mary S; Landrigan, Philip J; Berkowitz, Gertrud

2003-01-01

Pesticides, applied in large quantities in urban communities to control cockroaches, pose potential threats to health, especially to children, who have proportionately greater exposures and unique, developmentally determined vulnerabilities. Integrated pest management (IPM) relies on nonchemical tools--cleaning of food residues, removal of potential nutrients, and sealing cracks and crevices. Least toxic pesticides are used sparingly. To evaluate IPM's effectiveness, the Mount Sinai Children's Environmental Health and Disease Prevention Research Center, in partnership with two community health centers in East Harlem, New York City (NY, USA), undertook a prospective intervention trial. Families (n = 131) enrolled when mothers came to the centers for prenatal care. Household cockroach infestation was measured by glue traps at baseline and 6 months afterward. The intervention group received individually tailored IPM education, repairs, least-toxic pest control application, and supplies, with biweekly pest monitoring for 2 months and monthly for 4 months. The control group, residing in East Harlem and demographically and socioeconomically similar to the intervention group, received an injury prevention intervention. The proportion of intervention households with cockroaches declined significantly after 6 months (from 80.5 to 39.0%). Control group levels were essentially unchanged (from 78.1 to 81.3%). The cost, including repairs, of individually tailored IPM was equal to or lower than traditional chemically based pest control. These findings demonstrate that individually tailored IPM can be successful and cost-effective in an urban community. PMID:14527845

Hydrogeology, water quality, and water-resources development potential of the upper Floridan Aquifer in the Valdosta area, south-central Georgia

USGS Publications Warehouse

McConnell, J.B.; Hacke, C.M.

1993-01-01

Water quality in the Upper Floridan aquifer in the Valdosta, Georgia area is adversely affected by direct recharge from the Withlacoochee River. Water enters the aquifer along a short reach of the river where sinkholes have formed in the stream bed. The water receives little filtration as it recharges the Upper Floridan aquifer through these sinkholes. Naturally occurring organic material in the river provides a readily available source of energy for the growth of microbiota in the aquifer. Microbiological processes and chemical reactions in the aquifer produce methane and hydrogen sulfide as the water from the river mixes with ground water and moves downgradient in the aquifer. Humic substances associated with the organic material in the ground water in this area can form trihalomethanes when the water is chlorinated for public supply. To assess areas most suitable for ground-water supply development, areal distributions of total organic carbon, total sulfide, and methane in the Upper Floridan aquifer were mapped and used to evaluate areas affected by recharge from the Withlacoochee River. Areas where concentrations of total organic carbon, total sulfide, and methane were less than or equal to 2.0 milligrams per liter, 0.5 milligrams per liter, and 100 micrograms per liter, respectively, were considered to be relatively unaffected by recharge from the river and to have the greatest potential for water- resources development.

Process for Smoothing an Si Substrate after Etching of SiO2

NASA Technical Reports Server (NTRS)

Turner, Tasha; Wu, Chi

2003-01-01

A reactive-ion etching (RIE) process for smoothing a silicon substrate has been devised. The process is especially useful for smoothing those silicon areas that have been exposed by etching a pattern of holes in a layer of silicon dioxide that covers the substrate. Applications in which one could utilize smooth silicon surfaces like those produced by this process include fabrication of optical waveguides, epitaxial deposition of silicon on selected areas of silicon substrates, and preparation of silicon substrates for deposition of adherent metal layers. During etching away of a layer of SiO2 that covers an Si substrate, a polymer becomes deposited on the substrate, and the substrate surface becomes rough (roughness height approximately equal to 50 nm) as a result of over-etching or of deposition of the polymer. While it is possible to smooth a silicon substrate by wet chemical etching, the undesired consequences of wet chemical etching can include compromising the integrity of the SiO2 sidewalls and undercutting of the adjacent areas of the silicon dioxide that are meant to be left intact. The present RIE process results in anisotropic etching that removes the polymer and reduces height of roughness of the silicon substrate to less than 10 nm while leaving the SiO2 sidewalls intact and vertical. Control over substrate versus sidewall etching (in particular, preferential etching of the substrate) is achieved through selection of process parameters, including gas flow, power, and pressure. Such control is not uniformly and repeatably achievable in wet chemical etching. The recipe for the present RIE process is the following: Etch 1 - A mixture of CF4 and O2 gases flowing at rates of 25 to 75 and 75 to 125 standard cubic centimeters per minute (stdcm3/min), respectively; power between 44 and 55 W; and pressure between 45 and 55 mtorr (between 6.0 and 7.3 Pa). The etch rate lies between approximately equal to 3 and approximately equal to 6 nm/minute. Etch 2 - O2 gas flowing at 75 to 125 stdcm3/min, power between 44 and 55 W, and pressure between 50 and 100 mtorr (between 6.7 and 13.3 Pa).

Naratriptan hydrochloride in extemporaneosly compounded oral suspensions.

PubMed

Zhang, Y P; Trissel, L A; Fox, J L

2000-01-01

The purpose of this study was to determine the pharmaceutical acceptability and chemical stability of naratriptan hydrochloride in three extemporaneously compounded suspension formulations. The naratriptan-hydrochloride oral suspensions were prepared from 2.5-mg commercial tablets yielding a nominal naratriptan concentration of 0.5 mg/mL. The suspension vehicles selected for testing were Syrpalta, an equal-parts mixture of Ora-Plus and Ora-Sweet, and an equal-parts mixture of Ora-Plus and Ora-Sweet SF. The tablets were crushed and thoroughly triturated to a fine powder using a porcelain mortar and pestle. The powder was incorporated into a portion of the Syrpalta or Ora-Plus suspension vehicle and mixed until homogeneous. The mixtures were then brought to volume with Syrpalta, Ora-Sweet or Ora-Sweet SF, as appropriate. The suspensions were packaged in amber, plastic, screw-cap prescription bottles and stored at 23 deg C for seven days and 4 deg C for 90 days. An adequate suspension was never achieved in Syrpalta. The crushed-tablet powder did not produce a uniformly dispersed mixture and exhibited clumping and a high rate of sedimentation. A distinct layer of the solid tablet material settled immediately after shaking. Over the next four hours, a densely packed, yellow, caked layer formed at the bottom of the containers, making resuspension difficult. During storage, the caking became worse. Chemical analysis was not performed. The Ora-Plus and Ora-Sweet or Ora-Sweet SF suspensions had a slight greenish cast and were resuspended without difficulty by shaking for approximately ten seconds, yielding easily poured and homogeneous mixtures throughout the study. Visible settling and layering did not begin for four hours with the Ora-Sweet suspension and 24 hours for the Ora-Sweet SF suspension. High pressure liquid chromatographic analysis found that the naratriptan concentration in both suspension-vehicle combinations exhibited little or no loss for seven days at 23 deg C and 90 days at 4 deg C. At least 96% of the inital concentration remained at all time points. Naratriptan hydrochloride extemporaneously prepared as oral suspensions from tablets in equal-parts mixtures of Ora-Plus suspension vehicle with Ora-Sweet and with Ora-Sweet SF syrups was pharmaceutically acceptable and chemically stable for at least seven days at 23 deg C and 90 days at 4 deg C. Syrpalta was unacceptable for use as a vehicle for naratriptan hydrochloride suspensions prepared from tablets.

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

Sakaguchi, Hidetsugu; Malomed, Boris A.

We study ordinary solitons and gap solitons (GS's) in the framework of the one-dimensional Gross-Pitaevskii equation (GPE) with a combination of both linear and nonlinear lattice potentials. The main points of the analysis are the effects of (in)commensurability between the lattices, the development of analytical methods, viz., the variational approximation (VA) for narrow ordinary solitons and various forms of the averaging method for broad solitons of both types, and also the study of the mobility of the solitons. Under the direct commensurability (equal periods of the lattices, L{sub lin}=L{sub nonlin}), the family of ordinary solitons is similar to its counterpartmore » in the GPE without external potentials. In the case of the subharmonic commensurability with L{sub lin}=(1/2)L{sub nonlin}, or incommensurability, there is an existence threshold for the ordinary solitons and the scaling relation between their amplitude and width is different from that in the absence of the potentials. GS families demonstrate a bistability unless the direct commensurability takes place. Specific scaling relations are found for them as well. Ordinary solitons can be readily set in motion by kicking. GS's are also mobile and feature inelastic collisions. The analytical approximations are shown to be quite accurate, predicting correct scaling relations for the soliton families in different cases. The stability of the ordinary solitons is fully determined by the Vakhitov-Kolokolov (VK) criterion (i.e., a negative slope in the dependence between the solitons's chemical potential mu and norm N). The stability of GS families obeys an inverted ('anti-VK') criterion dmu/dN>0, which is explained by the approximation based on the averaging method. The present system provides for the unique possibility to check the anti-VK criterion, as mu(N) dependencies for GS's feature turning points except in the case of direct commensurability.« less

Introductory lecture: interpreting and predicting Hofmeister salt ion and solute effects on biopolymer and model processes using the solute partitioning model.

PubMed

Record, M Thomas; Guinn, Emily; Pegram, Laurel; Capp, Michael

2013-01-01

Understanding how Hofmeister salt ions and other solutes interact with proteins, nucleic acids, other biopolymers and water and thereby affect protein and nucleic acid processes as well as model processes (e.g. solubility of model compounds) in aqueous solution is a longstanding goal of biophysical research. Empirical Hofmeister salt and solute "m-values" (derivatives of the observed standard free energy change for a model or biopolymer process with respect to solute or salt concentration m3) are equal to differences in chemical potential derivatives: m-value = delta(dmu2/dm3) = delta mu23, which quantify the preferential interactions of the solute or salt with the surface of the biopolymer or model system (component 2) exposed or buried in the process. Using the solute partitioning model (SPM), we dissect mu23 values for interactions of a solute or Hofmeister salt with a set of model compounds displaying the key functional groups of biopolymers to obtain interaction potentials (called alpha-values) that quantify the interaction of the solute or salt per unit area of each functional group or type of surface. Interpreted using the SPM, these alpha-values provide quantitative information about both the hydration of functional groups and the competitive interaction of water and the solute or salt with functional groups. The analysis corroborates and quantifies previous proposals that the Hofmeister anion and cation series for biopolymer processes are determined by ion-specific, mostly unfavorable interactions with hydrocarbon surfaces; the balance between these unfavorable nonpolar interactions and often-favorable interactions of ions with polar functional groups determine the series null points. The placement of urea and glycine betaine (GB) at opposite ends of the corresponding series of nonelectrolytes results from the favorable interactions of urea, and unfavorable interactions of GB, with many (but not all) biopolymer functional groups. Interaction potentials and local-bulk partition coefficients quantifying the distribution of solutes (e.g. urea, glycine betaine) and Hofmeister salt ions in the vicinity of each functional group make good chemical sense when interpreted in terms of competitive noncovalent interactions. These interaction potentials allow solute and Hofmeister (noncoulombic) salt effects on protein and nucleic acid processes to be interpreted or predicted, and allow the use of solutes and salts as probes of

Comparison of toxicity rankings of six aircraft cabin polymers by lethality and by incapacitation in rats.

PubMed

Sanders, D C; Endecott, B R; Chaturvedi, A K

1992-10-01

Polymeric aircraft cabin materials have the potential to produce toxic gases in fires. Lethality (LC50) in animal models is a standard index to rank polymers on the basis of their combustion toxicity. However, the use of times-to-incapacitation (ti) may be more realistic for predicting relative escape times from a fire. Therefore, LC50 and ti for polymers, polyamide (I), polystyrene (II), Nylon 6/6 (III), polysulfone (IV), polyethylene (V) and chlorinated polyethylene (VI), of different chemical classes were determined and compared. Male rats, 12/fuel loading, were exposed to the pyrolysis products from selected weights of each polymer for 30 min in a 265-L combustion/exposure system, and LC50 values were determined following a 14-d observation period. For each polymer, ti was measured at 16 g and at its respective LC50 using the inability of rats (n greater than or equal to 12) to walk in rotating cages as a criterion for incapacitation. LC50 (45.7-87.5 mg/L) of the polymers had the order of I less than II approximately III less than IV less than V less than VI, while their ti (6.6-21.1 min) at 16 g (60 mg/L) had the order of III approximately I less than V approximately II less than VI less than IV. Based on ti at LC50, polymers were grouped into III & V; I, II & VI; and IV. LC50 and ti did not exhibit the same relative toxic hazard rankings for these polymers; ti were also not equal at the LC50 concentrations. These findings demonstrate the possible involvement of different mechanisms of action for the combustion products of these polymers at the selected end points.

High C/O Chemistry and Weak Thermal Inversion in the Extremely Irradiated Atmosphere of Exoplanet WASP-12b

NASA Technical Reports Server (NTRS)

Madhusudhan, Nikku; Harrington, Joseph; Nymeyer, Sarah; Campo, Christopher J.; Wheatley, Peter J.; Deming, Drake; Blecie, Jasmina; Hardy, Ryan A.; Lust, Nate B.; Anderson, David R.;

Reduce oil and grease content in wastewater

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

Capps, R.W.; Matelli, G.N.; Bradford, M.L.

Poor water quality is often blamed on biological oxidation unit malfunction. However, poorly treated water entering the bio-unit is more often the problem. At the microscopic level, oil/water-separation dynamics are influenced by pH, fluid velocity, temperature, and unit volumes. Oily water's physical and chemical properties affect pretreatment systems such as API separators, corrugated plate interception (CPI) separators, air flotation and equalization systems. A better understanding of pretreatment systems' limits and efficiencies can improve wastewater quality before it upsets the biological oxidation (BIOX). Oil contamination in refinery wastewater originates from desalting, steam stripping, product treating, tank drains, sample drains and equipmentmore » washdown. The largest volumetric contributors are cooling tower blowdowns and contaminated stormwater. The paper describes the BIOX process; oil/water separation; oil/water emulsions and colloidal solutions; air flotation; surfactants; DAF (dissolved air flotation) process; IAF (induced air flotation) process; equalization; load factors; salts; and system design.« less

Crystal-liquid-vapor equilibrium experiments at high temperature (less than or equal to 1800 C) and low, controlled oxygen and hydrogen pressure (10(-1) to 10(-9) PA)

NASA Technical Reports Server (NTRS)

Mysen, B. O.

1987-01-01

Evidence from carbonaceous chrondrites points to refractory oxides in the system CaO-MgO-Al2O3-TiO2-SiO2-Fe-O as being among the earliest phases to condense from the solar nebula. It is necessary to establish the equilibrium relationships between the relevant crystalline and amorphous phases before the chemical constraints can be meaningfully applied to models of solar system history. Preliminary experiments on earth show that such experiments are feasible. Earth-based experiments suffer from several unavoidable problems. These problems can be overcome by experimentation in the Space Station where the experiments can be conducted under near static pressure conditions and where total pressure equals the sum of controlled hydrogen and oxygen pressures and can be controlled for periods exceeding several hours.

Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

NASA Astrophysics Data System (ADS)

Zhu, Jianjun; Wang, Jianji; Stell, George

2006-10-01

The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying the solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.

Broadly tunable thin-film intereference coatings: active thin films for telecom applications

NASA Astrophysics Data System (ADS)

Domash, Lawrence H.; Ma, Eugene Y.; Lourie, Mark T.; Sharfin, Wayne F.; Wagner, Matthias

2003-06-01

Thin film interference coatings (TFIC) are the most widely used optical technology for telecom filtering, but until recently no tunable versions have been known except for mechanically rotated filters. We describe a new approach to broadly tunable TFIC components based on the thermo-optic properties of semiconductor thin films with large thermo-optic coefficients 3.6X10[-4]/K. The technology is based on amorphous silicon thin films deposited by plasma-enhanced chemical vapor deposition (PECVD), a process adapted for telecom applications from its origins in the flat-panel display and solar cell industries. Unlike MEMS devices, tunable TFIC can be designed as sophisticated multi-cavity, multi-layer optical designs. Applications include flat-top passband filters for add-drop multiplexing, tunable dispersion compensators, tunable gain equalizers and variable optical attenuators. Extremely compact tunable devices may be integrated into modules such as optical channel monitors, tunable lasers, gain-equalized amplifiers, and tunable detectors.

The production and certification of a plutonium equal-atom reference material: NBL CRM 128

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

Crawford, D.W.; Gradle, C.G.; Soriano, M.D.

This report describes the design, production, and certification of the New Brunswick Laboratory plutonium equal-atom certified reference material (CRM), NBL CRM 128. The primary use of this CRM is for the determination of bias corrections encountered in the operation of a mass spectrometer. This reference material is available to the US Department of Energy contractor-operated and government-operated laboratories, as well as to the international nuclear safeguards community. The absolute, or unbiased, certified value for the CRM's Pu-242/Pu-239 ratio is 1.00063 {plus minus} 0.00026 (95% confidence interval) as of October 1, 1984. This value was obtained through the quantitative blending ofmore » high-purity, chemically and isotopically characterized separated isotopes, as well as through intercomparisons of CRM samples with calibration mixtures using thermal ionization mass spectrometry. 32 tabs.« less

Gender equality observations and actions by the European Research Council

NASA Astrophysics Data System (ADS)

Rydin, Claudia Alves de Jesus; Farina Busto, Luis; Penny, Martin

2016-04-01

Women have historically been underrepresented in science. Much positive progress in attracting women to research careers has been achieved in recent years; however, the most influential and high profile positions in most countries are still predominantly occupied by men. The European Research Council (ERC), Europe's premiere funding agency for frontier research, views gender equality as an important challenge. The ERC monitors closely gender figures on every call and has taken actions to tackle gender imbalances and potential unconscious biases. The ERC talk is focused on efforts made to understand and ensure equal treatment of all candidates, with particular focus on gender balance and with specific attention to geosciences. Data and statistics collected from ERC's internationally recognised funding schemes are presented.

Toxic potential of the emerging contaminant nicotine to the aquatic ecosystem.

PubMed

Oropesa, Ana Lourdes; Floro, António Miguel; Palma, Patrícia

2017-07-01

Nicotine is a "life-style compound" widely consumed by human populations and, consequently, often found in surface waters. This fact presents a concern for possible effects in the aquatic ecosystems. The objective of this study was to assess the potential lethal and sublethal toxicity of nicotine in aquatic organisms from different trophic levels (Vibrio fischeri, Pseudokirchneriella subcapitata, Thamnocephalus platyurus, and Daphnia magna). The bioassays were performed by exposing the organisms to concentrations of nicotine in a range of 0.5-1000 μg/L. Results showed that nicotine, at tested concentration, was not acutely toxic to V. fischeri and T. platyurus. On the contrary, this substance exhibited toxicity to P. subcapitata and Daphnia magna. Thus, concentrations of nicotine of 100 and 200 μg/L promoted an inhibition in the growth of P. subcapitata. In addition, a concentration of 100 μg/L nicotine acted on the reproduction of the crustacean D. magna, by decreasing the number of juveniles produced by female. On the other hand, the results showed that concentrations equal to or greater than 10 μg/L induced the production of daphnids male offspring, which may indicate that nicotine is a weak juvenoid compound of the D. magna endocrine system. Furthermore, the result showed that concentrations tested of this chemical have the capacity to revert the effect of fenoxycarb, a strong juvenoid chemical insecticide. The results of the study revealed that nicotine can induce several changes in some of the most important key groups of the aquatic compartment, which can compromise, in a short time, the balance of aquatic ecosystem. Finally, a preliminary environmental risk assessment of this stimulant was performed from the highest measured concentration in surface water and the no observable effect concentration value in the most sensitive species, i.e., D. magna. This process revealed that nicotine can produce an important risk to aquatic organisms.

Multiscale Multiphysics and Multidomain Models I: Basic Theory

PubMed Central

Wei, Guo-Wei

2013-01-01

This work extends our earlier two-domain formulation of a differential geometry based multiscale paradigm into a multidomain theory, which endows us the ability to simultaneously accommodate multiphysical descriptions of aqueous chemical, physical and biological systems, such as fuel cells, solar cells, nanofluidics, ion channels, viruses, RNA polymerases, molecular motors and large macromolecular complexes. The essential idea is to make use of the differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain of solvent from the microscopic domain of solute, and dynamically couple continuum and discrete descriptions. Our main strategy is to construct energy functionals to put on an equal footing of multiphysics, including polar (i.e., electrostatic) solvation, nonpolar solvation, chemical potential, quantum mechanics, fluid mechanics, molecular mechanics, coarse grained dynamics and elastic dynamics. The variational principle is applied to the energy functionals to derive desirable governing equations, such as multidomain Laplace-Beltrami (LB) equations for macromolecular morphologies, multidomain Poisson-Boltzmann (PB) equation or Poisson equation for electrostatic potential, generalized Nernst-Planck (NP) equations for the dynamics of charged solvent species, generalized Navier-Stokes (NS) equation for fluid dynamics, generalized Newton's equations for molecular dynamics (MD) or coarse-grained dynamics and equation of motion for elastic dynamics. Unlike the classical PB equation, our PB equation is an integral-differential equation due to solvent-solute interactions. To illustrate the proposed formalism, we have explicitly constructed three models, a multidomain solvation model, a multidomain charge transport model and a multidomain chemo-electro-fluid-MD-elastic model. Each solute domain is equipped with distinct surface tension, pressure, dielectric function, and charge density distribution. In addition to long-range Coulombic interactions, various non-electrostatic solvent-solute interactions are considered in the present modeling. We demonstrate the consistency between the non-equilibrium charge transport model and the equilibrium solvation model by showing the systematical reduction of the former to the latter at equilibrium. This paper also offers a brief review of the field. PMID:25382892

Multiscale Multiphysics and Multidomain Models I: Basic Theory.

PubMed

Wei, Guo-Wei

2013-12-01

This work extends our earlier two-domain formulation of a differential geometry based multiscale paradigm into a multidomain theory, which endows us the ability to simultaneously accommodate multiphysical descriptions of aqueous chemical, physical and biological systems, such as fuel cells, solar cells, nanofluidics, ion channels, viruses, RNA polymerases, molecular motors and large macromolecular complexes. The essential idea is to make use of the differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain of solvent from the microscopic domain of solute, and dynamically couple continuum and discrete descriptions. Our main strategy is to construct energy functionals to put on an equal footing of multiphysics, including polar (i.e., electrostatic) solvation, nonpolar solvation, chemical potential, quantum mechanics, fluid mechanics, molecular mechanics, coarse grained dynamics and elastic dynamics. The variational principle is applied to the energy functionals to derive desirable governing equations, such as multidomain Laplace-Beltrami (LB) equations for macromolecular morphologies, multidomain Poisson-Boltzmann (PB) equation or Poisson equation for electrostatic potential, generalized Nernst-Planck (NP) equations for the dynamics of charged solvent species, generalized Navier-Stokes (NS) equation for fluid dynamics, generalized Newton's equations for molecular dynamics (MD) or coarse-grained dynamics and equation of motion for elastic dynamics. Unlike the classical PB equation, our PB equation is an integral-differential equation due to solvent-solute interactions. To illustrate the proposed formalism, we have explicitly constructed three models, a multidomain solvation model, a multidomain charge transport model and a multidomain chemo-electro-fluid-MD-elastic model. Each solute domain is equipped with distinct surface tension, pressure, dielectric function, and charge density distribution. In addition to long-range Coulombic interactions, various non-electrostatic solvent-solute interactions are considered in the present modeling. We demonstrate the consistency between the non-equilibrium charge transport model and the equilibrium solvation model by showing the systematical reduction of the former to the latter at equilibrium. This paper also offers a brief review of the field.

Evaluation of the hypersensitivity potential of alternative butter flavorings

PubMed Central

Anderson, Stacey E.; Franko, Jennifer; Wells, J.R.; Lukomska, Ewa; Meade, B. Jean

2015-01-01

Concern has been raised over the association of diacetyl with lung disease clinically resembling bronchiolitis obliterans in food manufacturing workers. This has resulted in the need for identification of alternative chemicals to be used in the manufacturing process. Structurally similar chemicals, 2,3-pentanedione, 2,3-hexanedione, 3,4-hexanedione and 2,3-heptanedione, used as constituents of synthetic flavoring agents have been suggested as potential alternatives for diacetyl, however, immunotoxicity data on these chemicals are limited. The present study evaluated the dermal irritation and sensitization potential of diacetyl alternatives using a murine model. None of the chemicals were identified as dermal irritants when tested at concentrations up to 50%. Similar to diacetyl (EC3 = 17.9%), concentration-dependent increases in lymphocyte proliferation were observed following exposure to all four chemicals, with calculated EC3 values of 15.4% (2,3-pentanedione), 18.2% (2,3-hexanedione), 15.5% (3,4-hexanedione) and 14.1% (2,3-heptanedione). No biologically significant elevations in local or total serum IgE were identified after exposure to 25–50% concentrations of these chemicals. These results demonstrate the potential for development of hypersensitivity responses to these proposed alternative butter flavorings and raise concern about the use of structurally similar replacement chemicals. Additionally, a contaminant with strong sensitization potential was found in varying concentrations in diacetyl obtained from different producers. PMID:24007741

Evaluation of the hypersensitivity potential of alternative butter flavorings.

PubMed

Anderson, Stacey E; Franko, Jennifer; Wells, J R; Lukomska, Ewa; Meade, B Jean

2013-12-01

Concern has been raised over the association of diacetyl with lung disease clinically resembling bronchiolitis obliterans in food manufacturing workers. This has resulted in the need for identification of alternative chemicals to be used in the manufacturing process. Structurally similar chemicals, 2,3-pentanedione, 2,3-hexanedione, 3,4-hexanedione and 2,3-heptanedione, used as constituents of synthetic flavoring agents have been suggested as potential alternatives for diacetyl, however, immunotoxicity data on these chemicals are limited. The present study evaluated the dermal irritation and sensitization potential of diacetyl alternatives using a murine model. None of the chemicals were identified as dermal irritants when tested at concentrations up to 50%. Similar to diacetyl (EC3=17.9%), concentration-dependent increases in lymphocyte proliferation were observed following exposure to all four chemicals, with calculated EC3 values of 15.4% (2,3-pentanedione), 18.2% (2,3-hexanedione), 15.5% (3,4-hexanedione) and 14.1% (2,3-heptanedione). No biologically significant elevations in local or total serum IgE were identified after exposure to 25-50% concentrations of these chemicals. These results demonstrate the potential for development of hypersensitivity responses to these proposed alternative butter flavorings and raise concern about the use of structurally similar replacement chemicals. Additionally, a contaminant with strong sensitization potential was found in varying concentrations in diacetyl obtained from different producers. Published by Elsevier Ltd.

Safer Chemicals Research

EPA Pesticide Factsheets

EPA's Chemical Safety research protects human health and the environment by evaluating chemicals for potential risk and providing tools and guidance for improved chemical production that supports a sustainable environment.

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

NASA Astrophysics Data System (ADS)

Jia, Weile; Lin, Lin

2017-10-01

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory.

PubMed

Jia, Weile; Lin, Lin

2017-10-14

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

An Evaluation of the Chronic Effects of Endocrine Disrupting Chemical 4-tert-octylphenol using Japanese Medaka in a Multigenerational Test

EPA Science Inventory

The USEPA seeks to assess the potential effects of chemicals on populations of fish. For many of these chemicals there is little information regarding their potential to produce effects on reproduction and reproductive development through two full generations. To facilitate and...

An Event-Related Potentials Study of Mental Rotation in Identifying Chemical Structural Formulas

ERIC Educational Resources Information Center

Huang, Chin-Fei; Liu, Chia-Ju

2012-01-01

The purpose of this study was to investigate how mental rotation strategies affect the identification of chemical structural formulas. This study conducted event-related potentials (ERPs) experiments. In addition to the data collected in the ERPs, a Chemical Structure Conceptual Questionnaire and interviews were also admin-istered for data…

Comparison of Relative Binding Affinities for Trout and Human Estrogen Receptor Based upon Different Competitive Binding Assays, oral

EPA Science Inventory

The US EPA has been mandated to screen industrial chemicals and pesticides for potential endocrine activity. To evaluate the potential for chemicals to cause endocrine disruption in fish we have previously measured the affinity of a number of chemicals for the rainbow trout estr...

CURRENT STATE OF PREDICTING THE RESPIRATORY ALLERGY POTENTIAL OF CHEMICALS: WHAT ARE THE ISSUES?

EPA Science Inventory

Current State of Predicting the Respiratory Allergy Potential of Chemicals: What Are the Issues? M I. Gilmour1 and S. E. Loveless2, 1USEPA, Research Triangle Park, NC and 2DuPont Haskell Laboratory, Newark, DE.

Many chemicals are clearly capable of eliciting immune respon...

76 FR 38026 - Diethylene Glycol Mono Butyl Ether; Exemption From the Requirement of a Tolerance

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-29

... chemicals. Immunotoxicity studies were available for ethylene glycol mono butyl ether, also a glycol ether... the glycol ether class of chemicals which include structurally similar chemicals ethylene glycol and... potential to cause cancer. Based on the lack of evidence of carcinogenicity potential for ethylene glycol...

An in silico algal toxicity model with a wide applicability potential for industrial chemicals and pharmaceuticals.

PubMed

Önlü, Serli; Saçan, Melek Türker

2017-04-01

The authors modeled the 72-h algal toxicity data of hundreds of chemicals with different modes of action as a function of chemical structures. They developed mode of action-based local quantitative structure-toxicity relationship (QSTR) models for nonpolar and polar narcotics as well as a global QSTR model with a wide applicability potential for industrial chemicals and pharmaceuticals. The present study rigorously evaluated the generated models, meeting the Organisation for Economic Co-operation and Development principles of robustness, validity, and transparency. The proposed global model had a broad structural coverage for the toxicity prediction of diverse chemicals (some of which are high-production volume chemicals) with no experimental toxicity data. The global model is potentially useful for endpoint predictions, the evaluation of algal toxicity screening, and the prioritization of chemicals, as well as for the decision of further testing and the development of risk-management measures in a scientific and regulatory frame. Environ Toxicol Chem 2017;36:1012-1019. © 2016 SETAC. © 2016 SETAC.

Maximally slicing a black hole.

NASA Technical Reports Server (NTRS)

Estabrook, F.; Wahlquist, H.; Christensen, S.; Dewitt, B.; Smarr, L.; Tsiang, E.

1973-01-01

Analytic and computer-derived solutions are presented of the problem of slicing the Schwarzschild geometry into asymptotically flat, asymptotically static, maximal spacelike hypersurfaces. The sequence of hypersurfaces advances forward in time in both halves (u greater than or equal to 0, u less than or equal to 0) of the Kruskal diagram, tending asymptotically to the hypersurface r = 3/2 M and avoiding the singularity at r = 0. Maximality is therefore a potentially useful condition to impose in obtaining computer solutions of Einstein's equations.

Profiles of international archives: Les archives Jean Piaget, University of Geneva, Switzerland.

PubMed

Burman, Jeremy Trevelyan

2013-05-01

This research report provides a look behind closed doors at the Jean Piaget Archives in Geneva, Switzerland. It situates the potential visitor, contextualizes the Archives in its own history, and then describes what scholars can expect to find. New details about Piaget's views on Equal Rights and Equal Pay are also provided, including a look at how they affected the women who worked his factory (esp. Bärbel Inhelder). (PsycINFO Database Record (c) 2013 APA, all rights reserved).

Calculating Rayleigh scattering amplitudes from 100 eV to 10 MeV. [100 eV to 10 MeV

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

Parker, J.C.; Reynaud, G.W.; Botto, D.J.

1979-05-01

An attempt is made to explain how to calculate the contribution to elastic photon-atom scattering due to Rayleigh scattering (the scattering off bound electrons) in the photon energy range 100 eV less than or equal to W less than or equal to 10 MeV. All intermediate calculations are described, including the calculation of the potential, bound state wave functions, matrix elements, and final cross sections. 12 references. (JFP)

a Direct Probe for Chemical Potentials Difference Between Neutron and Protons in Heavy-Ion Collisions

NASA Astrophysics Data System (ADS)

Ma, Chun-Wang; Zhang, Yan-Li; Wang, Shan-Shan

We briefly introduce the newly proposed probe to the neutron and proton chemical potential (and density) difference, which is called as the isobaric yield ratio difference (IBD). The IBD probe is related to the chemical potential difference of neutrons and protons between two reactions, at the same time, the nuclear density difference between two reactions. The relationship between the IBD probe and the isoscaling method has also been discussed.

Waste paper for recycling: Overview and identification of potentially critical substances.

PubMed

Pivnenko, Kostyantyn; Eriksson, Eva; Astrup, Thomas F

2015-11-01

Paper product manufacturing involves a variety of chemicals used either directly in paper and pulp production or in the conversion processes (i.e. printing, gluing) that follow. Due to economic and environmental initiatives, paper recycling rates continue to rise. In Europe, recycling has increased by nearly 20% within the last decade or so, reaching a level of almost 72% in 2012. With increasing recycling rates, lower quality paper fractions may be included. This may potentially lead to accumulation or un-intended spreading of chemical substances contained in paper, e.g. by introducing chemicals contained in waste paper into the recycling loop. This study provides an overview of chemicals potentially present in paper and applies a sequential hazard screening procedure based on the intrinsic hazard, physical-chemical and biodegradability characteristics of the substances. Based on the results, 51 substances were identified as potentially critical (selected mineral oils, phthalates, phenols, parabens, as well as other groups of chemicals) in relation to paper recycling. It is recommended that these substances receive more attention in waste paper. Copyright © 2015 Elsevier Ltd. All rights reserved.

Investigation of the Photochemical Method for Uranium Isotope Separation

DOE R&D Accomplishments Database

Urey, H. C.

1943-07-10

To find a process for successful photochemical separation of isotopes several conditions have to be fulfilled. First, the different isotopes have to show some differences in the spectrum. Secondly, and equally important, this difference must be capable of being exploited in a photochemical process. Parts A and B outline the physical and chemical conditions, and the extent to which one might expect to find them fulfilled. Part C deals with the applicability of the process.

The Coupling of Related Demonstrations to Illustrate Principles in Chemical Kinetics and Equilibrium

NASA Astrophysics Data System (ADS)

Pacer, Richard A.

1997-05-01

Two very simple lecture demonstrations, both involving the reaction of magnesium with one or more dilute acids, are linked together to illustrate principles in chemical kinetics and equilibrium. In the first, crumpled Mg ribbon is placed in the nipple of a baby bottle holding 200 mL of 0.40 M HCl. The bottle is inverted into a large beaker of water, and the volume of H2 gas generated in one minute is measured. the experiment is repeated with 0.60 M HCl. The rate law, Rate = k[H+]n, is developed from the data. In the second, equal lengths of Mg ribbon are placed in small beakers or Petri dishes, on an overhead projector, containing equal (0.80 to 1.0 M) concentrations of HCl, H3BO3, and CH3CO2H. Acids are not identified; students are merely told that 'Acids A, B, and C are of the same molarity.' Students are then asked to explain why the rates are so different, which serves as a lead-in for the instructor to explain the meaning of a Ka value. Students readily conclude that one of the acids must be a strong acid, but are puzzled by the other two. [The enormous difference in the Ka values of acetic and boric acids results in a striking difference in their reaction rates.

Application of the Firefly and Luus-Jaakola algorithms in the calculation of a double reactive azeotrope

NASA Astrophysics Data System (ADS)

Mendes Platt, Gustavo; Pinheiro Domingos, Roberto; Oliveira de Andrade, Matheus

2014-01-01

The calculation of reactive azeotropes is an important task in the preliminary design and simulation of reactive distillation columns. Classically, homogeneous nonreactive azeotropes are vapor-liquid coexistence conditions where phase compositions are equal. For homogeneous reactive azeotropes, simultaneous phase and chemical equilibria occur concomitantly with equality of compositions (in the Ung-Doherty transformed space). The modeling of reactive azeotrope calculation is represented by a nonlinear algebraic system with phase equilibrium, chemical equilibrium and azeotropy equations. This nonlinear system can exhibit more than one solution, corresponding to a double reactive azeotrope. In a previous paper (Platt et al 2013 J. Phys.: Conf. Ser. 410 012020), we investigated some numerical aspects of the calculation of reactive azeotropes in the isobutene + methanol + methyl-tert-butyl-ether (with two reactive azeotropes) system using two metaheuristics: the Luus-Jaakola adaptive random search and the Firefly algorithm. Here, we use a hybrid structure (stochastic + deterministic) in order to produce accurate results for both azeotropes. After identifying the neighborhood of the reactive azeotrope, the nonlinear algebraic system is solved using Newton's method. The results indicate that using metaheuristics and some techniques devoted to the calculation of multiple minima allows both azeotropic coordinates in this reactive system to be obtains. In this sense, we provide a comprehensive analysis of a useful framework devoted to solving nonlinear systems, particularly in phase equilibrium problems.

Electropulse treatment of water solution of humic substances in a layer iron granules in process of water treatment

NASA Astrophysics Data System (ADS)

Lobanova, G. L.; Yurmazova, T. A.; Shiyan, L. N.; Machekhina, K. I.

2016-02-01

The present work is a part of a continuations study of the physical and chemical processes complex in natural waters containing humic-type organic substances at the influence of pulsed electrical discharges in a layer of iron pellets. The study of humic substances processing in the iron granules layer by means of pulsed electric discharge for the purpose of water purification from organic compounds humic origin from natural water of the northern regions of Russia is relevant for the water treatment technologies. In case of molar humate sodium - iron ions (II) at the ratio 2:3, reduction of solution colour and chemical oxygen demand occur due to the humate sodium ions and iron (II) participation in oxidation-reduction reactions followed by coagulation insoluble compounds formation at a pH of 6.5. In order to achieve this molar ratio and the time of pulsed electric discharge, equal to 10 seconds is experimentally identified. The role of secondary processes that occur after disconnection of the discharge is shown. The time of contact in active erosion products with sodium humate, equal to 1 hour is established. During this time, the value of permanganate oxidation and iron concentration in solution achieves the value of maximum permissible concentrations and further contact time increase does not lead to the controlled parameters change.

Methods used to characterize the chemical composition and biological activity of environmental waters throughout the United States, 2012-14

USGS Publications Warehouse

Romanok, Kristin M.; Reilly, Timothy J.; Barber, Larry B.; Boone, J. Scott; Buxton, Herbert T.; Foreman, William T.; Furlong, Edward T.; Hladik, Michelle; Iwanowicz, Luke R.; Journey, Celeste A.; Kolpin, Dana W.; Kuivila, Kathryn; Loftin, Keith A.; Mills, Marc A.; Meyer, Michael T.; Orlando, James L.; Smalling, Kelly L.; Villeneuve, Daniel L.; Bradley, Paul M.

2017-03-22

A vast array of chemical compounds are in wide commercial use in the United States, and the potential ecological and human-health effect of exposure to chemical mixtures has been identified as a high priority in environment health science. Awareness of the potential effects of low-level chemical exposures is rising. The U.S. Geological Survey, in cooperation with the U.S. Environmental Protection Agency, conducted a study in which samples were collected from 38 streams in 25 States to provide an overview of contaminants found in stream water across the Nation. Additionally, biological screening assays were used to help determine any potential ecological and human-health effects of these chemical mixtures and to prioritize target chemicals for future toxicological studies. This report describes the site locations and the sampling and analytical methods and quality-assurance procedures used in the study.

Local optical control of ferromagnetism and chemical potential in a topological insulator

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

Yeats, Andrew L.; Mintun, Peter J.; Pan, Yu

Many proposed experiments involving topological insulators (TIs) require spatial control over time-reversal symmetry and chemical potential. We demonstrate reconfigurable micron-scale optical control of both magnetization (which breaks time-reversal symmetry) and chemical potential in ferromagnetic thin films of Cr-(Bi,Sb) 2Te 3 grown on SrTiO 3. By optically modulating the coercivity of the films, we write and erase arbitrary patterns in their remanent magnetization, which we then image with Kerr microscopy. Additionally, by optically manipulating a space charge layer in the underlying SrTiO 3 substrates, we control the local chemical potential of the films. This optical gating effect allows us to writemore » and erase p-n junctions in the films, which we study with photocurrent microscopy. Both effects are persistent and may be patterned and imaged independently on a few-micron scale. As a result, dynamic optical control over both magnetization and chemical potential of a TI may be useful in efforts to understand and control the edge states predicted at magnetic domain walls in quantum anomalous Hall insulators.« less

Bicanonical ab Initio Molecular Dynamics for Open Systems.

PubMed

Frenzel, Johannes; Meyer, Bernd; Marx, Dominik

2017-08-08

Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen [ J. Chem. Phys. 1995 , 102 , 2851 - 2863 ] to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant. As proof of concept, we demonstrate that solvation free energies can be computed from these bicanonical ab initio simulations upon directly superimposing pure bulk water and the respective aqueous solution being the two limiting systems. The method is useful in many circumstances, for instance for studying heterogeneous catalytic processes taking place on surfaces where the chemical potential of reactants rather than their number is controlled and opens a pathway toward ab initio simulations at constant electrochemical potential.

Local optical control of ferromagnetism and chemical potential in a topological insulator

DOE PAGES

Yeats, Andrew L.; Mintun, Peter J.; Pan, Yu; ...

2017-09-12

Many proposed experiments involving topological insulators (TIs) require spatial control over time-reversal symmetry and chemical potential. We demonstrate reconfigurable micron-scale optical control of both magnetization (which breaks time-reversal symmetry) and chemical potential in ferromagnetic thin films of Cr-(Bi,Sb) 2Te 3 grown on SrTiO 3. By optically modulating the coercivity of the films, we write and erase arbitrary patterns in their remanent magnetization, which we then image with Kerr microscopy. Additionally, by optically manipulating a space charge layer in the underlying SrTiO 3 substrates, we control the local chemical potential of the films. This optical gating effect allows us to writemore » and erase p-n junctions in the films, which we study with photocurrent microscopy. Both effects are persistent and may be patterned and imaged independently on a few-micron scale. As a result, dynamic optical control over both magnetization and chemical potential of a TI may be useful in efforts to understand and control the edge states predicted at magnetic domain walls in quantum anomalous Hall insulators.« less

Retrospective Assessment of Exposure to Chemicals for a Microelectronics and Business Machine Manufacturing Facility

PubMed Central

Fleming, Donald A.; Woskie, Susan R.; Jones, James H.; Silver, Sharon R.; Luo, Lian; Bertke, Stephen J.

2015-01-01

A retrospective exposure assessment was performed for use in a health outcomes study of a facility manufacturing circuit boards, business machines, and other equipment during the years 1969–2002. A matrix was developed identifying chemical use by department-year based on company-provided information. Use of six chemical agents (fiberglass, lead, methylene chloride, methyl chloroform, perchloroethylene, and trichloroethylene) and six chemical classes (acid-base, aromatic hydrocarbons, chlorinated hydrocarbons, other hydrocarbons, chlorofluorocarbons, and metals), and general (including unspecified) chemicals was identified. The matrix also contained an assignment for each department-year categorizing the potential for use of chemicals as negligible, intermittent/incidental, or routine. These department-based exposure matrix data were combined with work history data to provide duration of potential chemical use for workers. Negligible, intermittent/incidental or routine extent-of-chemical-use categories comprised 42.6%, 39.4%, and 17.9%, respectively, of total person-years of employment. Cumulative exposure scores were also developed, representing a relative measure of the cumulative extent of potential exposure to the six chemical agents, six chemical classes, and general (including unspecified) chemicals. Additionally, the study period was divided into manufacturing eras showing trends in chemical use, and showing that process use of trichloroethylene and methylene chloride ended in the mid-1980s and the mid-1990s, respectively. This approach may be useful in other assessments addressing a variety of chemicals, and with data constraints common to retrospective chemical exposure studies. PMID:24224613

Cyanographone and isocyanographone — Two asymmetrically functionalized graphene pseudohalides and their potential use in chemical sensing

NASA Astrophysics Data System (ADS)

Marsoner Steinkasserer, Lukas Eugen; Pohl, Vincent; Paulus, Beate

2018-02-01

Graphene pseudohalides are natural candidates for use in molecular sensing due to their greater chemical activity as compared to both graphene halides and pristine graphene. Though their study is still in its infancy, being hindered until recently by the unavailability of both selective and efficient procedures for their synthesis, they promise to considerably widen the application potential of chemically modified graphenes. Herein, we employ van der Waals density functional theory to study the structural and electronic properties of two selected graphene pseudohalides, namely, cyanographone and isocyanographone and investigate the potential use of the latter as a chemical sensor via electron transport calculations.

Modeling potential occupational inhalation exposures and associated risks of toxic organics from chemical storage tanks used in hydraulic fracturing using AERMOD.

PubMed

Chen, Huan; Carter, Kimberly E

2017-05-01

Various toxic chemicals used in hydraulic fracturing fluids may influence the inherent health risks associated with these operations. This study investigated the possible occupational inhalation exposures and potential risks related to the volatile organic compounds (VOCs) from chemical storage tanks and flowback pits used in hydraulic fracturing. Potential risks were evaluated based on radial distances between 5 m and 180 m from the wells for 23 contaminants with known inhalation reference concentration (RfC) or inhalation unit risks (IUR). Results show that chemicals used in 12.4% of the wells posed a potential acute non-cancer risks for exposure and 0.11% of the wells with may provide chronic non-cancer risks for exposure. Chemicals used in 7.5% of the wells were associated with potential acute cancer risks for exposure. Those chemicals used in 5.8% of the wells may be linked to chronic cancer risks for exposure. While eight organic compounds were associated with acute non-cancer risks for exposure (>1), methanol the major compound in the chemical storage tanks (1.00-45.49) in 7,282 hydraulic fracturing wells. Wells with chemicals additives containing formaldehyde exhibited both acute and chronic cancer risks for exposure with IUR greater than 10 -6 , suggesting formaldehyde was the dominant contributor to both types of risks for exposure in hydraulic fracturing. This study also found that due to other existing on-site emission sources of VOCs and the geographically compounded air concentrations from other surrounding wells, chemical emissions data from storage tanks and flowback pits used in this study were lower than reported concentrations from field measurements where higher occupational inhalation risks for exposure may be expected. Copyright © 2017 Elsevier Ltd. All rights reserved.