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Sample records for volatiles transport chemical

  1. Can clouds enhance long-range transport of low volatile, ionizable and surface-active chemicals?

    DEFF Research Database (Denmark)

    Franco, Antonio; Trapp, Stefan

    2011-01-01

    Atmospheric partitioning and transport of low volatile organic compounds is strongly influenced by the presence of water (e.g. clouds) and its deposition velocity (e.g. rainfall, snow). It was identified that the assumption of continuous rainfall underestimates the residence time and the transport...... substances. A modified version of the regional multimedia activity model for ionics MAMI, including twolayered atmosphere with atmospheric boundary layer (ABL) and lower/middle troposphere (LMT), interface partitioning, intermittent rainfall and variable cloud coverage was applied to a selection of ten low...... were run for a constant emission to the atmospheric boundary layer to identify key model inputs. The degradation rate, the duration of dry and wet periods and the parameters describing air-water bulk partitioning (KAW and T) and ionization (pKa and pH) determine the residence time in the ABL...

  2. Can clouds enhance long-range transport of low volatile, ionizable and surface-active chemicals?

    DEFF Research Database (Denmark)

    Franco, Antonio; Trapp, Stefan

    2011-01-01

    were run for a constant emission to the atmospheric boundary layer to identify key model inputs. The degradation rate, the duration of dry and wet periods and the parameters describing air-water bulk partitioning (KAW and T) and ionization (pKa and pH) determine the residence time in the ABL....... The longer residence time predicted for some compounds in the LMT is due to the capacity of clouds to sorb non-volatile molecules in the liquid water and at the interface of cloud droplets. The efficiency of wet deposition to remove low volatile organic pollutants from the atmosphere is limited primarily...

  3. Optimal directional volatile transport in retronasal olfaction

    Science.gov (United States)

    Ni, Rui; Michalski, Mark H.; Brown, Elliott; Doan, Ngoc; Zinter, Joseph; Ouellette, Nicholas T.; Shepherd, Gordon M.

    2015-01-01

    The ability of humans to distinguish the delicate differences in food flavors depends mostly on retronasal smell, in which food volatiles entrained into the airway at the back of the oral cavity are transported by exhaled air through the nasal cavity to stimulate the olfactory receptor neurons. Little is known whether food volatiles are preferentially carried by retronasal flow toward the nasal cavity rather than by orthonasal flow into the lung. To study the differences between retronasal and orthonasal flow, we obtained computed tomography (CT) images of the orthonasal airway from a healthy human subject, printed an experimental model using a 3D printer, and analyzed the flow field inside the airway. The results show that, during inhalation, the anatomical structure of the oropharynx creates an air curtain outside a virtual cavity connecting the oropharynx and the back of the mouth, which prevents food volatiles from being transported into the main stream toward the lung. In contrast, during exhalation, the flow preferentially sweeps through this virtual cavity and effectively enhances the entrainment of food volatiles into the main retronasal flow. This asymmetrical transport efficiency is also found to have a nonmonotonic Reynolds number dependence: The asymmetry peaks at a range of an intermediate Reynolds number close to 800, because the air curtain effect during inhalation becomes strongest in this range. This study provides the first experimental evidence, to our knowledge, for adaptations of the geometry of the human oropharynx for efficient transport of food volatiles toward the olfactory receptors in the nasal cavity. PMID:26553982

  4. Optimal directional volatile transport in retronasal olfaction.

    Science.gov (United States)

    Ni, Rui; Michalski, Mark H; Brown, Elliott; Doan, Ngoc; Zinter, Joseph; Ouellette, Nicholas T; Shepherd, Gordon M

    2015-11-24

    The ability of humans to distinguish the delicate differences in food flavors depends mostly on retronasal smell, in which food volatiles entrained into the airway at the back of the oral cavity are transported by exhaled air through the nasal cavity to stimulate the olfactory receptor neurons. Little is known whether food volatiles are preferentially carried by retronasal flow toward the nasal cavity rather than by orthonasal flow into the lung. To study the differences between retronasal and orthonasal flow, we obtained computed tomography (CT) images of the orthonasal airway from a healthy human subject, printed an experimental model using a 3D printer, and analyzed the flow field inside the airway. The results show that, during inhalation, the anatomical structure of the oropharynx creates an air curtain outside a virtual cavity connecting the oropharynx and the back of the mouth, which prevents food volatiles from being transported into the main stream toward the lung. In contrast, during exhalation, the flow preferentially sweeps through this virtual cavity and effectively enhances the entrainment of food volatiles into the main retronasal flow. This asymmetrical transport efficiency is also found to have a nonmonotonic Reynolds number dependence: The asymmetry peaks at a range of an intermediate Reynolds number close to 800, because the air curtain effect during inhalation becomes strongest in this range. This study provides the first experimental evidence, to our knowledge, for adaptations of the geometry of the human oropharynx for efficient transport of food volatiles toward the olfactory receptors in the nasal cavity.

  5. Chemical transport reactions

    CERN Document Server

    Schäfer, Harald

    2013-01-01

    Chemical Transport Reactions focuses on the processes and reactions involved in the transport of solid or liquid substances to form vapor phase reaction products. The publication first offers information on experimental and theoretical principles and the transport of solid substances and its special applications. Discussions focus on calculation of the transport effect of heterogeneous equilibria for a gas motion between equilibrium spaces; transport effect and the thermodynamic quantities of the transport reaction; separation and purification of substances by means of material transport; and

  6. TMVOC, simulator for multiple volatile organic chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Pruess, Karsten; Battistelli, Alfredo

    2003-03-25

    TMVOC is a numerical simulator for three-phase non-isothermal flow of water, soil gas, and a multicomponent mixture of volatile organic chemicals (VOCs) in multidimensional heterogeneous porous media. It is an extension of the TOUGH2 general-purpose simulation program developed at the Lawrence Berkeley National Laboratory. TMVOC is designed for applications to contamination problems that involve hydrocarbon fuel or organic solvent spills in saturated and unsaturated zones. It can model contaminant behavior under ''natural'' environmental conditions, as well as for engineered systems, such as soil vapor extraction, groundwater pumping, or steam-assisted source remediation. TMVOC is upwards compatible with T2VOC (Falta et al., 1995) and can be initialized from T2VOC-style initial conditions. The main enhancements in TMVOC relative to T2VOC are as follows: a multicomponent mixture of volatile organic chemicals can be modeled; any and all combinations of the three phases water-oil-gas are treated; several non-condensible gases may be present; diffusion is treated in all phases in a manner that is fully coupled with phase partitioning. This paper gives a brief summary of the methodology used in TMVOC as well as highlighting some implementation issues. Simulation of a NAPL spill and subsequent remediation is discussed for a 2-D vertical section of a saturated-unsaturated flow problem.

  7. Transport, behavior, and fate of volatile organic compounds in streams

    Science.gov (United States)

    Rathbun, R.E.

    2000-01-01

    Volatile organic compounds (VOCs) are compounds with chemical and physical properties that allow the compounds to move freely between the water and air phases of the environment. VOCs are widespread in the environment because of this mobility. Many VOCs have properties that make them suspected or known hazards to the health of humans and aquatic organisms. Consequently, understanding the processes affecting the concentration and distribution of VOCs in the environment is necessary. The transport, behavior, and fate of VOCs in streams are determined by combinations of chemical, physical, and biological processes. These processes are volatilization, absorption, wet and dry deposition, microbial degradation, sorption, hydrolysis, aquatic photolysis, oxidation, chemical reaction, biocon-centration, advection, and dispersion. The relative importance of each of these processes depends on the characteristics of the VOC and the stream. The U.S. Geological Survey National Water-Quality Assessment Program selected 55 VOCs for study. This article reviews the characteristics of the various processes that could affect the transport, behavior, and fate of these VOCs in streams.

  8. Atmospheric transport of persistent semi-volatile organic chemicals to the Arctic and cold condensation in the mid-troposphere – Part 1: 2-D modeling in mean atmosphere

    Directory of Open Access Journals (Sweden)

    J. Ma

    2010-08-01

    Full Text Available In the first part of this study for revisiting the cold condensation effect on global distribution of semi-volatile organic chemicals (SVOCs, the atmospheric transport of SVOCs to the Arctic in the mid-troposphere in a mean meridional atmospheric circulation over the Northern Hemisphere was simulated by a two-dimensional (2-D atmospheric transport model. Results show that under the mean meridional atmospheric circulation the long-range atmospheric transport of SVOCs from warm latitudes to the Arctic occurs primarily in the mid-troposphere. Although major sources are in low and mid-latitude soils, the modeled air concentration of SVOCs in the mid-troposphere is of the same order as or higher than that near the surface, demonstrating that the mid-troposphere is an important pathway and reservoir of SVOCs. The cold condensation of the chemicals is also likely to take place in the mid-troposphere over a source region of SVOCs in warm low latitudes through interacting with clouds. We demonstrate that the temperature dependent vapour pressure and atmospheric degradation rate of SVOCs exhibit similarities between lower atmosphere over the Arctic and the mid-troposphere over a tropical region. Frequent occurrence of atmospheric ascending motion and convection over warm latitudes carry the chemicals to a higher altitude where some of these chemicals may partition onto solid or aqueous phase through interaction with atmospheric aerosols, cloud water droplets and ice particles, and become more persistent at lower temperatures. Stronger winds in the mid-troposphere then convey solid and aqueous phase chemicals to the Arctic where they sink by large-scale descending motion and wet deposition. Using calculated water droplet-air partitioning coefficient of several persistent organic semi-volatile chemicals under a mean air temperature profile from the equator to the North Pole we propose that clouds are likely important sorbing media for SVOCs and pathway of

  9. Emission and Chemical Transformation of Biogenic Volatile Organic Compounds (echo)

    Science.gov (United States)

    Koppmann, R.; Hoffmann, T.; Kesselmeier, J.; Schatzmann, M.

    Forests are complex sources of biogenic volatile organic compounds (VOC) in the planetary boundary layer. The impact of biogenic VOC on tropospheric photochem- istry, air quality, and the formation of secondary products affects our climate on a regional and global scale but is far from being understood. A considerable lack of knowledge exists concerning a forest stand as a net source of reactive trace com- pounds, which are transported directly into the planetary boundary layer (PBL). In particular, little is known about the amounts of VOC which are processed within the canopy. The goal of ECHO, which is presented in this poster, is to investigate these questions and to improve our understanding of biosphere-atmosphere interactions and their effects on the PBL. The investigation of emissions, chemical processing and vertical transport of biogenic VOC will be carried out in and above a mixed forest stand in Jülich, Germany. A large set of trace gases, free radicals and meteorologi- cal parameters will be measured at different heights in and above the canopy, covering concentrations of VOC, CO, O3, organic nitrates und NOx as well as organic aerosols. For the first time concentration profiles of OH, HO2, RO2 und NO3 radicals will be measured as well together with the actinic UV radiation field and photolysis frequen- cies of all relevant radical precursors (O3, NO2, peroxides, oxygenated VOC). The different tasks of the field experiments will be supported by simulation experiments investigating the primary emission and the uptake of VOC by the plants in stirred tank reactors, soil parameters and soil emissions in lysimeter experiments, and the chem- ical processing of the trace gases as observed in and above the forest stand in the atmosphere simulation chamber SAPHIR. The planning and interpretation of the field experiments is supported by simulations of the field site in a wind tunnel.

  10. Health risks in international container and bulk cargo transport due to volatile toxic compounds

    DEFF Research Database (Denmark)

    Baur, Xaver; Budnik, Lygia T; Zhao, Zhiwei

    2015-01-01

    on the toxic substance, its chemical reactivity, concentration, the temperature, the contaminated matrix (goods and packing materials), and the packing density in the transport units. Regulations on declaration and handling dangerous goods are mostly not followed. It is obvious that this hazardous situation...... shown to contain volatile toxic substances above the exposure limit values. Possible exposure to these toxic chemicals may occur not only for the applicators but also the receiver by off gassing from products, packing materials or transport units like containers. A number of intoxications, some...... with lethal outcome, occur not only during the fumigation, but also during freight transport (on bulk carriers and other transport vessels), as well as in the logistic lines during loading and unloading. Risk occupations include dock-workers, seafarers, inspectors, as well as the usually uninformed workers...

  11. Lactational transfer of volatile chemicals in breast milk.

    Science.gov (United States)

    Fisher, J; Mahle, D; Bankston, L; Greene, R; Gearhart, J

    1997-06-01

    Lactational transfer of chemicals to nursing infants is a concern for occupational physicians when women who are breast-feeding return to the workplace. Some work environments, such as paint shops, have atmospheric contamination from volatile organic chemicals (VOCs). Very little is known about the extent of exposure a nursing infant may receive from the mother's occupational exposure. A physiologically based pharmacokinetic model was developed for a lactating woman to estimate the amount of chemical that a nursing infant ingests for a given nursing schedule and maternal occupational exposure. Human blood/air and milk/air partition coefficients (PCs) were determined for 19 VOCs. Milk/blood PC values were above 3 for carbon tetrachloride, methylchloroform, perchloroethylene, and 1,4-dioxane, while the remaining 16 chemicals had milk/blood PC values of less than 3. Other model parameters, such as solid tissue PC values, metabolic rate constants, blood flow rates, and tissue volumes were taken from the literature and incorporated into the lactation model. In a simulated exposure of a lactating woman to a threshold limit value concentration of an individual chemical, only perchloroethylene, bromochloroethane, and 1,4-dioxane exceeded the U.S. Environmental Protection Agency non-cancer drinking water ingestion rates for children. Very little data exists on the pharmacokinetics of lactational transfer of volatile organics. More data are needed before the significance of the nursing exposure pathway can be adequately ascertained. Physiologically based pharmacokinetic models can play an important role in assessing lactational transfer of chemicals.

  12. Chemical characteristics and volatile profile of genetically modified peanut cultivars.

    Science.gov (United States)

    Ng, Ee Chin; Dunford, Nurhan T; Chenault, Kelly

    2008-10-01

    Genetic engineering has been used to modify peanut cultivars for improving agronomic performance and pest resistance. Food products developed through genetic engineering have to be assessed for their safety before approval for human consumption. Preservation of desirable chemical, flavor and aroma attributes of the peanut cultivars during the genetic modifications is critical for acceptance of genetically modified peanuts (GMP) by the food industry. Hence, the main objective of this study is to examine chemical characteristics and volatile profile of GMP. The genetically modified peanut cultivars, 188, 540 and 654 were obtained from the USDA-ARS in Stillwater, Oklahoma. The peanut variety Okrun was examined as a control. The volatile analysis was performed using a gas chromatograph/mass spectrometer (GC/MS) equipped with an olfactory detector. The peanut samples were also analyzed for their moisture, ash, protein, sugar and oil compositions. Experimental results showed that the variations in nutritional composition of peanut lines examined in this study were within the values reported for existing cultivars. There were minor differences in volatile profile among the samples. The implication of this study is significant, since it shows that peanut cultivars with greater pest and fungal resistance were successfully developed without major changes in their chemical characteristics.

  13. Wildlife ecological screening levels for inhalation of volatile organic chemicals.

    Science.gov (United States)

    Gallegos, Patricia; Lutz, Jill; Markwiese, James; Ryti, Randall; Mirenda, Rich

    2007-06-01

    For most chemicals, evaluation of ecological risk typically does not address inhalation because ingestion dominates exposure. However, burrowing ecological receptors have an increased exposure potential from inhalation at sites contaminated with volatile chemicals in the subsurface. Evaluation of ecological risk from contaminants like volatile organic chemicals (VOCs) is constrained by a lack of relevant ecological screening levels (ESLs). To address this need, inhalation ESLs were developed for 16 VOCs: Acetone, benzene, carbon tetrachloride, chloroform, chloromethane, dichlorodifluoromethane, 1,1-dichloroethane, 1,2-dichloroethane, 1,1-dichloroethene, methylene chloride, tetrachloroethene, toluene, 1,1,1-trichloroethane, trichloroethene, trichlorofluoromethane, and total xylene. These ESLs are based on Botta's pocket gopher (Thomomys bottae) as a representative fossorial receptor. The ESLs are presented with an emphasis on the process for developing inhalation toxicity reference values to illustrate the selection of suitable toxicity data and effect levels from the literature. The resulting ESLs provide a quantitative method for evaluating ecological risk of VOCs through comparison to relevant exposure data such as direct burrow-air measurements. The toxicity reference value development and ESL calculation processes and assumptions detailed here are provided as bases from which risk assessors can use or refine to suit site-specific needs with respect to toxicity and exposure inputs.

  14. Chemical generation of volatile species of copper - Optimization, efficiency and investigation of volatile species nature.

    Science.gov (United States)

    Šoukal, Jakub; Benada, Oldřich; Matoušek, Tomáš; Dědina, Jiří; Musil, Stanislav

    2017-07-18

    This work is a comprehensive study on chemical generation of volatile species (VSG) of copper for analytical atomic spectrometry. VSG was carried out in a flow injection mode in a special arrangement of the generator. Atomization in a diffusion flame atomizer (DF) with atomic absorption spectrometry detection was mostly used for VSG optimization. Inductively coupled plasma mass spectrometry (ICP-MS) was utilized to investigate generation efficiencies and feasibility of VSG system for ultratrace analysis. Concentration of individual reagents, namely of nitric acid, sodium tetrahydroborate and various reaction modifiers, was optimized with respect to generation efficiency. Triton X-100 and Antifoam B were chosen as the best combination of the modifiers owing to sixfold increase in sensitivity, decrease of tailing of measured signals and long-term repeatability. The addition of 500 μg L(-1) of Ag was found crucial to maintain identical generation efficiency at low concentrations of Cu. This phenomenon was ascribed to the change in the size of generated species. The release and generation efficiency were accurately determined as 56-58 and 31-32%, respectively. The contribution of co-generated aerosol to release and generation efficiency measured by means of Cs and Ba was found negligible, only 0.40 and 0.13%, respectively, which underlines highly efficient VSG of Cu. The nature of volatile species was investigated by various approaches. The results cannot provide the decisive evidence. However, experiments with the DF, ICP-MS and transmission electron microscopy (TEM) indicate that the generated species are not volatile in the true sense but that they are strongly associated with fine aerosol co-generated during VSG. Cu clusters or nanoparticles of very small size (copper hydride cannot be conclusively excluded. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Improved exposure estimation in soil screening and clean-up criteria for volatile organic chemicals.

    Science.gov (United States)

    DeVaull, George E

    2017-02-18

    Soil clean-up criteria define acceptable concentrations of organic chemical constituents for exposed humans. These criteria sum the estimated soil exposure over multiple pathways. Assumptions for ingestion, dermal contact, and dust exposure generally presume a chemical persists in surface soils at a constant concentration level for the entire exposure duration. For volatile chemicals this is an unrealistic assumption. A calculation method is presented for surficial soil criteria which include volatile depletion of chemical for these uptake pathways. The depletion estimates compare favorably with measured concentration profiles and with field measurements of soil concentration. Corresponding volatilization estimates compare favorably with measured data for a wide range of volatile and semi-volatile chemicals, including instances with and without the presence of a mixed-chemical residual phase. Selected examples show application of the revised factors in estimating screening levels for benzene in surficial soils. This article is protected by copyright. All rights reserved.

  16. Transport of volatile organic compounds across the capillary fringe

    Science.gov (United States)

    McCarthy, Kathleen A.; Johnson, Richard L.

    1993-01-01

    Physical experiments were conducted to investigate the transport of a dissolved volatile organic compound (trichloroethylene, TCE) from shallow groundwater to the unsaturated zone under a variety of conditions including changes in the soil moisture profile and water table position. Experimental data indicated that at moderate groundwater velocities (0.1 m/d), vertical mechanical dispersion was negligible and molecular diffusion was the dominant vertical transport mechanism. Under these conditions, TCE concentrations decreased nearly 3 orders of magnitude across the capillary fringe and soil gas concentrations remained low relative to those of underlying groundwater. Data collected during a water table drop showed a short-term increase in concentrations throughout most of the unsaturated zone, but these concentrations quickly declined and approached initial values after the water table was returned to its original level. In the deep part of the unsaturated zone, the water table drop resulted in a long-term decrease in concentrations, illustrating the effects of hysteresis in the soil moisture profile. A two-dimensional random walk advection-diffusion model was developed to simulate the experimental conditions, and numerical simulations agreed well with experimental data. A simpler, one-dimensional finite-difference diffusion-dispersion model was also developed. One-dimensional simulations based on molecular diffusion also agreed well with experimental data. Simulations which incorporated mechanical dispersion tended to overestimate flux across the capillary fringe. Good agreement between the one- and two-dimensional models suggested that a simple, one-dimensional approximation of vertical transport across the capillary fringe can be useful when conditions are appropriate.

  17. Chemical Pollution from Transportation Vehicles

    Science.gov (United States)

    Starkman, Ernest S.

    1969-01-01

    Recent publicity on electrically powered vehicles notwithstanding, the gasoline engine will probably be the principal power plant for passenger cars for at least the next decade. Chemical pollutants discharged by the gasoline engine are now under partial control. Motor cars of 1968 and 1969 model discharge only about 30 percent as much carbon monoxide and unburned hydrocarbons as do older models. In theory, carbon monoxide, unburned hydrocarbons and oxides of nitrogen ultimately can be completely removed from gasoline engine exhaust. In order to accomplish this it would be necessary to modify cars to operate satisfactorily on a lean mixture and perhaps to use a catalyst in the exhaust system. Present designs of gas turbines for aircraft and for future projected application to ground vehicles yield pollutants (except for smoke) at levels below those of gasoline engines for a decade to come. It has also been shown possible to eliminate smoke as well as odor from the gas turbine. Thus with proper effort it is feasible to reduce pollution of the atmosphere due to transportation to an acceptable level, even if electrically or alternatively powered vehicles cannot be developed for a decade. PMID:4183827

  18. The commuters' exposure to volatile chemicals and carcinogenic risk in Mexico City

    Science.gov (United States)

    Shiohara, Naohide; Fernández-Bremauntz, Adrián A.; Blanco Jiménez, Salvador; Yanagisawa, Yukio

    The commuters' exposure levels to volatile organic compounds were investigated in the following public transport modes: private car, microbus, bus, and metro along three commuting routes in the Metropolitan Area of Mexico City. The target chemicals were benzene, toluene, ethylbenzene, m/ p-xylene, and formaldehyde. Integrated samples were taken while traveling during the morning rush hour (weekdays 7:00-9:00 a.m.) for six consecutive weeks in June and July, 2002. Scheffe test showed that the average concentrations of all chemicals inside cars and microbuses were statistically higher than in metro trains ( Ptransport routes. These findings suggest that for commuting trips of comparable durations, car and microbus passengers are exposed to higher levels of volatile organic compounds than bus and metro commuters. These findings are consistent with previous studies looking at exposure of commuters to carbon monoxide. The lifetime carcinogenic risk from commuting by car was 2.0×10 -5-3.1×10 -5, that by microbus was 3.1×10 -5-4.0×10 -5, that by bus was 2.0×10 -5-2.7×10 -5, and that by metro was 1.3×10 -5-1.7×10 -5 in Mexico City.

  19. Chemical composition of the volatile oil from Zanthoxylum avicennae and antimicrobial activities and cytotoxicity

    Directory of Open Access Journals (Sweden)

    Yin Lin

    2014-01-01

    Full Text Available Background: Through literature retrieval, there has been no report on the research of the chemical components in Zanthoxylum avicennae (Lam. DC. This paper extracted and determined the chemical components of the volatile oil in Z. avicennae, and at the same time, measured and evaluated the bioactivity of the volatile oil in Z. avicennae. Materials and Methods: We extract the volatile oil in Z. avicennae by steam distillation method, determined the chemical composition of the volatile oil by GC-MS coupling technique, and adopt the peak area normalization method to measured the relative percentage of each chemical composition in the volatile oil. Meanwhile, we use the Lethal-to-prawn larva bioactivity experiment to screen the cytotoxicity activities of the volatile oil in Z. avicennae, and using the slanting test-tube experiment to determine and evaluate its antibacterial activities in vitro for the eight kinds of plant pathogenic fungi in the volatile oil of the Z. avicennae. Results: The results show that 68 kinds of compounds are determined from the volatile oil of Z. avicennae. The determined part takes up 97.89% of the total peak area. The main ingredients in the volatile oil of Z. avicennae are sesquiterpenoids and monoterpene. The test results show that the volatile oil in Z. avicennae has strong antibacterial activities and cytotoxicity, with the strongest antibacterial activity against the Rhizoctonia solani AG1-1A. Conclusion: This research results will provide reference data for understanding the chemical composition of the volatile oil in the aromatic plant of Z. avicennae and its bioactivity, and for its further development and application.

  20. Optimizing cyanobacteria growth conditions in a sealed environment to enable chemical inhibition tests with volatile chemicals.

    Science.gov (United States)

    Johnson, Tylor J; Zahler, Jacob D; Baldwin, Emily L; Zhou, Ruanbao; Gibbons, William R

    2016-07-01

    Cyanobacteria are currently being engineered to photosynthetically produce next-generation biofuels and high-value chemicals. Many of these chemicals are highly toxic to cyanobacteria, thus strains with increased tolerance need to be developed. The volatility of these chemicals may necessitate that experiments be conducted in a sealed environment to maintain chemical concentrations. Therefore, carbon sources such as NaHCO3 must be used for supporting cyanobacterial growth instead of CO2 sparging. The primary goal of this study was to determine the optimal initial concentration of NaHCO3 for use in growth trials, as well as if daily supplementation of NaHCO3 would allow for increased growth. The secondary goal was to determine the most accurate method to assess growth of Anabaena sp. PCC 7120 in a sealed environment with low biomass titers and small sample volumes. An initial concentration of 0.5g/L NaHCO3 was found to be optimal for cyanobacteria growth, and fed-batch additions of NaHCO3 marginally improved growth. A separate study determined that a sealed test tube environment is necessary to maintain stable titers of volatile chemicals in solution. This study also showed that a SYTO® 9 fluorescence-based assay for cell viability was superior for monitoring filamentous cyanobacterial growth compared to absorbance, chlorophyll α (chl a) content, and biomass content due to its accuracy, small sampling size (100μL), and high throughput capabilities. Therefore, in future chemical inhibition trials, it is recommended that 0.5g/L NaHCO3 is used as the carbon source, and that culture viability is monitored via the SYTO® 9 fluorescence-based assay that requires minimum sample size. Copyright © 2016 Elsevier B.V. All rights reserved.

  1. Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Based on theoretical linear solvation energy relationship and quantum chemical descriptors computed by AM1 Hamiltonian, a new model is developed to predict the partitioning of some volatile organic compounds between the plant cuticular matrix and air.

  2. INFLUENCE OF MACROMOLECULES ON CHEMICAL TRANSPORT

    Science.gov (United States)

    Macromolecules in the pore fluid influence the mobility of hydrophobic compounds through soils. his study evaluated the significance of macromolecules in facilitating chemical transport under laboratory conditions. Partition coefficients between 14C-labeled hexachlorobenzene and ...

  3. Fundamental aspects of plasma chemical physics transport

    CERN Document Server

    Capitelli, Mario; Laricchiuta, Annarita

    2013-01-01

    Fundamental Aspects of Plasma Chemical Physics: Tranpsort develops basic and advanced concepts of plasma transport to the modern treatment of the Chapman-Enskog method for the solution of the Boltzmann transport equation. The book invites the reader to consider actual problems of the transport of thermal plasmas with particular attention to the derivation of diffusion- and viscosity-type transport cross sections, stressing the role of resonant charge-exchange processes in affecting the diffusion-type collision calculation of viscosity-type collision integrals. A wide range of topics is then discussed including (1) the effect of non-equilibrium vibrational distributions on the transport of vibrational energy, (2) the role of electronically excited states in the transport properties of thermal plasmas, (3) the dependence of transport properties on the multitude of Saha equations for multi-temperature plasmas, and (4) the effect of the magnetic field on transport properties. Throughout the book, worked examples ...

  4. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Directory of Open Access Journals (Sweden)

    E. C. Apel

    2010-03-01

    Full Text Available The volatile organic compound (VOC distribution in the Mexico City Metropolitan Area (MCMA and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs but with a substantial contribution from oxygenated volatile organic compounds (OVOCs, predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry model and MOZART (Model for Ozone and Related chemical Tracers were able to approximate the observed MCMA daytime patterns and absolute values of the VOC OH reactivity. The MOZART model is also in agreement with observations showing that NMHCs dominate the reactivity distribution except in the afternoon hours. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height.

    A northeast transport event was studied in which air originating in the MCMA was intercepted aloft with the Department of Energy (DOE G1 on 18 March and downwind with the National Center for Atmospheric Research (NCAR C130 one day later on 19 March. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind; ozone was shown to be photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial extent and temporal evolution of the plume

  5. Real-time monitoring of volatile organic compounds using chemical ionization mass spectroscopy: Final report

    Energy Technology Data Exchange (ETDEWEB)

    Thornberg, S.M.; Mowry, C.D.; Keenan, M.R.; Bender, S.F.A. [Sandia National Labs., Albuquerque, NM (United States). Gas Analysis Lab.; Owen, T. [Intel Corp., Rio Rancho, NM (United States)

    1997-04-01

    Volatile organic compound (VOC) emission to the atmosphere is of great concern to semiconductor manufacturing industries, research laboratories, the public, and regulatory agencies. Some industries are seeking ways to reduce emissions by reducing VOCs at the point of use (or generation). This paper discusses the requirements, design, calibration, and use of a sampling inlet/quadrupole mass spectrometer system for monitoring VOCs in a semiconductor manufacturing production line. The system uses chemical ionization to monitor compounds typically found in the lithography processes used to manufacture semiconductor devices (e.g., acetone, photoresist). The system was designed to be transportable from tool to tool in the production line and to give the operator real-time feedback so the process(es) can be adjusted to minimize VOC emissions. Detection limits ranging from the high ppb range for acetone to the low ppm range fore other lithography chemicals were achieved using chemical ionization mass spectroscopy at a data acquisition rate of approximately 1 mass spectral scan (30 to 200 daltons) per second. A demonstration of exhaust VOC monitoring was performed at a working semiconductor fabrication facility during actual wafer processing.

  6. Behavior-modulating plant volatile chemical for aphids

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    4-methylthio-3-butenyl isothiocyanate, a volatile component of Raphanus sativus leaf, was found to attract Myzus persicae in the olfactometer and the field and significant differences were found at 0.001 and 0.01 level when compared with control. The compound was identified by GC,GC-MS and NMR.``

  7. Formation of volatile chemicals from thermal degradation of less volatile coffee components: quinic acid, caffeic acid, and chlorogenic acid.

    Science.gov (United States)

    Moon, Joon-Kwan; Shibamoto, Takayuki

    2010-05-12

    The less volatile constituents of coffee beans (quinic acid, caffeic acid, and chlorogenic acid) were roasted under a stream of nitrogen, air, or helium. The volatile degradation compounds formed were analyzed by gas chromatography and gas chromatography-mass spectrometry. Caffeic acid produced the greatest amount of total volatiles. Quinic acid and chlorogenic acid produced a greater number of volatiles under the nitrogen stream than under the air stream. These results suggest that the presence of oxygen does not play an important role in the formation of volatile compounds by the heat degradation of these chemicals. 2,5-Dimethylfuran formed in relatively large amounts (59.8-2231.0 microg/g) in the samples obtained from quinic acid and chlorogenic acid but was not found in the samples from caffeic acid. Furfuryl alcohol was found in the quinic acid (259.9 microg/g) and caffeic acid (174.4 microg/g) samples roasted under a nitrogen stream but not in the chlorogenic sample. The three acids used in the present study do not contain a nitrogen atom, yet nitrogen-containing heterocyclic compounds, pyridine, pyrrole, and pyrazines, were recovered. Phenol and its derivatives were identified in the largest quantities. The amounts of total phenols ranged from 60.6 microg/g (quinic acid under helium) to 89893.7 microg/g (caffeic acid under helium). It was proposed that phenol was formed mainly from quinic acid and that catechols were formed from caffeic acid. Formation of catechol from caffeic acid under anaerobic condition indicates that the reaction participating in catechol formation was not oxidative degradation.

  8. High Throughput Exposure Modeling of Semi-Volatile Chemicals in Articles of Commerce (SOT)

    Science.gov (United States)

    Chemical components of consumer products and articles of commerce such as carpet and clothing are key drivers of exposure in the near-field environment. These chemicals include semi-volatile organic compounds (SVOCs), some of which have been shown to alter endocrine functionality...

  9. Real-Time Measurement of Volatile Chemicals Released by Bed Bugs during Mating Activities

    DEFF Research Database (Denmark)

    Kilpinen, Ole Østerlund; Liu, Dezhao; Adamsen, Anders Peter

    2012-01-01

    In recent years, bed bug (Hemiptera: Cimicidae) problems have increased dramatically in many parts of the world, leading to a renewed interest in their chemical ecology. Most studies of bed bug semiochemicals have been based on the collection of volatiles over a period of time followed by chemical...

  10. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Directory of Open Access Journals (Sweden)

    W. Junkermann

    2009-11-01

    Full Text Available The volatile organic compound (VOC distribution in the Mexico City Metropolitan Area (MCMA and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs but with a substantial contribution from oxygenated volatile organic compounds (OVOCs, predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry model and MOZART (Model for Ozone and Related chemical Tracers were able to reproduce the general features of the daytime cycle of the VOC OH reactivity distribution showing that NMHCs dominate the distribution except in the afternoon hours and that the VOC OH reactivity peaks in the early morning due to high morning emissions from the city into a shallow boundary layer. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height. In addition, a plume was studied in which air was advected out of the MCMA and intercepted downwind with the DOE G1 on 18~March and the NCAR C130 one day later on 19~March. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind. Ozone and many OVOCs were photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial and temporal extent of the 19~March plume and to help interpret

  11. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Energy Technology Data Exchange (ETDEWEB)

    Apel, E.; Springston, S.; Karl, T.; Emmons, L.; Flocke, F.; Hills, A. J.; Madronich, S.; Lee-Taylor, J.; Fried, A.; Weibring, P.; Walega, J.; Richter, D., Tie, X.; Mauldin, L.; Campos, T.; Sive, B.; Kleinman, L.; Springston, S., Zaveri, R.; deGouw, J.; Zheng, J.; Zhang, R.; Rudolph, J.; Junkermann, W.; Riemer, D. D.

    2009-11-01

    The volatile organic compound (VOC) distribution in the Mexico City Metropolitan Area (MCMA) and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs) but with a substantial contribution from oxygenated volatile organic compounds (OVOCs), predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry) model and MOZART (Model for Ozone and Related chemical Tracers) were able to reproduce the general features of the daytime cycle of the VOC OH reactivity distribution showing that NMHCs dominate the distribution except in the afternoon hours and that the VOC OH reactivity peaks in the early morning due to high morning emissions from the city into a shallow boundary layer. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height. In addition, a plume was studied in which air was advected out of the MCMA and intercepted downwind with the DOE G1 on 18 March and the NCAR C130 one day later on 19 March. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind. Ozone and many OVOCs were photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial and temporal extent of the 19 March plume and to help interpret the OH

  12. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Energy Technology Data Exchange (ETDEWEB)

    Apel, Eric; Emmons, L.; Karl, Thomas G.; Flocke, Frank M.; Hills, A. J.; Madronich, Sasha; Lee-Taylor, J.; Fried, Alan; Weibring, P.; Walega, J.; Richter, Dirk; Tie, X.; Mauldin, L.; Campos, Teresa; Weinheimer, Andrew J.; Knapp, David; Sive, B.; Kleinman, Lawrence I.; Springston, S.; Zaveri, Rahul A.; Ortega, John V.; Voss, Paul B.; Blake, D. R.; Baker, Angela K.; Warneke, Carsten; Welsh-Bon, Daniel; de Gouw, Joost A.; Zheng, J.; Zhang, Renyi; Rudolph, Jochen; Junkermann, W.; Riemer, D.

    2010-01-01

    The volatile organic compound (VOC) distribution in the Mexico City Metropolitan Area (MCMA) and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs) but with a substantial contribution from oxygenated volatile organic compounds (OVOCs), predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry) model and MOZART (Model for Ozone and Related chemical Tracers) were able to reproduce the general features of the daytime cycle of the VOC OH reactivity distribution showing that NMHCs dominate the distribution except in the afternoon hours and that the VOC OH reactivity peaks in the early morning due to high morning emissions from the city into a shallow boundary layer. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height. In addition, a plume was studied in which air was advected out of the MCMA and intercepted downwind with the DOE G1 on March 18 and the NCAR C130 one day later on March 19. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind. Ozone and many OVOCs were photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial and temporal extent of the March 19 plume and to help interpret the OH

  13. A new way for chemical degradation of plastic by natural volatile constituents of Ledum palustre

    Institute of Scientific and Technical Information of China (English)

    XIU Zhilong; ZHU Xiuling; ZHANG Daijia; YIN Jianzhong; WANG Dehe; AN Lijia

    2003-01-01

    A novel phenomenon of degradation of polypropylene plastic by volatile constituents of Ledum palustre is reported in this study. The characteristic of degradation is described by tensile strength, melting point, and scanning electron micrographs as well as optical micrographs. The chemical composition of volatile oil of Ledum palustre is analyzed by gas chrography and mass spectrometry. The mechanism of degradation and problems needed to be solved are also discussed.

  14. No evidence of volatile chemicals regulating reproduction in a multiple queen ant

    Science.gov (United States)

    Coston, Duncan J.; Gill, Richard J.; Hammond, Robert L.

    2011-07-01

    Efficient cooperation in eusocial insect colonies requires effective communication, and there is abundant evidence of non-volatile chemicals playing a role in regulating reproduction within colonies. In contrast, there have been fewer studies investigating the role of volatile chemicals. This study investigated the potential role of volatile chemicals in regulating queen reproduction either by directly inhibiting queen reproduction or by honestly signalling queen fecundity to workers. We tested this using multiple queen colonies of the ant ( Leptothorax acervorum) from a functionally monogynous population where one queen monopolizes all reproduction. Nine colonies, each with an established laying queen, were split to produce two colony fragments—one containing the reproducing queen (group 1) and one containing only previously non-reproducing queens (group 2). Each group was separated by a fine wire mesh preventing physical contact, but allowing volatile chemical contact. In each group 2 fragment, we found that a single formerly non-reproductive queen commenced reproduction and that the rate of egg laying and maximum number of eggs recorded did not significantly differ between groups 1 and 2, results that do not support volatile chemicals as playing a role in regulating queen reproduction. Instead, our findings suggest that physical contact is necessary to maintain functional monogyny.

  15. Chemically-resolved volatility measurements of organic aerosol fom different sources.

    Science.gov (United States)

    Huffman, J A; Docherty, K S; Mohr, C; Cubison, M J; Ulbrich, I M; Ziemann, P J; Onasch, T B; Jimenez, J L

    2009-07-15

    A newly modified fast temperature-stepping thermodenuder (TD) was coupled to a High Resolution Time-of-Flight Aerosol Mass Spectrometer for rapid determination of chemically resolved volatility of organic aerosols (OA) emitted from individual sources. The TD-AMS system was used to characterize primary OA (POA) from biomass burning, trash burning surrogates (paper and plastic), and meat cooking as well as chamber-generated secondary OA (SOA) from alpha-pinene and gasoline vapor. Almost all atmospheric models represent POA as nonvolatile, with no allowance for evaporation upon heating or dilution, or condensation upon cooling. Our results indicate that all OAs observed show semivolatile behavior and that most POAs characterized here were at least as volatile as SOA measured in urban environments. Biomass-burning OA (BBOA) exhibited a wide range of volatilities, but more often showed volatility similar to urban OA. Paper-burning resembles some types of BBOA because of its relatively high volatility and intermediate atomic oxygen-to-carbon (O/C) ratio, while meat-cooking OAs (MCOA) have consistently lower volatility than ambient OA. Chamber-generated SOA under the relatively high concentrations used intraditional experiments was significantly more volatile than urban SOA, challenging extrapolation of traditional laboratory volatility measurements to the atmosphere. Most OAs sampled show increasing O/C ratio and decreasing H/C (hydrogen-to-carbon) ratio with temperature, further indicating that more oxygenated OA components are typically less volatile. Future experiments should systematically explore a wider range of mass concentrations to more fully characterize the volatility distributions of these OAs.

  16. Metabolism by grasshoppers of volatile chemical constituents from Mangifera indica and Solanum paniculatum leaves.

    Science.gov (United States)

    Ramos, Clécio S; Ramos, Natália S M; Da Silva, Rodolfo R; Da Câmara, Cláudio A G; Almeida, Argus V

    2012-12-01

    The chemical volatiles from plant leaves and their biological activities have been extensively studied. However, no studies have addressed plant-chemical volatiles after undergoing the digestive process in host insects. Here we describe for the first time chemical profiles of volatile constituents from Solanum paniculatum and Mangifera indica leaves metabolized by grasshoppers. Both profiles were qualitatively and quantitatively different from the profiles of non-metabolized leaves. The amount of nerolidol, the major constituent of S. paniculatum leaves, decreased and other sesquiterpenes, such as spathulenol, were formed during the digestive process of the grasshopper Chromacris speciosa. In M. indica, the presence of phenylpropanoids was observed (dillapiole, Z-asarone, E-asarone and γ-asarone) in the leaves metabolized by the grasshopper Tropidacris collaris, but these compounds were not found in the non-metabolized leaves.

  17. Effect of non-Saccharomyces yeasts on the volatile chemical profile of Shiraz wine

    DEFF Research Database (Denmark)

    Whitener, M. E.B.; Stanstrup, J.; Carlin, S.

    2017-01-01

    with Saccharomyces cerevisiae (SC), had on the volatile chemical profile of Shiraz wine. Methods and Results: Shiraz grape must was inoculated with monocultures of the non-Saccharomyces yeasts, which were allowed to ferment until 2% v/v ethanol concentration was reached at which point, SC was added to complete...... the alcoholic fermentation. The control was SC in monoculture. The final wines were subjected to solid phase microextraction-GC × GC-time of flight-MS to evaluate the untargeted volatile metabolite profile of each treatment. Each fermentation produced a unique chemical profile. The LT–SC sequential fermentation...... for increased chemical complexity of the Shiraz volatile profile. Significance of the Study: The results demonstrate that there is no clear, singular trend for how different, non-Saccharomyces species of yeast – once thought to be wholly unfavourable in wine fermentations – will impact wine chemistry, flavour...

  18. 78 FR 23773 - Chemical Transportation Advisory Committee

    Science.gov (United States)

    2013-04-22

    ... of Hazardous Solid Bulk Residue b. Update on International Maritime Organization as it relates to the... Management; Notice of Federal Advisory Committee Meeting. SUMMARY: The Chemical Transportation Advisory... . (Preferred method to avoid delays in processing.) Fax: 202-493-2252. Mail: Docket Management Facility (M-30...

  19. Drug Transport and Pharmacokinetics for Chemical Engineers

    Science.gov (United States)

    Simon, Laurent; Kanneganti, Kumud; Kim, Kwang Seok

    2010-01-01

    Experiments in continuous-stirred vessels were proposed to introduce methods in pharmacokinetics and drug transport to chemical engineering students. The activities can be incorporated into the curriculum to illustrate fundamentals learned in the classroom. An appreciation for the role of pharmacokinetics in drug discovery will also be gained…

  20. Evaluation of a three-dimensional chemical transport model (PMCAMx) in the European domain during the EUCAARI May 2008 campaign

    NARCIS (Netherlands)

    Fountoukis, C.; Racherla, P.N.; Denier Van Der Gon, H.A.C.; Polymeneas, P.; Haralabidis, P.E.; Wiedensohler, A.; Pilinis, C.; Pandis, S.N.

    2011-01-01

    PMCAMx-2008, a detailed three dimensional chemical transport model (CTM), was applied to Europe to simulate the mass concentration and chemical composition of particulate matter (PM) during May 2008. The model includes a state-of-the-art organic aerosol module which is based on the volatility basis

  1. Evaluation of a three-dimensional chemical transport model (PMCAMx) in the European domain during the EUCAARI May 2008 campaign

    NARCIS (Netherlands)

    Fountoukis, C.; Racherla, P.N.; Denier Van Der Gon, H.A.C.; Polymeneas, P.; Haralabidis, P.E.; Wiedensohler, A.; Pilinis, C.; Pandis, S.N.

    2011-01-01

    PMCAMx-2008, a detailed three dimensional chemical transport model (CTM), was applied to Europe to simulate the mass concentration and chemical composition of particulate matter (PM) during May 2008. The model includes a state-of-the-art organic aerosol module which is based on the volatility basis

  2. Chemically-resolved aerosol volatility measurements from two megacity field studies

    Directory of Open Access Journals (Sweden)

    J. A. Huffman

    2009-09-01

    Full Text Available The volatilities of different chemical species in ambient aerosols are important but remain poorly characterized. The coupling of a recently developed rapid temperature-stepping thermodenuder (TD, operated in the range 54–230°C with a High-Resolution Time-of-Flight Aerosol Mass Spectrometer (HR-ToF-AMS during field studies in two polluted megacities has enabled the first direct characterization of chemically-resolved urban particle volatility. Measurements in Riverside, CA and Mexico City are generally consistent and show ambient nitrate as having the highest volatility of any AMS standard aerosol species while sulfate showed the lowest volatility. Total organic aerosol (OA showed volatility intermediate between nitrate and sulfate, with an evaporation rate of 0.6%·K−1 near ambient temperature, although OA dominates the residual species at the highest temperatures. Different types of OA were characterized with marker ions, diurnal cycles, and positive matrix factorization (PMF and show significant differences in volatility. Reduced hydrocarbon-like OA (HOA, a surrogate for primary OA, POA, oxygenated OA (OOA, a surrogate for secondary OA, SOA, and biomass-burning OA (BBOA separated with PMF were all determined to be semi-volatile. The most aged OOA-1 and its dominant ion, CO2+, consistently exhibited the lowest volatility, with HOA, BBOA, and associated ions for each among the highest. The similar or higher volatility of HOA/POA compared to OOA/SOA contradicts the current representations of OA volatility in most atmospheric models and has important implications for aerosol growth and lifetime. A new technique using the AMS background signal was demonstrated to quantify the fraction of species up to four orders-of-magnitude less volatile than those detectable in the MS mode, which for OA represent ~5% of the non-refractory (NR OA signal. Our results strongly imply that all OA types should be considered

  3. Chemical composition and volatile compounds in the artisanal ...

    African Journals Online (AJOL)

    Araceli

    2012-09-27

    Sep 27, 2012 ... ends, the fermented product is transferred to copper ..... Clostridium bacteria or Kloeckera spp. yeast .... Evolution of chemical compounds during fermentation of A. angustifolia musts with and without addition of ammonium ...

  4. [Analysis of the chemical constituents of volatile oil from the Folium Rhododendri Daurici by supercritical CO2 extraction].

    Science.gov (United States)

    Jiao, Shu-qing; Liu, Feng-hua

    2009-02-01

    To compare the chemical constituents of volatile oils from Folium Rhododendri Daurici between supercritical CO2 extraction (SCE-CO2) and steam distillation (SD). The chemical constituents of volatile oils obtained by two methods were analyzed by GC-MS. 52 compounds in the volatile oil extracted by SCE-CO2 and 48 compounds in the volatile oil extracted by SD were separated and identified separately. There were 45 same components. The chemical constituents obtained by SCE-CO2 and SD are approached.

  5. Error estimation and adaptive chemical transport modeling

    Directory of Open Access Journals (Sweden)

    Malte Braack

    2014-09-01

    Full Text Available We present a numerical method to use several chemical transport models of increasing accuracy and complexity in an adaptive way. In largest parts of the domain, a simplified chemical model may be used, whereas in certain regions a more complex model is needed for accuracy reasons. A mathematically derived error estimator measures the modeling error and provides information where to use more accurate models. The error is measured in terms of output functionals. Therefore, one has to consider adjoint problems which carry sensitivity information. This concept is demonstrated by means of ozone formation and pollution emission.

  6. Chemically driven fluid transport in long microchannels

    Science.gov (United States)

    Shen, Mingren; Ye, Fangfu; Liu, Rui; Chen, Ke; Yang, Mingcheng; Ripoll, Marisol

    2016-09-01

    Chemical gradients maintained along surfaces can drive fluid flows by diffusio-osmosis, which become significant at micro- and nano-scales. Here, by means of mesoscopic simulations, we show that a concentration drop across microchannels with periodically inhomogeneous boundary walls can laterally transport fluids over arbitrarily long distances along the microchannel. The driving field is the secondary local chemical gradient parallel to the channel induced by the periodic inhomogeneity of the channel wall. The flow velocity depends on the concentration drop across the channel and the structure and composition of the channel walls, but it is independent of the overall channel length. Our work thus presents new insight into the fluid transport in long microchannels commonly found in nature and is useful for designing novel micro- or nano-fluidic pumps.

  7. Chemical element transport in stellar evolution models

    Science.gov (United States)

    Cassisi, Santi

    2017-01-01

    Stellar evolution computations provide the foundation of several methods applied to study the evolutionary properties of stars and stellar populations, both Galactic and extragalactic. The accuracy of the results obtained with these techniques is linked to the accuracy of the stellar models, and in this context the correct treatment of the transport of chemical elements is crucial. Unfortunately, in many respects calculations of the evolution of the chemical abundance profiles in stars are still affected by sometimes sizable uncertainties. Here, we review the various mechanisms of element transport included in the current generation of stellar evolution calculations, how they are implemented, the free parameters and uncertainties involved, the impact on the models and the observational constraints.

  8. Volatile emission in dry seeds as a way to probe chemical reactions during initial asymptomatic deterioration

    Science.gov (United States)

    The nature and kinetics of reactions in dry seeds determines how long they survive. We used gas chromatography to assay volatile organic compounds (VOC) emitted from seeds of three unrelated species as a means to non-invasively probe chemical changes during very dry, dry and humid (15, 33 and 75% RH...

  9. Chemical Composition, Antimicrobial and Antioxidant Activities of the Volatile Oil of Ganoderma pfeifferi Bres

    Directory of Open Access Journals (Sweden)

    Mohamed Al-Fatimi

    2016-04-01

    Full Text Available In a first study of the volatile oil of the mushroom basidiomycete Ganoderma pfeifferi Bres., the chemical composition and antimicrobial and antioxidant activities of the oil were investigated. The volatile oil was obtained from the fresh fruiting bodies of Ganoderma pfeifferi Bres. By hydrodistillation extraction and analyzed by GC-MS. The antimicrobial activity of the oil was evaluated against five bacteria strains and two types of fungi strains, using disc diffusion and broth microdilution methods. In addition, the antioxidant activity of the oil was determined using DPPH assay. Four volatile compounds representing 90.5% of the total oil were identified. The majority of the essential oil was dominated by 1-octen-3-ol (amyl vinyl carbinol 1 (73.6% followed by 1-octen-3-ol acetate 2 (12.4%, phenylacetaldehyde 3 (3.0% and 6-camphenol 4 (1.5%. The results showed that the Gram-positive bacteria species are more sensitive to the essential oil than Gram-negative bacteria. The oil showed strong antimicrobial activity against Staphylococcus aureus as well as Candida albicans. Moreover, the oil exhibited strong radical scavenging activity in the DPPH assay. This first report on the chemical composition and biological properties of G. pfeifferi volatile oil makes its pharmaceutical uses rational and provides a basis in the biological and phytochemical investigations of the volatile oils of Ganodermataceae species.

  10. The chemical transport model Oslo CTM3

    Directory of Open Access Journals (Sweden)

    O. A. Søvde

    2012-06-01

    Full Text Available We present here the global chemical transport model Oslo CTM3, an update of the Oslo CTM2. The update comprises a faster transport scheme, an improved wet scavenging scheme for large scale rain, updated photolysis rates and a new lightning parameterization. Oslo CTM3 is better parallelized and allows for stable, large time steps for advection, enabling more complex or high resolution simulations. Thorough comparisons between the Oslo CTM3, Oslo CTM2 and measurements are performed, and in general the Oslo CTM3 is found to reproduce measurements well. Inclusion of tropospheric sulfur chemistry and nitrate aerosols in CTM3 is shown to be important to reproduce tropospheric O3, OH and the CH4 lifetime well. Using the same meteorology to drive the two models, shows that some features related to transport are better resolved by the CTM3, such as polar cap transport, while features like transport close to the vortex edge are resolved better in the Oslo CTM2 due to its required shorter transport time step. The longer transport time steps in CTM3 result in larger errors e.g. near the jets, and when necessary, this can be remedied by using a shorter time step. An additional, more accurate and time consuming, treatment of polar cap transport is presented, however, both perform acceptably. A new treatment of the horizontal distribution of lightning is presented and found to compare well with measurements. Vertical distributions of lighting are updated, and tested against the old vertical distribution. The new profiles are found to produce more NOx in the tropical middle troposphere, and less at the surface and at high altitudes.

  11. Chemical composition of volatile oils from leaves of Nectandra megapotamica Spreng. (Lauraceae)

    Energy Technology Data Exchange (ETDEWEB)

    Romoff, Paulete; Ferreira, Marcelo J.P., E-mail: romoff@mackenzie.b [Universidade Presbiteriana Mackenzie, Sao Paulo, SP (Brazil). Centro de Ciencias e Humanidades; Padilla, Ricardo; Toyama, Daniela O.; Favero, Oriana A. [Universidade Presbiteriana Mackenzie, Sao Paulo, SP (Brazil). Centro de Ciencias Biologicas e da Saude; Lago, Joao Henrique G. [Universidade Federal de Sao Paulo (UNIFESP), Diadema, SP (Brazil). Dept. de Ciencias Exatas e da Terra

    2010-07-01

    The volatile oils from Nectandra megapotamica Spreng. leaves, collected in February and August of 2007 and at 7:00 and 12:00 h (samples A - D), were extracted by hydrodistillation and the chemical composition was analyzed by GC-FID and GC/MS. A total of nineteen compounds were identified with predominance of oxygenated sesquiterpenes, among them, a-bisabolol, was the main constituent (62.3-69.4 %). After chromatographic separation procedures, this compound was purified from crude oil and its structure was confirmed by analysis of NMR data. This paper describes for the first time the composition of the leaves volatile oil from N. megapotamica. (author)

  12. Determination of organic chemicals in human whole blood: Preliminary method development for volatile organics

    Energy Technology Data Exchange (ETDEWEB)

    Cramer, P.H.; Boggess, K.E.; Hosenfeld, J.M. (Midwest Research Institute, Kansas City, MO (USA)); Remmers, J.C.; Breen, J.J.; Robinson, P.E.; Stroup, C. (Environmental Protection Agency, Washington, DC (USA))

    1988-05-01

    Extensive commercial, industrial, and domestic use of volatile organic chemicals, virtually assures that the general population will be exposed to some level of this class of chemicals. Because blood interacts with the respiratory system and is a major component of the body, it is likely that the analysis of blood will show exposure to volatile organics. Monitoring of the blood in conjunction with monitoring of xenobiotic levels in urine and adipose tissue is an effective way to assess the total body burden resulting from exposure to a chemical. This article introduces a method for the detection and confirmation of selected volatile organics at parts-per-trillion (ppt) levels in whole human blood. Intended for routine use, the method consists of a dynamic headspace purge of water-diluted blood where a carrier gas sweeps the surface of the sample and removes a quantifiable amount of the volatile organics from the blood and into an adsorbent trap. The organics are thermally desorbed from the adsorbent trap and onto the analytical column in a gas-chromatographic/mass-spectrometric (GC/MS) system where limited mass-scan data are taken for qualitative and quantitative identification. Method validation results and limited population-survey results are also presented here.

  13. Vapor Transport of a Volatile Solvent for a Multicomponent Aerosol Droplet

    CERN Document Server

    Feng, James Q

    2015-01-01

    This work presents analytical formulas derived for evaluating vapor transport of a volatile solvent for an isolated multicomponent droplet in a quiescent environment, based on quasi-steady-state approximation. Among multiple solvent components, only one component is considered to be much more volatile than the rest such that other components are assumed to be nonvolatile remaining unchanged in the droplet during the process of (single-component) volatile solvent evaporation or condensation. For evaporating droplet, the droplet size often initially decreases following the familiar "d^2 law" at an accelerated rate. But toward the end, the rate of droplet size change diminishes due to the presence of nonvolatile cosolvent. Such an acceleration-deceleration reversal behavior is unique for evaporating multicomponent droplet, while the droplet of pure solvent has an accelerated rate of size change all the way through the end. This reversal behavior is also reflected in the droplet surface temperature evolution as "...

  14. Endemic Balkan parsnip Pastinaca hirsuta: the chemical profile of essential oils, headspace volatiles and extracts.

    Science.gov (United States)

    Jovanović, Snežana Č; Jovanović, Olga P; Petrović, Goran M; Stojanović, Gordana S

    2015-04-01

    The present study for the first time reports the chemical composition of the endemic Balkan parsnip Pastinaca hirsuta Pančić essential oil and headspace (HS) volatiles, obtained from fresh roots, stems, flowers and fruits, as well as fresh fruits n-hexane and diethyl ether extracts. According to GC-MS and GC-FID analyses, β-Pinene was one of the major components of the root and stem HS volatiles (50.6-24.1%). (E)-β-Ocimene was found in a significant percentage in the stem and flowers HS volatiles (31.6-57.3%). The most abundant constituent of the fruit HS, flower and fruit essential oils and both extracts was hexyl butanoate (70.5%, 31.1%, 80.4%, 47.4% and 52.7%, respectively). Apiole, accompanied by myristicin and (Z)-falcarinol, make up over 70% of the root essential oils. γ-Palmitolactone was the major component of the stem essential oils (51.9% at the flowering stage and 45.7% at the fruiting stage). Beside esters as dominant compounds, furanocoumarins were also identified in extracts. (Dis)similarity relations of examined plant samples were also investigated by the agglomerative hierarchical cluster analysis. The obtained results show there is difference in the composition of volatile components from different plant organs, while the stage of growth mainly affects the quantitative volatiles composition.

  15. Reactive Chemical Transport Under Multiphase System

    Science.gov (United States)

    Fang, Y.; Yeh, G.

    2001-12-01

    A numerical model, HYDROBIOGEOCHEM, is developed for modeling reactive chemical transport under multiphase flow systems. The chemistry part of this model is derived from BIOGEOCHEM, which is a general computer code that simulates biogeochemial processes from a reaction-based mechanistic point of view. To reduce primary dependent variables (PDVs), Gauss-Jordan decomposition is applied to the governing matrix equations for transport, resulting in mobile components and mobile kinetic variables as PDVs. Options of sequential iteration approach (SIA), predictor corrector and operator splitting method are incorporated in the code to make it versatile. The model is a practical tool for assessing migration of subsurface contamination and proper designing of remediation technologies. Examples are presented to demonstrate the capability of the new model.

  16. Electron transport studies of chemical nanostructures

    Science.gov (United States)

    Liang, Wenjie

    2005-11-01

    In this thesis, I present electron transport studies of chemical nanostructures: single-walled carbon nanotubes (SWNTs) and single molecules. In chemical nanostructures, coulomb blockade and electronic energy level quantization dominate electron transport properties. High order correlated transport processes also play an important role in those nanostructures that are strongly coupled to electrodes. The electron transport spectra of SWNTs are investigated as a function of coupling strength of nanotube-electrode contacts. Measurements of nanotube devices at different coupling regimes showed distinct transport phenomena, including coulomb charging and electron level quantization, the experimental determination of all Hartree-Fock parameters that govern the electronic structure of metallic nanotubes and the demonstration of Fabry-Perot resonators based on the interference of electron waves. The presence of defects is important in low dimensional materials, for instance 1D SWNTs. A scanned gate microscopy (SGM) is used to locate defect center on SWNTs and study electron resonant scattering by defects. The reflection coefficient at the peak of a scattering resonance is determined to be ˜0.5 at room temperature. An intra-tube quantum-dot device formed by two defects was demonstrated by low-temperature transport measurements. Transport investigation of semiconducting SWNTs transistors shows large hysteresis effect upon gate voltage sweeping, which came from local charge redistribution around semiconducting SWNTs. A nonvolatile charge storage memory operating at room temperature was realized. Single molecule transistors incorporating different molecule (divanadium molecule [(N,N',N ″-trimethyl-1,4,7-triazacyclononane)2V2(CN) 4(mu-C4N4)], ferrocene and nickelocene) molecule, were achieved utilizing electromigration-induced break junction technique. Transport spectrum of divanadium molecules showed strange Kondo resonance where individual divanadium molecule serves as

  17. Pdf - Transport equations for chemically reacting flows

    Science.gov (United States)

    Kollmann, W.

    1989-01-01

    The closure problem for the transport equations for pdf and the characteristic functions of turbulent, chemically reacting flows is addressed. The properties of the linear and closed equations for the characteristic functional for Eulerian and Lagrangian variables are established, and the closure problem for the finite-dimensional case is discussed for pdf and characteristic functions. It is shown that the closure for the scalar dissipation term in the pdf equation developed by Dopazo (1979) and Kollmann et al. (1982) results in a single integral, in contrast to the pdf, where double integration is required. Some recent results using pdf methods obtained for turbulent flows with combustion, including effects of chemical nonequilibrium, are discussed.

  18. Chemical Variability and Biological Activities of Volatile Oils from Hyptis suaveolens (L. Poit.

    Directory of Open Access Journals (Sweden)

    Luiz Claudio Barbosa

    2013-03-01

    Full Text Available Hyptis suaveolens (L. Poit. belongs to the Lamiaceae family and is widely used in folk medicine in various countries. Th e essential oils from H. suaveolens have been extensively investigated and are mainly composed of monoterpenes and sesquiterpenes, although significant diterpene content has been reported in recent studies. The survey of the literature concerning H. suaveolens essential oils revealed a high level of chemical variability in terms of quantity and composition that is commonly observed for volatile oils from other plant species. However, few researchers have dealt with the reasons for such chemical variability. Our research group has been investigating the relationships between growing conditions of the plants and the H. suaveolens (L. Poit. essential oil composition. The results of these investigations have led to some advances in the characterization and knowledge of H. suaveolens chemotypes from Brazil. Nevertheless, since this species presents high level of genetic polymorphism and allows it to adapt to the alterations in environmental features resulting in interpopulational and intrapopulational variability in the volatile oil chemical compositions. Consequently, biochemical assays on the biosynthetic pathway are required in order to detect the molecular mechanisms involved in inducing differential terpenoid biosynthesis within H. suaveolens. These are some of the challenges which require resolution leading to an understanding of the complex secondary metabolism of this species, thereby making possible the volatile oil chemical standardization seeking productivity and phytotherapy.

  19. Chemical composition of volatiles in Sardinian myrtle (Myrtus communis L.) alcoholic extracts and essential oils.

    Science.gov (United States)

    Tuberoso, Carlo I G; Barra, Andrea; Angioni, Alberto; Sarritzu, Erika; Pirisi, Filippo M

    2006-02-22

    The chemical composition of the volatile fraction of myrtle (Myrtus communis L.) alcoholic extracts and essential oils from leaves and berries collected in different places in Sardinia (Italy) was studied. A simple and rapid liquid-liquid extraction method was used to isolate volatile compounds from myrtle alcoholic extracts followed by GC and GC-MS analysis allowing the detection of 24 compounds. The volatile fraction was characterized by the terpenes fraction corresponding to that of the essential oils and by a fatty acid ethyl esters fraction. The variation during extraction of the volatile fraction in alcoholic extracts of berries and leaves was evaluated. Essential oils were obtained by hydrodistillation, and the yields were on average 0.52 +/- 0.03% (v/w dried weight) and 0.02 +/- 0.00% for leaves and berries, respectively. The essential oils were analyzed by GC and GC-MS, and a total of 27 components were detected, accounting for 90.6-98.7% of the total essential oil composition. Strong chemical variability depending on the origin of the samples was observed. The major compounds in the essential oils were alpha-pinene (30.0 and 28.5%), 1,8-cineole (28.8 and 15.3%), and limonene (17.5 and 24.1%) in leaves and berries, respectively, and were characterized by the lack of myrtenyl acetate.

  20. Volatile organic chemical emissions from carpets. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Hodgson, A.T.; Wooley, J.D.; Daisey, J.M.

    1992-04-01

    The primary objective of this research, was to measure the emission rates of selected individual VOC, including low molecular-weight aldehydes, released by samples of four new carpets that are typical of the major types of carpets used in residences, schools and offices. The carpet samples were collected directly from the manufacturers` mills and packaged to preserve their chemical integrity. The measurements of the concentrations and emission rates of these compounds were made under simulated indoor conditions in a 20-M{sup 3} environmental chamber designed specifically for investigations of VOC. The measurements were conducted over a period of one week following the installation of the carpet samples in the chamber. Duplicate experiments were conducted for one carpet. In addition, the concentrations and emission rates of VOC resulting from the installation of a new carpet in a residence were measured over a period of seven weeks. The stabilities of the week-long ventilation rates and temperatures were one percent relative standard deviation. The four carpets emitted a variety of VOC, 40 of which were positively identified. Eight of these were considered to be dominant. They were (in order of chromatographic retention time) formaldehyde, vinyl acetate, 2,2,4-trimethylpentane (isooctane), 1,2-propanediol (propylene glycol), styrene, 2-ethyl-l-hexanol, 4-phenylcyclohexene (4-PCH), and 2,6 di-tert-butyl-4-methylphenol (BHT). With the exception of formaldehyde, only limited data are available on the toxicity and irritancy of these compounds at low concentrations. Therefore, it is difficult to determine at this time the potential magnitude of the health and comfort effects that may occur among the population from exposures to emissions from new carpets. The concentrations and emission rates of most compounds decreased rapidly over the first 12 h of the experiments.

  1. Transient receptor potential channels encode volatile chemicals sensed by rat trigeminal ganglion neurons.

    Directory of Open Access Journals (Sweden)

    Matthias Lübbert

    Full Text Available Primary sensory afferents of the dorsal root and trigeminal ganglia constantly transmit sensory information depicting the individual's physical and chemical environment to higher brain regions. Beyond the typical trigeminal stimuli (e.g. irritants, environmental stimuli comprise a plethora of volatile chemicals with olfactory components (odorants. In spite of a complete loss of their sense of smell, anosmic patients may retain the ability to roughly discriminate between different volatile compounds. While the detailed mechanisms remain elusive, sensory structures belonging to the trigeminal system seem to be responsible for this phenomenon. In order to gain a better understanding of the mechanisms underlying the activation of the trigeminal system by volatile chemicals, we investigated odorant-induced membrane potential changes in cultured rat trigeminal neurons induced by the odorants vanillin, heliotropyl acetone, helional, and geraniol. We observed the dose-dependent depolarization of trigeminal neurons upon application of these substances occurring in a stimulus-specific manner and could show that distinct neuronal populations respond to different odorants. Using specific antagonists, we found evidence that TRPA1, TRPM8, and/or TRPV1 contribute to the activation. In order to further test this hypothesis, we used recombinantly expressed rat and human variants of these channels to investigate whether they are indeed activated by the odorants tested. We additionally found that the odorants dose-dependently inhibit two-pore potassium channels TASK1 and TASK3 heterologously expressed In Xenopus laevis oocytes. We suggest that the capability of various odorants to activate different TRP channels and to inhibit potassium channels causes neuronal depolarization and activation of distinct subpopulations of trigeminal sensory neurons, forming the basis for a specific representation of volatile chemicals in the trigeminal ganglia.

  2. Micro- and Nanostructured Metal Oxide Chemical Sensors for Volatile Organic Compounds

    Science.gov (United States)

    Alim, M. A.; Penn, B. G.; Currie, J. R., Jr.; Batra, A. K.; Aggarwal, M. D.

    2008-01-01

    Aeronautic and space applications warrant the development of chemical sensors which operate in a variety of environments. This technical memorandum incorporates various kinds of chemical sensors and ways to improve their performance. The results of exploratory investigation of the binary composite polycrystalline thick-films such as SnO2-WO3, SnO2-In2O3, SnO2-ZnO for the detection of volatile organic compound (isopropanol) are reported. A short review of the present status of the new types of nanostructured sensors such as nanobelts, nanorods, nanotube, etc. based on metal oxides is presented.

  3. ACE-Asia Chemical Transport Modeling Overview

    Science.gov (United States)

    UNO, I.; Chin, M.; Collins, W.; Ginoux, P.; Rasch, P.; Carmichael, G. R.; Yienger, J. J.

    2001-12-01

    ACE-Asia (Asia Pacific Regional Aerosol Characterization Experiment) was designed to increase our understanding of how atmospheric aerosol particles affect the Earth?s climate system. The intensive observation period was carried out during March to May, 2001, and more than 100 researchers from several countries (United States, Japan, Korea, China, and many other Asian countries) participated using aircraft, a research vessel, surface stations and numerical models. Aerosol transport forecast activities played an important role during the ACE-Asia intensive observation period. Three independent modeling groups operated chemical transport models in forecast mode and participated in flight planning activities at the operations center. These models were: MATCH (Model of Atmospheric Transport and Chemistry; Rasch and Collins); GOCART (Georgia Tech/Goddard Global Ozone Chemistry Aerosol Radiation and Transport model; Chin and Ginour) and CFORS (Research Institute for Applied Mechanics, Kyushu University + University of Iowa - Chemical weather FORecast System; Uno, Carmichael and Yienger). The MATCH model used in ACE-Asia was a transport model applied for the Asia region, driven by NCEP forecast meteorology. A unique feature of this model was that it assimilated satellite derived optical depths into its forecast algorithm. The GOCART model provided global aerosol forecast using forecast meteorological fields provided by the Goddard Earth Observing System Data Assimilation System (GEOS DAS). The CFORS model provided regional forecasts using a limited area transport model coupled with Regional Meteorological Modeling System (RAMS), initialized by NCEP and JMA forecasts. All models produced 3-d aerosol forecast products consisting of aerosol mass distributions and optical depths for sulfate, black carbon, organic carbon, sea salt, and dust. In the field these model products were made available to all participating scientists via the Web, and were also presented during the

  4. Introductory lecture: atmospheric organic aerosols: insights from the combination of measurements and chemical transport models.

    Science.gov (United States)

    Pandis, Spyros N; Donahue, Neil M; Murphy, Benjamin N; Riipinen, Ilona; Fountoukis, Christos; Karnezi, Eleni; Patoulias, David; Skyllakou, Ksakousti

    2013-01-01

    The formation, atmospheric evolution, properties, and removal of organic particulate matter remain some of the least understood aspects of atmospheric chemistry despite the importance of organic aerosol (OA) for both human health and climate change. Here, we summarize our recent efforts to deal with the chemical complexity of the tens of thousands of organic compounds in the atmosphere using the volatility-oxygen content framework (often called the 2D-Volatility Basis Set, 2D-VBS). Our current ability to measure the ambient OA concentration as a function of its volatility and oxygen to carbon (O:C) ratio is evaluated. The combination of a thermodenuder, isothermal dilution and Aerosol Mass Spectrometry (AMS) together with a mathematical aerosol dynamics model is a promising approach. The development of computational modules based on the 2D-VBS that can be used in chemical transport models (CTMs) is described. Approaches of different complexity are tested against ambient observations, showing the challenge of simulating the complex chemical evolution of atmospheric OA. The results of the simplest approach describing the net change due to functionalization and fragmentation are quite encouraging, reproducing both the observed OA levels and O : C in a variety of conditions. The same CTM coupled with source-apportionment algorithms can be used to gain insights into the travel distances and age of atmospheric OA. We estimate that the average age of OA near the ground in continental locations is 1-2 days and most of it was emitted (either as precursor vapors or particles) hundreds of kilometers away. Condensation of organic vapors on fresh particles is critical for the growth of these new particles to larger sizes and eventually to cloud condensation nuclei (CCN) sizes. The semivolatile organics currently simulated by CTMs are too volatile to condense on these tiny particles with high curvature. We show that chemical aging reactions converting these semivolatile

  5. [Emission characteristics and hazard assessment analysis of volatile organic compounds from chemical synthesis pharmaceutical industry].

    Science.gov (United States)

    Li, Yan; Wang, Zhe-Ming; Song, Shuang; Xu, Zhi-Rong; Xu, Ming-Zhu; Xu, Wei-Li

    2014-10-01

    In this study, volatile organic compounds (VOCs) released from chemical synthesis pharmaceutical industry in Taizhou, Zhejiang province were analyzed quantitatively and qualitatively. The total volatile organic compounds (TVOCs) was in the range of 14.9-308.6 mg · m(-3). Evaluation models of ozone formation potentials (OFP) and health risk assessment were adopted to preliminarily assess the environmental impact and health risk of VOCs. The results showed that the values of OFP of VOCs were in the range of 3.1-315.1 mg · m(-3), based on the maximum incremental reactivity, the main principal contribution was toluene, tetrahydrofuran (THF), acetic ether etc. The non-carcinogenic risk and the carcinogen risk fell in the ranges of 9.48 x 10(-7)-4.98 x 10(-4) a(-1) and 3.17 x 10(-5)- 6.33 x 10(-3). The principal contribution of VOCs was benzene, formaldehyde and methylene chloride.

  6. The Fate of Non-Volatile Organic Chemicals in The Agricultural Environment

    Directory of Open Access Journals (Sweden)

    Mohammad A. Batiha

    2007-01-01

    Full Text Available Multimedia dynamic model of the fate of non-volatile organic chemicals (NVOC in the agricultural environment is described. The modeled environment, consisting of up to three major surfaces environmental compartments, includes air, agricultural soil, and surface water. This model is based on the aquivalence approach suggested by Mackay and co-workers in 1989. As the movement of chemicals in the environment is closely associated with the movement of air, water and organic matter, the complete steady state mass budgets for air, water and particulate organic carbon (POC between the model compartments are described. All of the model equations, which are expressed in aquivalence notation, the mass balance for NVOC in the environmental surfaces compartments at dynamic state, and equations for the calculation of partitioning, overall persistence, total amount, total concentrations at dynamic state and intermedia fluxes of organic chemicals between air, water, and soil at steady-state are provided.

  7. Chemically Tunable Transport Phenomena of Functionalized Graphene

    Science.gov (United States)

    Leconte, Nicolas; Lherbier, Aurélien; Varchon, Francois; Charlier, Jean-Christophe; Palacios, Juan Jose; Soriano, David; Ordejon, Pablo; Roche, Stephan

    2012-02-01

    We present an ab initio multiscale study and quantum transport simulations using the Kubo formalism [1] of chemically modified graphene based materials, whose properties are tuned by changing the density and nature of grafted molecular units. Depending on the nature of the introduced molecular bonding different conduction mechanism are obtained, including transition from weak to strong Anderson localization [2,3], as well as spin-dependent phenomena [4] and magnetoresistive fingerprints [5]. [4pt] References: [1] H. Ishii, F. Triozon, N. Kobayashi, K. Hirose, and S. Roche, C. R. Physique 10, 283 (2009) [2] N. Leconte, J. Moser, P. Ordejon, H. Tao, A. Lherbier, A. Bachtold, F. Alsina, C.M. Sotomayor Torres, J.-C. Charlier, and S. Roche, ACS Nano 4, 7, 4033-4038 (2010) [3] N. Leconte, A. Lherbier, F. Varchon, P. Ordejon, S. Roche, and J.-C. Charlier (accepted in PRB) [4] N. Leconte, D. Soriano, S. Roche, P. Ordejon, J.-C. Charlier, and J.J. Palacios, ACS Nano 5, 5, 3987-3992 (2011) [5] D. Soriano, N. Leconte, P. Ordejon, J.-C. Charlier, J.J. Palacios, and S. Roche, Phys. Rev. Lett. 107, 016602 (2011)

  8. Atmospheric emissions and long-range transport of persistent organic chemicals

    Directory of Open Access Journals (Sweden)

    Scheringer M.

    2010-12-01

    Full Text Available Persistent organic chemicals include several groups of halogenated compounds, such as polychlorinated biphenyls (PCBs, polybrominated diphenylethers (PBDEs, and polyfluorinated carboxylic acids (PFCAs. These chemicals remain for long times (years to decades in the environment and cycle between different media (air, water, sediment, soil, vegetation, etc.. The environmental distribution of this type of chemicals can conveniently be analyzed by multimedia models. Multimedia models consist of a set of coupled mass balance equations for the environmental media considered; they can be set up at various scales from local to global. Two applications of multimedia models to airborne chemicals are discussed in detail: the day-night cycle of PCBs measured in air near the surface, and the atmospheric long-range transport of volatile precursors of PFCAs, formation of PFCAs by oxidation of these precursors, and subsequent deposition of PFCAs to the surface in remote regions such as the Arctic.

  9. Thermodynamic and transport properties of gaseous tetrafluoromethane in chemical equilibrium

    Science.gov (United States)

    Hunt, J. L.; Boney, L. R.

    1973-01-01

    Equations and in computer code are presented for the thermodynamic and transport properties of gaseous, undissociated tetrafluoromethane (CF4) in chemical equilibrium. The computer code calculates the thermodynamic and transport properties of CF4 when given any two of five thermodynamic variables (entropy, temperature, volume, pressure, and enthalpy). Equilibrium thermodynamic and transport property data are tabulated and pressure-enthalpy diagrams are presented.

  10. Behavioural and genetic evidence for C. elegans' ability to detect volatile chemicals associated with explosives.

    Science.gov (United States)

    Liao, Chunyan; Gock, Andrew; Michie, Michelle; Morton, Bethany; Anderson, Alisha; Trowell, Stephen

    2010-09-07

    Automated standoff detection and classification of explosives based on their characteristic vapours would be highly desirable. Biologically derived odorant receptors have potential as the explosive recognition element in novel biosensors. Caenorhabditis elegans' genome contains over 1,000 uncharacterised candidate chemosensory receptors. It was not known whether any of these respond to volatile chemicals derived from or associated with explosives. We assayed C. elegans for chemotactic responses to chemical vapours of explosives and compounds associated with explosives. C. elegans failed to respond to many of the explosive materials themselves but showed strong chemotaxis with a number of compounds associated with commercial or homemade explosives. Genetic mutant strains were used to identify the likely neuronal location of a putative receptor responding to cyclohexanone, which is a contaminant of some compounded explosives, and to identify the specific transduction pathway involved. Upper limits on the sensitivity of the nematode were calculated. A sensory adaptation protocol was used to estimate the receptive range of the receptor. The results suggest that C. elegans may be a convenient source of highly sensitive, narrowly tuned receptors to detect a range of explosive-associated volatiles.

  11. Chemical diversity of microbial volatiles and their potential for plant growth and productivity

    Directory of Open Access Journals (Sweden)

    CHIDANANDA NAGAMANGALA KANCHISWAMY

    2015-03-01

    Full Text Available Microbial volatile organic compounds (MVOCs are produced by a wide array of microorganisms ranging from bacteria to fungi. A growing body of evidence indicates that MVOCs are ecofriendly and can be exploited as a cost-effective sustainable strategy for use in agricultural practice as agents that enhance plant growth, productivity and disease resistance. As naturally occurring chemicals, MVOCs have potential as possible alternatives to harmful pesticides, fungicides and bactericides as well as genetic modification. Recent studies performed under open field conditions demonstrate that efficiently adopting MVOCs may contribute to sustainable crop protection and production. We review here the chemical diversity of MVOCs and their potential physiological effects on crops and analyze potential and actual limitations for MVOC use as a sustainable strategy for improving productivity and reducing pesticide use.

  12. Real-Time Measurement of Volatile Chemicals Released by Bed Bugs during Mating Activities

    DEFF Research Database (Denmark)

    Kilpinen, Ole Østerlund; Liu, Dezhao; Adamsen, Anders Peter

    2012-01-01

    In recent years, bed bug (Hemiptera: Cimicidae) problems have increased dramatically in many parts of the world, leading to a renewed interest in their chemical ecology. Most studies of bed bug semiochemicals have been based on the collection of volatiles over a period of time followed by chemical...... analysis. Here we present for the first time, a combination of proton transfer reaction mass spectrometry and video analysis for real-time measurement of semiochemicals emitted by isolated groups of bed bugs during specific behavioural activities. The most distinct peaks in the proton transfer reaction...... mass spectrometry recordings were always observed close to the termination of mating attempts, corresponding to the defensive emissions that bed bugs have been suspected to exploit for prevention of unwanted copulations. The main components of these emissions were (E)-2-hexenal and (E)-2-octenal...

  13. A mesoscale chemical transport model (MEDIUM) nested in a global chemical transport model (MEDIANTE)

    Energy Technology Data Exchange (ETDEWEB)

    Claveau, J.; Ramaroson, R. [Office National d`Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)

    1997-12-31

    The lower stratosphere and upper troposphere (UT-LS) are frequently subject to mesoscale or local scale exchange of air masses occurring along discontinuities. This exchange (e.g. downward) can constitute one of the most important source of ozone from the stratosphere down to the middle troposphere where strong mixing dilutes the air mass and competing the non-linear chemistry. The distribution of the chemical species in the troposphere and the lower stratosphere depends upon various source emissions, e.g. from polluted boundary layer or from aircraft emissions. Global models, as well as chemical transport models describe the climatological state of the atmosphere and are not able to describe correctly the stratosphere and troposphere exchange. Mesoscale models go further in the description of smaller scales and can reasonably include a rather detailed chemistry. They can be used to assess the budget of NO{sub x} from aircraft emissions in a mesoscale domain. (author) 4 refs.

  14. Persistence and transport potential of chemicals in a multimedia environment

    Energy Technology Data Exchange (ETDEWEB)

    van de Meent, D.; McKone, T.E.; Parkerton, T.; Matthies, M.; Scheringer, M.; Wania, F.; Purdy, R.; Bennett, D.H.

    2000-02-01

    Persistence in the environment and potential for long-range transport are related since time in the environment is required for transport. A persistent chemical will travel longer distances than a reactive chemical that shares similar chemical properties. Scheringer (1997) has demonstrated the correlation between persistence and transport distance for different organic chemicals. However, this correlation is not sufficiently robust to predict one property from the other. Specific chemicals that are persistent mayor may not exhibit long-range transport potential. Persistence and long-range transport also present different societal concerns. Persistence concerns relate to the undesired possibility that chemicals produced and used now may somehow negatively affect future generations. Long-range transport concerns relate to the undesired presence of chemicals in areas where these compounds have not been used. Environmental policy decisions can be based on either or both considerations depending on the aim of the regulatory program. In this chapter, definitions and methods for quantifying persistence and transport potential of organic chemicals are proposed which will assist in the development of sound regulatory frameworks.

  15. MAM-An Aquivalence-based Dynamic Mass Balance Model for the Fate of Non-Volatile Organic Chemicals in the Agricultural Environment

    Directory of Open Access Journals (Sweden)

    Mohammad A. Batiha

    2008-01-01

    Full Text Available A Multimedia Agricultural Model (MAM for predicting the fate and transport of Non-Volatile Organic Chemicals (NVOCs in the agricultural environment was presented. It is an expanded and modified version of the three compartmental model introduced by Batiha and co-authors in 2007, which is an aquivalence-based level IV. MAM considered five environmental compartments to include the air, water, soil, sediment and vegetation. It calculates the complete steady-state mass budgets for the air, water and particulate organic carbon between the model compartments. MAM compartments were connected by advective and intermedia transport processes. Degradation can take place in every compartment. The mass balances for each of the compartments result in a system of five differential equations, solved numerically to yield estimates of concentrations, masses, transport fluxes and reaction rates as a function of time. All the equations required for MAM calculations were provided.

  16. Chemically selective coated quartz-crystal-microbalance (QCM) array for detection of volatile organic chemicals

    Science.gov (United States)

    Schneider, Thomas W.; Frye-Mason, Gregory C.; Martin, Stephen J.; Spates, James J.; Bohuszewicz, Teresa V.; Osbourn, Gordon C.; Bartholomew, John W.

    1998-12-01

    Liquid flow cells have been fabricated to prepare an array of QCMs operating simultaneously for detection and identification of VOCs in water. Two signals, a frequency response and a damping voltage response, were obtained per resonator. A blank QCM was used as a reference to account for changes in liquid density and viscosity. Nine different polymer coatings applied using a spin coat technique have been examined for VOC response under liquid flow conditions. A matrix of three classes of VOCs were examined for each coating with four chemicals in each class. The three classes of VOCs are polar, nonpolar and chlorinated. A pattern recognition technique, called visually empirical region of influence, was used to cluster the responses in n- dimensional space. Chemicals within a class varying by only one methyl group (e.g., toluene and xylene) are easily discriminated using only two different coatings with three different QCM responses. All chemicals were easily separated and detected with a total of 5 films and 6 responses with >99% accuracy.

  17. Chemically Selective Coated Quartz Crystal Microbalance (QCM) Array for Detection of Volatile Organic Chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Bohuszewicz, T.V.; Frye-Mason, G.C.; Martin, S.J.; Osbourn, G.C. Bartholomew, J.W.; Schneider, T.W.; Spates, J.J.

    1998-11-04

    Liquid flow cells have been fabricated to prepare an array of QCMS operating simultaneously for detection and identification of VOCS in water. TWO signals, a tlequency response and a damping voltage response, were obtained per resonator. A blank QCM was used as a reference to account for changes in liquid density and viscosity. Nine different polymer coatings applied using a spin coat technique have been examined for VOC response under liquid flow conditions. A matrix of three classes of VOCS were examined for each coating with four chemicals in each class. The three classes of VOCS are polar, nonpolar and chlorinated. A pattern recognition technique, called visually empirical region of influence (VERI), was used to cluster the responses in n-dimensional space. Chemicals within a class varying by only one methyl group (e.g., toluene and xylene) are easily discriminated using only two different coatings with three different QCM responses. All chemicak were easily separated and detected with a total of 5 films and 6 responses with >99% accuracy.

  18. Radial Transport in the Solar Nebula: Implications for Moderately Volatile Element Depletions in Chondritic Meteorites

    CERN Document Server

    Ciesla, F J

    2007-01-01

    In this paper, the possibility that the moderately volatile element depletions observed in chondritic meteorites are the results of planetesimals accreting in a solar nebula that cooled from an initially hot state (temperatures > 1350 K out to ~2-4 AU) is explored. A model is developed to track the chemical inventory of planetesimals that accrete in a viscously evolving protoplanetary disk, accounting for the redistribution of solids and vapor by advection, diffusion, and gas drag. It is found that depletion trends similar to those observed in the chondritic meteorites can be reproduced for a small range of model parameters. However, the necessary range of parameters is inconsistent with observations of disks around young stars and other constraints on meteorite parent body formation. Thus, counter to previous work, it is concluded that the global scale evolution of the solar nebula is not the cause for the observed depletion trends.

  19. Volatile terpenes from actinomycetes: a biosynthetic study correlating chemical analyses to genome data.

    Science.gov (United States)

    Rabe, Patrick; Citron, Christian A; Dickschat, Jeroen S

    2013-11-25

    The volatile terpenes of 24 actinomycetes whose genomes have been sequenced (or are currently being sequenced) were collected by use of a closed-loop stripping apparatus and identified by GC/MS. The analytical data were compared against a phylogenetic analysis of all 192 currently available sequences of bacterial terpene cyclases (excluding geosmin and 2-methylisoborneol synthases). In addition to the several groups of terpenes with known biosynthetic origin, selinadienes were identified as a large group of biosynthetically related sesquiterpenes that are produced by several streptomycetes. The detection of a large number of previously unrecognised side products of known terpene cyclases proved to be particularly important for an in depth understanding of biosynthetic pathways to known terpenes in actinomycetes. Interpretation of the chemical analytical data in the context of the phylogenetic tree of bacterial terpene cyclases pointed to the function of three new enzymes: (E)-β-caryophyllene synthase, selina-3,7(11)-diene synthase and aristolochene synthase.

  20. Gas purge microsyringe extraction for quantitative direct gas chromatographic-mass spectrometric analysis of volatile and semivolatile chemicals.

    Science.gov (United States)

    Yang, Cui; Piao, Xiangfan; Qiu, Jinxue; Wang, Xiaoping; Ren, Chunyan; Li, Donghao

    2011-03-25

    Sample pretreatment before chromatographic analysis is the most time consuming and error prone part of analytical procedures, yet it is a key factor in the final success of the analysis. A quantitative and fast liquid phase microextraction technique termed as gas purge microsyringe extraction (GP-MSE) has been developed for simultaneous direct gas chromatography-mass spectrometry (GC-MS) analysis of volatile and semivolatile chemicals without cleanup process. Use of a gas flowing system, temperature control and a conventional microsyringe greatly increased the surface area of the liquid phase micro solvent, and led to quantitative recoveries of both volatile and semivolatile chemicals within short extraction time of only 2 min. Recoveries of polycyclic aromatic hydrocarbons (PAHs), organochlorine pesticides (OCPs) and alkylphenols (APs) determined were 85-107%, and reproducibility was between 2.8% and 8.5%. In particular, the technique shows high sensitivity for semivolatile chemicals which is difficult to achieve in other sample pretreatment techniques such as headspace-liquid phase microextraction. The variables affecting extraction efficiency such as gas flow rate, extraction time, extracting solvent type, temperature of sample and extracting solvent were investigated. Finally, the technique was evaluated to determine PAHs, APs and OCPs from plant and soil samples. The experimental results demonstrated that the technique is economic, sensitive to both volatile and semivolatile chemicals, is fast, simple to operate, and allows quantitative extraction. On-site monitoring of volatile and semivolatile chemicals is now possible using this technique due to the simplification and speed of sample treatment.

  1. Phytotoxic activity and chemical composition of aqueous volatile fractions from Eucalyptus species.

    Directory of Open Access Journals (Sweden)

    Jinbiao Zhang

    Full Text Available The essential oils from four Eucalyptus species (E. spathulata, E. salubris, E. brockwayii and E. dundasii have been previously confirmed to have stronger inhibitory effects on germination and seedling growth of silverleaf nightshade (Solanum elaeagnifolium Cav.. The aqueous volatile fractions (AVFs were the water soluble volatile fractions produced together with the essential oils (water insoluble fractions during the steam distillation process. The aim of this study was to further assess the phytotoxicity of AVFs from the four Eucalyptus species and their chemical composition. The fresh leaves of the four Eucalyptus species were used for the extraction of AVFs. The AVFs were tested for their phytotoxic effects on the perennial weed, silverleaf nightshade under laboratory conditions. The chemical compositions of the AVFs were determined by gas chromatograph-mass spectrometry (GC-MS. Our results showed that the AVFs had strong inhibition on the germination and seedling growth of silverleaf nightshade. The inhibition index increased with the increasing concentrations of AVFs. The inhibitory effects of the AVFs varied between different Eucalyptus species. The AVF from E. salubris demonstrated the highest inhibitory activity on the weed tested, with complete inhibition on germination and seedling growth at a concentration of 75%. The GC-MS analysis revealed that 1,8-cineole, isopentyl isovalerate, isomenthol, pinocarvone, trans-pinocarveol, alpha-terpineol and globulol were the main compounds in the AVFs. These results indicated that all AVFs tested had differential inhibition on the germination and seedling growth of silverleaf nightshade, which could be due to the joint effects of compounds present in the AVFs as these compounds were present in different quantities and ratio between Eucalyptus species.

  2. Phytotoxic activity and chemical composition of aqueous volatile fractions from Eucalyptus species.

    Science.gov (United States)

    Zhang, Jinbiao; An, Min; Wu, Hanwen; Liu, De Li; Stanton, Rex

    2014-01-01

    The essential oils from four Eucalyptus species (E. spathulata, E. salubris, E. brockwayii and E. dundasii) have been previously confirmed to have stronger inhibitory effects on germination and seedling growth of silverleaf nightshade (Solanum elaeagnifolium Cav.). The aqueous volatile fractions (AVFs) were the water soluble volatile fractions produced together with the essential oils (water insoluble fractions) during the steam distillation process. The aim of this study was to further assess the phytotoxicity of AVFs from the four Eucalyptus species and their chemical composition. The fresh leaves of the four Eucalyptus species were used for the extraction of AVFs. The AVFs were tested for their phytotoxic effects on the perennial weed, silverleaf nightshade under laboratory conditions. The chemical compositions of the AVFs were determined by gas chromatograph-mass spectrometry (GC-MS). Our results showed that the AVFs had strong inhibition on the germination and seedling growth of silverleaf nightshade. The inhibition index increased with the increasing concentrations of AVFs. The inhibitory effects of the AVFs varied between different Eucalyptus species. The AVF from E. salubris demonstrated the highest inhibitory activity on the weed tested, with complete inhibition on germination and seedling growth at a concentration of 75%. The GC-MS analysis revealed that 1,8-cineole, isopentyl isovalerate, isomenthol, pinocarvone, trans-pinocarveol, alpha-terpineol and globulol were the main compounds in the AVFs. These results indicated that all AVFs tested had differential inhibition on the germination and seedling growth of silverleaf nightshade, which could be due to the joint effects of compounds present in the AVFs as these compounds were present in different quantities and ratio between Eucalyptus species.

  3. Volatile Metabolites

    Directory of Open Access Journals (Sweden)

    Daryl D. Rowan

    2011-11-01

    Full Text Available Volatile organic compounds (volatiles comprise a chemically diverse class of low molecular weight organic compounds having an appreciable vapor pressure under ambient conditions. Volatiles produced by plants attract pollinators and seed dispersers, and provide defense against pests and pathogens. For insects, volatiles may act as pheromones directing social behavior or as cues for finding hosts or prey. For humans, volatiles are important as flavorants and as possible disease biomarkers. The marine environment is also a major source of halogenated and sulfur-containing volatiles which participate in the global cycling of these elements. While volatile analysis commonly measures a rather restricted set of analytes, the diverse and extreme physical properties of volatiles provide unique analytical challenges. Volatiles constitute only a small proportion of the total number of metabolites produced by living organisms, however, because of their roles as signaling molecules (semiochemicals both within and between organisms, accurately measuring and determining the roles of these compounds is crucial to an integrated understanding of living systems. This review summarizes recent developments in volatile research from a metabolomics perspective with a focus on the role of recent technical innovation in developing new areas of volatile research and expanding the range of ecological interactions which may be mediated by volatile organic metabolites.

  4. Chemical Kinetic Modeling of Advanced Transportation Fuels

    Energy Technology Data Exchange (ETDEWEB)

    PItz, W J; Westbrook, C K; Herbinet, O

    2009-01-20

    Development of detailed chemical kinetic models for advanced petroleum-based and nonpetroleum based fuels is a difficult challenge because of the hundreds to thousands of different components in these fuels and because some of these fuels contain components that have not been considered in the past. It is important to develop detailed chemical kinetic models for these fuels since the models can be put into engine simulation codes used for optimizing engine design for maximum efficiency and minimal pollutant emissions. For example, these chemistry-enabled engine codes can be used to optimize combustion chamber shape and fuel injection timing. They also allow insight into how the composition of advanced petroleum-based and non-petroleum based fuels affect engine performance characteristics. Additionally, chemical kinetic models can be used separately to interpret important in-cylinder experimental data and gain insight into advanced engine combustion processes such as HCCI and lean burn engines. The objectives are: (1) Develop detailed chemical kinetic reaction models for components of advanced petroleum-based and non-petroleum based fuels. These fuels models include components from vegetable-oil-derived biodiesel, oil-sand derived fuel, alcohol fuels and other advanced bio-based and alternative fuels. (2) Develop detailed chemical kinetic reaction models for mixtures of non-petroleum and petroleum-based components to represent real fuels and lead to efficient reduced combustion models needed for engine modeling codes. (3) Characterize the role of fuel composition on efficiency and pollutant emissions from practical automotive engines.

  5. Chemical composition of the semi-volatile grains of comet 67P/Churyumov-Gerasimenko

    Science.gov (United States)

    Wurz, Peter; Altwegg, Kathrin; Balsiger, Hans; Berthelier, Jean-Jacques; Bieler, André; Calmonte, Ursina; De Keyser, Johan; Fiethe, Björn; Fuselier, Stefan; Gasc, Sébastien; Gombosi, Tamas; Jäckel, Annette; Korth, Axel; Le Roy, Lena; Mall, Urs; Rème, Henri; Rubin, Martin; Tzou, Chia-Yu

    2017-04-01

    The European Space Agency's Rosetta spacecraft (Glassmeier et al., 2007) has been in orbit of the comet 67P/Churyumov-Gerasimenko (67P/C-G) since August 2014. On board is the Rosetta Orbiter Spectrometer for Ion and Neutral Analysis (ROSINA) instrument suite (Balsiger et al., 2007). ROSINA consists of two mass spectrometers, the Double Focusing Mass Spectrometer (DFMS) and the Reflectron-type Time-Of-Flight (RTOF) (Scherer et al., 2006), as well as the COmet Pressure Sensor (COPS). ROSINA is designed to detect and monitor the neutral gas and thermal plasma environment in the comet's coma by in situ investigation. The two mass spectrometers have high dynamic ranges and complement each other with high mass resolution (DFMS) and high time resolution and large mass range (RTOF). Especially the unprecedented sensitivity and mass resolution of DFMS together with the large mass range of RTOF allow determining precisely light species (e.g. isotopologues) as well as detecting heavy organic species. The pressure sensor COPS measures total gas densities, bulk velocities, and gas temperatures. ROSINA has been collecting data on the composition of the coma and activity of the comet from 3.5 AU to pericentre and out again to 3.5 AU. The Rosetta mission presents a unique opportunity to directly sample the parent species in the thin cometary atmosphere of a Kuiper-belt object at distances in excess of 2.5 AU from the Sun all the way to the pericentre of the cometary orbit at 1.24 AU. The ROSINA experiment continuously measured the chemical composition of the gases in the cometary coma. Occasionally, a dust grain of cometary origin enters the ion source of a ROSINA instrument where the volatile part evaporates since these ion sources are hot. We will report on the first measurements of the volatile inventory of such dust grains. Volatile release from cometary dust grains was observed with all three ROSINA instruments on several occasions. Because the volatile content of such a dust

  6. Capture of non-target flies (Diptera: Lauxaniidae, Chloropidae, Anthomyiidae) on traps baited with volatile chemicals in field crop habitats

    Science.gov (United States)

    Volatile chemicals increased trap catch of flies from the families Lauxaniidae [Homoneura bispina (Loew) and Camptoprosopella borealis Shewell], Chloropidae (Olcella sp.) and Anthomyiidae (Delia spp.) in field crops. With cotton rolls as dispensers, baiting with 2-phenylethanol increased catch of H...

  7. Responses of Eastern red-backed salamanders (Plethodon cinereus) to chemical cues of prey presented in soluble and volatile forms.

    Science.gov (United States)

    Telfer, A C; Laberge, F

    2013-04-10

    Terrestrial salamanders are able to detect prey items using chemical cues, but the nature of the cues involved is uncertain. This study aimed to tease apart the roles of the soluble and volatile components of prey cues detected by Eastern red-backed salamanders (Plethodon cinereus), assuming the likelihood that these different components are respectively detected by the vomeronasal (accessory) and main olfactory organs. Wild-caught salamanders were exposed to control or soluble and volatile cricket cues in two different behavioural assays conducted in the laboratory. The first series of assays focused on localized presentation of soluble cues on the substrate, and the second on point sources of volatile cues delivered through plastic tubes. Room temperature was varied across experiments. Salamanders increased chemoinvestigation of the substrate via nosetapping when soluble prey cues were distributed non-uniformly on the substrate. In the warmer of two temperatures tested, salamanders additionally showed a spatial preference for location of soluble cue deposition. Attraction to a point source of volatile cues was not evident when examining the responses of salamanders grouped together; however, investigation of the volatile point source was significantly correlated with side preference only when both soluble cues and a volatile point source were present. The latter suggests that a subset of salamanders were attracted to the point source of volatile cues in the presence of soluble cues on the substrate. This study indicates that soluble prey cues alone are sufficient to trigger salamander foraging behaviour, and that temperature influences this foraging response. It supports the notion that the vomeronasal system plays an important role in prey detection, but suggests that volatile cues are also investigated by some salamanders when soluble prey cues have been detected.

  8. Real-time measurement of volatile chemicals released by bed bugs during mating activities.

    Directory of Open Access Journals (Sweden)

    Ole Kilpinen

    Full Text Available In recent years, bed bug (Hemiptera: Cimicidae problems have increased dramatically in many parts of the world, leading to a renewed interest in their chemical ecology. Most studies of bed bug semiochemicals have been based on the collection of volatiles over a period of time followed by chemical analysis. Here we present for the first time, a combination of proton transfer reaction mass spectrometry and video analysis for real-time measurement of semiochemicals emitted by isolated groups of bed bugs during specific behavioural activities. The most distinct peaks in the proton transfer reaction mass spectrometry recordings were always observed close to the termination of mating attempts, corresponding to the defensive emissions that bed bugs have been suspected to exploit for prevention of unwanted copulations. The main components of these emissions were (E-2-hexenal and (E-2-octenal recorded in ratios between 1:3 and 3:1. In the current study, the quantity varied over 1000 fold for both of the compounds with up to 40 µg total release in a single emission. Males also emit defensive compounds due to homosexual copulation attempts by other males, and no significant differences were observed in the ratio or the amount of the two components released from males or females. In summary, this study has demonstrated that combining proton-transfer-reaction mass spectrometry with video analysis can provide detailed information about semiochemicals emitted during specific behavioural activities.

  9. Real-time measurement of volatile chemicals released by bed bugs during mating activities.

    Science.gov (United States)

    Kilpinen, Ole; Liu, Dezhao; Adamsen, Anders Peter S

    2012-01-01

    In recent years, bed bug (Hemiptera: Cimicidae) problems have increased dramatically in many parts of the world, leading to a renewed interest in their chemical ecology. Most studies of bed bug semiochemicals have been based on the collection of volatiles over a period of time followed by chemical analysis. Here we present for the first time, a combination of proton transfer reaction mass spectrometry and video analysis for real-time measurement of semiochemicals emitted by isolated groups of bed bugs during specific behavioural activities. The most distinct peaks in the proton transfer reaction mass spectrometry recordings were always observed close to the termination of mating attempts, corresponding to the defensive emissions that bed bugs have been suspected to exploit for prevention of unwanted copulations. The main components of these emissions were (E)-2-hexenal and (E)-2-octenal recorded in ratios between 1:3 and 3:1. In the current study, the quantity varied over 1000 fold for both of the compounds with up to 40 µg total release in a single emission. Males also emit defensive compounds due to homosexual copulation attempts by other males, and no significant differences were observed in the ratio or the amount of the two components released from males or females. In summary, this study has demonstrated that combining proton-transfer-reaction mass spectrometry with video analysis can provide detailed information about semiochemicals emitted during specific behavioural activities.

  10. Volatile organic chemical emissions from carpet cushions: Screening measurements. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Hodgson, A.T.; Phan, T.A.

    1994-05-01

    The US Consumer Product Safety Commission (CPSC) has received complaints from consumers regarding the occurrence of adverse health effects following the installation of new carpeting (Schachter, 1990). Carpet systems are suspected of emitting chemicals which may be the cause of these complaints, as well as objectionable odors. Carpets themselves have been shown to emit a variety of volatile organic compounds (VOCs). The objective of this study was to screen the representative samples of carpet cushions for emissions of individual VOCS, total VOCs (TVOC), formaldehyde, and, for the two types of polyurethane cushions, isomers of toluene diisocyanate (TDI). The measurements of VOCS, TVOC and formaldehyde were made over six-hour periods using small-volume (4-L) dynamic chambers. Sensitive gas chromatography-mass spectrometry (GC-MS) techniques were used to identify many of the VOCs emitted by the cushion samples and to obtain quantitative estimates of the emission rates of selected compounds. Separate screening measurements were conducted for TDI. The data from the screening measurements were used by the CPSC`s Health Sciences Laboratory to help design and conduct week-long measurements of emission rates of selected compounds.

  11. Chemical composition and non-volatile components of three wild edible mushrooms collected from northwest Tunisia

    Directory of Open Access Journals (Sweden)

    ibtissem Kacem Jedidi

    2016-04-01

    Full Text Available In Tunisia, many people collect wild edible mushrooms as pickers for their own consumption. The present work aims at contributing to the determination of the chemical composition, non volatile components content (soluble sugars, free amino acids and minerals and trace elements of three popular Tunisian wild edible mushrooms species collected from the northwest of Tunisia (Agaricus campestris, Boletus edulis and Cantharellus cibarius.All investigated mushrooms revealed that these species are rich sources of proteins (123.70 – 374.10 g kg-1 dry weight (DW and carbohydrates (403.3 – 722.40 g kg-1 DW, and low content of fat (28.2 – 39.9 g kg-1 DW; the highest energetic contribution was guaranteed by C. cibarius (1542.71 kJ / 100 g. A. compestris (33.14 mg/g DW showed the highest concentration of essential amino acids. The composition in individual sugars was also determined, mannitol and trehalose being the most abundant sugars. C. cibarius revealed the highest concentrations of carbohydrates (722.4 g kg-1 DW and A. compestris the lowest concentration (403.3 g kg-1 DW. Potassium (K and sodium (Na are the most abundant minerals in analyzed samples (A. compestris showed the highest concentrations of K and Na, 49141.44 and 9263.886 µg/g DW respectively.

  12. Variations in amounts and potential sources of volatile organic chemicals in new cars.

    Science.gov (United States)

    Chien, Yeh-Chung

    2007-09-01

    This study examines inter-brand, intra-brand and intra-model variations in volatile organic chemical (VOC) levels inside new cars. The effect of temperature on interior VOC levels was examined using model automobiles with and without the air-conditioning running. Potential sources of VOC were assessed by comparing VOC levels with two interior trims (leather and fabric) and by analyzing VOC emissions from various interior components. Five brands of new car, both domestic and imported, were tested. Twelve targeted VOCs were collected on solid sorbents and analyzed using thermal desorption and GC/FID. VOCs from interior parts and adhesives were identified using solid phase micro-extraction (SPME) coupled with GC/MS. The VOC concentrations varied markedly among brands and within models, and individual VOC levels ranged from below the detection limit (a few mug per cubic meter) to thousands of mug per cubic meter. The intra-model variability (mean, 47%) in the VOC levels was approximately 50% that within each brand (mean, 95%). Although interior trim levels affected VOC levels, the effects differed among brands. Reduction of the cabin temperature reduced most VOC levels, but the impact was not statistically significant. Screening tests for VOCs from interior parts revealed that butylated hydroxytoluene (BHT), a common anti-oxidant, was the most common chemical. Long-chain aliphatic hydrocarbons, particularly C14-C17, were identified in most grease (lubricant) samples, and toluene and xylenes were ubiquitously present in adhesive samples. Process-related compounds, such as plasticizer, were also identified in interior parts. In-cabin VOC levels varied significantly among makes/models and interior trims. Concerned consumers should purchase older new cars from manufacturers since VOC levels inside car cabins normally declines over time. Improved processes or materials with lower VOC emission potential should be used to minimize in-cabin VOC sources for new cars.

  13. Studies of Trace Gas Chemical Cycles Using Observations, Inverse Methods and Global Chemical Transport Models

    Science.gov (United States)

    Prinn, Ronald G.

    2001-01-01

    For interpreting observational data, and in particular for use in inverse methods, accurate and realistic chemical transport models are essential. Toward this end we have, in recent years, helped develop and utilize a number of three-dimensional models including the Model for Atmospheric Transport and Chemistry (MATCH).

  14. Chemical and olfactometric characterization of volatile flavor compounds in a fish oil enriched milk emulsion

    DEFF Research Database (Denmark)

    Venkateshwarlu Venkat, Guidipati; Bruni Let, Mette; Meyer, Anne S.

    2004-01-01

    Development of objectionable fishy off-flavors is an obstacle in the development of fish oil enriched foods. Only little is known about the sensory impact of specific volatile fish oil oxidation products in food emulsions. This study examined the volatiles profiles of fish oil enriched milk during...

  15. Volatile chemical cues guide host location and host selection by parasitic plants

    Science.gov (United States)

    Justin B. Runyon; Mark C. Mescher; Consuelo M. De Moraes

    2006-01-01

    The importance of plant volatiles in mediating interactions between plant species is much debated. Here, we demonstrate that the parasitic plant Cuscuta pentagona (dodder) uses volatile cues for host location. Cuscuta pentagona seedlings exhibit directed growth toward nearby tomato plants (Lycopersicon esculentum...

  16. Molecular diversity of volatile compounds in rare willow (Salix spp.) honeydew honey: identification of chemical biomarkers.

    Science.gov (United States)

    Jerković, I; Marijanović, Z; Tuberoso, C I G; Bubalo, D; Kezić, N

    2010-05-01

    Salix spp. honeydew honey volatiles were analyzed for the first time by headspace solid-phase microextraction (HS-SPME) and ultrasonic solvent extraction (USE) followed by gas chromatography and mass spectrometry (GC, GC-MS). The use of HS-SPME and USE had advantageous results over the use of one single technique, as it provided different complementary chromatographic profiles for a comprehensive screening of the honeydew volatile composition. The volatiles with different functionality, molecular weight, and polarity were extracted and identified. High percentages of benzoic acid, phenylacetic acid, 2-hydroxybenzoic acid, 4-hydroxyphenylacetic acid with minor percentages of 4-methoxybenzoic acid, 4-hydroxyphenylethanol, and 4-hydroxybenzoic acid from USE extracts can be emphasized as volatile biomarkers of this honeydew that probably originated from Salix spp., as well as methyl salicylate identified only by HS-SPME. The application of heat treatment at 80 degrees C for 2 h did not change significantly the volatile composition of this honeydew.

  17. Characterization of traditional Istrian dry-cured ham by means of physical and chemical analyses and volatile compounds.

    Science.gov (United States)

    Marušić, Nives; Petrović, Marinko; Vidaček, Sanja; Petrak, Tomislav; Medić, Helga

    2011-08-01

    The aroma-active compounds of Istrian dry-cured ham were investigated by using headspace-solid phase microextraction and gas chromatography-mass spectrometry (GC-MS). Samples of biceps femoris were also evaluated by measuring physical and chemical characteristics: moisture, protein, fat, ash and NaCl content, a(w) value; colour: L*, a*, b* and oxidation of fat: TBARS test. About 50 volatile compounds were identified and quantified which belonged to several classes of chemical: 5 alcohols, 8 aldehydes, 7 alkanes, 1 ketone, 2 esters, 9 monoterpenes and 15 sesquiterpenes. Except volatile compounds derived from lipolysis and proteolysis the most abundant constituents were terpenes (62.97; 41.43%) that originate from spices added in the salting phase of the production process.

  18. Biosensor recognition of thyroid-disrupting chemicals using transport proteins

    NARCIS (Netherlands)

    Marchesini, G.R.; Meulenberg, E.; Haasnoot, W.; Mizuguchi, M.; Irth, H.

    2006-01-01

    Novel surface plasmon resonance-based biosensor assays for the bioeffect-related screening of chemicals with thyroid-disrupting activity are described. Two thyroid transport proteins (TPs), thyroxine binding globulin (TBG) and recombinant transthyretin (rTTR), were applied in an inhibition assay for

  19. Variation in the chemical composition of cone volatiles within the African cycad genus Encephalartos.

    Science.gov (United States)

    Suinyuy, Terence N; Donaldson, John S; Johnson, Steven D

    2013-01-01

    Volatiles play a key role in attraction of pollinators to cycad cones, but the extent to which volatile chemistry varies among cycad species is still poorly documented. Volatile composition of male and female cones of nineteen African cycad species (Encephalartos; Zamiaceae) was analysed using headspace technique and gas chromatography-mass spectrometry (GC-MS). A total of 152 compounds were identified among the species included in this study, the most common of which were monoterpenes, nitrogen-containing compounds and unsaturated hydrocarbons. Male and female cones emitted similar volatile compounds which varied in relative amounts with two unsaturated hydrocarbons (3E)-1,3-octadiene and (3E,5Z)-1,3,5-octatriene present in the volatile profile of most species. In a multivariate analysis of volatile profiles using non-metric multidimensional scaling (NMDS), a number of species clusters were identified according to shared emission of unsaturated hydrocarbons, pyrazines, benzenoids, aldehydes, alkanes and terpenoids. In comparison, terpenoids are common in Zamia and dominant in Macrozamia species (both in the family Zamiaceae) while benzenoids, esters, and alcohols are dominant in Cycas (Cycadaceae) and in Stangeria (Stangeriaceae). It is likely that volatile variation among Encephalartos species reflects both phylogeny and adaptations to specific beetle pollinators.

  20. Volatile chemical spoilage indexes of raw Atlantic salmon (salmo salar)stored under aerobic condition in relation to microbiological and sensory shelf lives

    Science.gov (United States)

    The purpose of this investigation was to identify and quantify the volatile chemical spoilage indexes (CSIs) for raw Atlantic salmon (Salmo salar) fillets stored under aerobic storage conditions at 4, 10 and 21 degrees C in relation to the determined microbial and sensory shelf lives. The volatile o...

  1. A Coupled Chemical and Mass Transport Model for Concrete Durability

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

    2012-01-01

    curves which is established from a set of mathematical criteria. The chemical degradation is modelled with the geochemical code iphreeqc, which provides a general tool for evaluating different paste compositions. The governing system of equations is solved by the finite element method with a Newton......-Raphson iteration scheme arising from the non-linearity. The overall model is a transient problem, solved using a single parameter formulation. The sorption hysteresis and chemical equilibrium is included as source or sink terms. The advantages with this formulation is that each node in the discrete system has......In this paper a general continuum theory is used to evaluate the service life of cement based materials, in terms of mass transport processes and chemical degradation of the solid matrix. The model established is a reactive mass transport model, based on an extended version of the Poisson...

  2. Assessing the chemotaxis behavior of Physarum polycephalum to a range of simple volatile organic chemicals.

    Science.gov (United States)

    de Lacy Costello, Ben P J; Adamatzky, Andrew I

    2013-09-01

    The chemotaxis behavior of the plasmodial stage of the true slime mold Physarum Polycephalum was assessed when given a binary choice between two volatile organic chemicals (VOCs) placed in its environment. All possible binary combinations were tested between 19 separate VOCs selected due to their prevalence and biological activity in common plant and insect species. The slime mold exhibited positive chemotaxis toward a number of VOCs with the following order of preference:   Farnesene > β-myrcene > tridecane > limonene > p-cymene > 3-octanone > β-pinene > m-cresol > benzylacetate > cis-3-hexenylacetate. For the remaining compounds, no positive chemotaxis was observed in any of the experiments, and for most compounds there was an inhibitory effect on the growth of the slime mold. By assessing this lack of growth or failure to propagate, it was possible to produce a list of compounds ranked in terms of their inhibitory effect: nonanal > benzaldehyde > methylbenzoate > linalool > methyl-p-benzoquinone > eugenol > benzyl alcohol > geraniol > 2-phenylethanol. This analysis shows a distinct preference of the slime mold for non-oxygenated terpene and terpene-like compounds (farnesene, β-myrcene, limonene, p-cymene and β-pinene). In contrast, terpene-based alcohols such as geraniol and linalool were found to have a strong inhibitory effect on the slime mold. Both the aldehydes utilized in this study had the strongest inhibitory effect on the slime mold of all the 19 VOCs tested. Interestingly, 3-octanone, which has a strong association with a "fungal odor," was the only compound with an oxygenated functionality where Physarum Polycephalum exhibits distinct positive chemotaxis.

  3. Volatile emission in dry seeds as a way to probe chemical reactions during initial asymptomatic deterioration.

    Science.gov (United States)

    Mira, Sara; Hill, Lisa M; González-Benito, M Elena; Ibáñez, Miguel Angel; Walters, Christina

    2016-03-01

    The nature and kinetics of reactions in dry seeds determines how long the seeds survive. We used gas chromatography to assay volatile organic compounds (VOCs) emitted from seeds of three unrelated species as a means to non-invasively probe chemical changes during very dry, dry, and humid storage (seeds were dried to 5.5, 33, and 75% relative humidity at room temperature). VOCs emitted from seeds stored in humid conditions reflected fermentation-type reactions, with methanol and ethanol being predominant in Lactuca sativa and Carum carvi, and acetaldehyde and acetone being predominant in Eruca vesicaria. Dried C. carvi seeds continued to emit fermentation-type products, although at slower rates than the seeds stored in humid conditions. In contrast, drying caused a switch in VOC emission in L. sativa and E. vesicaria seeds towards higher emission of pentane and hexanal, molecules considered to be byproducts from the peroxidation of polyunsaturated fatty acids. Longevity correlated best with the rate of fermentation-type reactions and appeared unrelated to the rate of lipid peroxidation. Emission of VOCs decreased when seed species were mixed together, indicating that seeds adsorbed VOCs. Adsorption of VOCs did not appear to damage seeds, as longevity was not affected in seed mixtures. Collectively, the study shows similarity among species in the types of reactions that occur in dry seeds, but high diversity in the substrates, and hence the byproducts, of the reactions. Moreover, the study suggests that the most abundant VOCs arise from degradation of storage reserves within seed cells, and that these reactions and their byproducts are not, in themselves, damaging.

  4. Chemical composition of the volatile oil from flowers and leaves of new Passiflora hybrids

    Directory of Open Access Journals (Sweden)

    Jacopo Calevo

    2016-10-01

    Full Text Available Summary. Passiflora is a genus of the Passifloraceae family with more than five hundred species, which are known for their edible fruits, their therapeutic properties and ornamental purposes, and they are very attractive both for the horticultural sector as well as for the herbal and pharmaceutical industry. A detailed chemical composition of Passiflora essential oil has been reported only for few main species (e.g. P. edulis Sims and P. incarnata L.. In this article we evaluated for the first time the essential oil composition of three Passiflora ornamental hybrids, exploring fresh flowers and leaves by GC/FID and GC/MS. Several compounds were identified, with a peculiar distribution in the hybrids: benzyl alcohol (7.6%, geraniol (13.7%, phytol (14,3%, eugenol (3.9%, 2-phenylethanol (4.7%, cis-3-hexenal (2.8% and palmitic acid (2% were the main compounds of the essential oil of fresh leaves of the hybrid P. ‘FSO-040711’; the highest percentages of benzyl alcohol (12.2% and 2-phenylethanol (13.6% were found in fresh flowers of P. ‘FSO-130913’ and  the highest amount of phytol (38.5% was present in the fresh leaves of P. ‘FSO-080415’. Eugenol (5.3% seems to be related to the typical honey/vanilla fragrance of the flowers of P. ‘FSO-040711’. Industrial relevance. The main bulk of constituents of the volatile fractions of Passiflora hybrids were found to be hydrocarbons and alcohols, while terpens and aldehydes occurred in lower amount. We are currently focus on investigating the biological activity of the Passiflora oil extracts for perfumery and cosmetic industry. Keywords. Maracuja; interspecific hybrids; essential oil; gas chromatography

  5. Improved Predictions of Carbon Tetrachloride Contaminant Flow and Transport: Implementation of Kinetic Volatilization and Multicomponent NAPL Behavior

    Energy Technology Data Exchange (ETDEWEB)

    Oostrom, Martinus; Zhang, Z. F.; Freedman, Vicky L.; Tartakovsky, Guzel D.

    2008-09-29

    Carbon tetrachloride (CT) was discharged to waste sites that are included in the 200-PW-1 Operable Unit in Hanford 200 West Area. Fluor Hanford, Inc. is conducting a Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) remedial investigation/feasibility study (RI/FS) for the 200-PW-1 Operable Unit. The RI/FS process and remedial investigations for the 200-PW-1, 200 PW-3, and 200-PW-6 Operable Units are described in the Plutonium/Organic-Rich Process Condensate/Process Waste Groups Operable Unit RI/FS Work Plan. As part of this overall effort, Pacific Northwest National Laboratory (PNNL) was contracted to improve the STOMP simulator (White and Oostrom, 2006) by incorporating kinetic volatilization of nonaqueous phase liquids (NAPL) and multicomponent flow and transport. This work supports the U.S. Department of Energy's (DOE's) efforts to characterize the nature and distribution of CT in the 200 West Area and subsequently select an appropriate final remedy. Previous numerical simulation results with the STOMP simulator have overestimated the effect of soil vapor extraction (SVE) on subsurface CT, showing rapid removal of considerably more CT than has actually been recovered so far. These previous multiphase simulations modeled CT mass transfer between phases based on equilibrium partitioning. Equilibrium volatilization can overestimate volatilization because mass transfer limitations present in the field are not considered. Previous simulations were also conducted by modeling the NAPL as a single component, CT. In reality, however, the NAPL mixture disposed of at the Hanford site contained several non-volatile and nearly insoluble organic components, resulting in time-variant fluid properties as the CT component volatilized or dissolved over time. Simulation of CT removal from a DNAPL mixture using single-component DNAPL properties typically leads to an overestimation of CT removal. Other possible reasons for the discrepancy

  6. 鱼腥草挥发油的化学成分%Chemical constituents of volatile oil from Houttuynia cordata Thunb.

    Institute of Scientific and Technical Information of China (English)

    曾虹燕; 蒋丽娟; 张英超

    2003-01-01

    The volatile oils from Houttuynia cordata Thunb. were obtained with supereritical CO2, steam distillation and petroleum ether extraction and analyzed qualitatively and quantitatively by GC-MS. The results showed that the chemical constituents of the volatile oils by three different methods are very different. The extraction rates of volatile oil by above-mentioned three extraction methods are 1.764%, 0.040% and 0.082%, respectively. The volatile oil extracted by supercritical CO2 extraction, which the content of houttuyninum reached 14.393 %, is better than those with traditional methods.

  7. Determination of organic chemicals in human whole blood: preliminary method development for volatile organics

    Energy Technology Data Exchange (ETDEWEB)

    Cramer, P.H.; Boggess, K.E.; Hosenfeld, J.M.; Remmers, J.C.; Breen, J.J.; Robinson, P.E.; Stroup, C.

    1988-04-01

    This article introduces a method for the detection and confirmation of selected volatile organics at parts-per-trillion (ppt) levels in whole human blood. Intended for routine use, the method consists of a dynamic headspace purge of water-diluted blood where a carrier gas sweeps the surface of the sample and removes a quantifiable amount of the volatile organics from the blood and into an adsorbent trap. The organics are thermally desorbed form the adsorbent trap and onto the analytical column in a gas-chromatographic/mass-spectrometric (GC/MS) system where limited mass-scan data are taken for qualitative and quantitative identification. The method can be employed for compounds normally defined as volatile organics, such as those on the EPA priority-pollutant-volatiles list. Method validation results and limited population-survey results are also presented here.

  8. Regional-scale simulation of transport and transformations of semi-volatile polycyclic aromatic hydrocarbons (PAHs) in East Asia: diurnal variations investigation

    Science.gov (United States)

    Mu, Qing; Lammel, Gerhard; Cheng, Yafang

    2015-04-01

    Semi-volatile PAHs are major pollutants of urban air, mostly regionally transported and reaching remote environments[1]. Some semi-volatile PAHs are carcinogenic. About 22% of global PAHs emissions are in China. The transport and sinks (atmospheric reactions, deposition) of semi-volatile PAHs in East Asia are studied using a modified version of the Weather Research and Forecasting model coupled with chemistry (WRF/Chem [2]). For this purpose, PAHs' gas and particulate phase chemical reactions and dry and wet deposition processes are included. We use emissions of 2008 [3] which include technical combustion processes (coal, oil, gas, waste and biomass) and open fires and apply diurnal time functions as those of black carbon. The model was run for phenanthrene (3-ring PAH, p = 1.5×10-2 Pa at 298 K) and benzo(a)pyrene (5-ring PAH, p = 7×10-7 Pa) for July 2013 with hourly output and 27 km horizontal grid spacing. The comparison of model predicted phenanthrene concentrations with measurements at a rural site near Beijing (own data, unpublished) validates the model's ability to simulate diurnal variations of gaseous PAHs. The model's performance is better in simulating day time than night time gaseous PAHs. The concentrations of PAHs had experienced significant diurnal variations in rural and remote areas of China. Elevated concentration levels of 40-60 ng m-3 for phenanthrene and 1-10 ng m-3 for benzo(a)pyrene are predicted in Shanxi, Guizhou, the North China Plain, the Sichuan Basin and Chongqing metropolitan areas due to the high emission densities at those locations. References [1] Keyte, I.J., Harrison, R.M., and Lammel, G., 2013: Chemical reactivity and long-range transport potential of polycyclic aromatic hydrocarbons - a review, Chem. Soc. Rev., 42, 9333-9391. [2] Grell, G.A, Peckham, S.E, Schmitz, R, McKeen, S.A, Frost, G, Skamarock, W.C, and Eder, B., 2005: Fully coupled online chemistry within the WRF model, Atmos. Environ., 39, 6957-6975. [3] Shen, H. Z

  9. Fusarium Oxysporum Volatiles Enhance Plant Growth Via Affecting Auxin Transport and Signaling.

    Science.gov (United States)

    Bitas, Vasileios; McCartney, Nathaniel; Li, Ningxiao; Demers, Jill; Kim, Jung-Eun; Kim, Hye-Seon; Brown, Kathleen M; Kang, Seogchan

    2015-01-01

    Volatile organic compounds (VOCs) have well-documented roles in plant-plant communication and directing animal behavior. In this study, we examine the less understood roles of VOCs in plant-fungal relationships. Phylogenetically and ecologically diverse strains of Fusarium oxysporum, a fungal species complex that often resides in the rhizosphere of assorted plants, produce volatile compounds that augment shoot and root growth of Arabidopsis thaliana and tobacco. Growth responses of A. thaliana hormone signaling mutants and expression patterns of a GUS reporter gene under the auxin-responsive DR5 promoter supported the involvement of auxin signaling in F. oxysporum volatile-mediated growth enhancement. In addition, 1-naphthylthalamic acid, an inhibitor of auxin efflux, negated F. oxysporum volatile-mediated growth enhancement in both plants. Comparison of the profiles of volatile compounds produced by F. oxysporum strains that differentially affected plant growth suggests that the relative compositions of both growth inhibitory and stimulatory compounds may determine the degree of plant growth enhancement. Volatile-mediated signaling between fungi and plants may represent a potentially conserved, yet mostly overlooked, mechanism underpinning plant-fungus interactions and fungal niche adaption.

  10. Fusarium oxysporum volatiles enhance plant growth via affecting auxin transport and signaling

    Directory of Open Access Journals (Sweden)

    Vasileios eBitas

    2015-11-01

    Full Text Available Volatile organic compounds (VOCs have well-documented roles in plant-plant communication and directing animal behavior. In this study, we examine the less understood roles of VOCs in plant-fungal relationships. Phylogenetically and ecologically diverse strains of Fusarium oxysporum, a fungal species complex that often resides in the rhizosphere of assorted plants, produce volatile compounds that augment shoot and root growth of Arabidopsis thaliana and tobacco. Growth responses of A. thaliana hormone signaling mutants and expression patterns of a GUS reporter gene under the auxin-responsive DR5 promoter supported the involvement of auxin signaling in F. oxysporum volatile-mediated growth enhancement. In addition, 1-naphthylthalamic acid, an inhibitor of auxin efflux, negated F. oxysporum volatile-mediated growth enhancement in both plants. Comparison of the profiles of volatile compounds produced by F. oxysporum strains that differentially affected plant growth suggests that the relative compositions of both growth inhibitory and stimulatory compounds may determine the degree of plant growth enhancement. Volatile-mediated signaling between fungi and plants may represent a potentially conserved, yet mostly overlooked, mechanism underpinning plant-fungus interactions and fungal niche adaption.

  11. Effect of External Photoevaporation on the Radial Transport of Volatiles and the Water Snowline in the Solar Nebula

    Science.gov (United States)

    Kalyaan, Anusha; Desch, Steven

    2017-01-01

    The Sun was likely born in a high mass star forming region [1]. Such a birth environment with a proximity to a nearby O or B star would photoevaporate the sun’s protoplanetary disk and cause an outward mass flow from the outer edge, as well as truncation of the disk, as seen in the Orion proplyds (although not as intensely)[2]. Photoevaporation likely explains the currently observed ~47 AU edge of the Kuiper Belt in our solar system [3], and more compellingly, the origin of certain short-lived radionuclides (such as Fe60), which cannot be successfully explained by a nebular origin [4][5]. Such a mass loss mechanism should affect the radial transport processes in the snowline region and along with temperature, has the potential to alter the location of the snowline.In this context, and in the light of recent ALMA observational results indicative of non-traditional behavior of snowlines and volatile transport in disks [6][7], this work studies what effect a photoevaporative mass loss from the outer disk may have on the volatile transport around the snowline region between ~1-10 AU in the disk. We build on the model of [8] and explore the effects of a steep photoevaporated non-uniform $\\alpha$ disk on radial transport of volatiles and small icy solids by incorporating the advection-diffusion equations as in [9] and condensation/evaporation of volatiles. We present results of these simulations, including volatile mass fluxes, ice/rock ratios, and snow line locations, in protoplanetary disks like the solar nebula.References: [1] Adams, F.C., 2010, ARAA 48,47 [2] Henney, W.J., & O’Dell, C.R., 1999, AJ, 118, 2350 [3] Trujillo,C.A. & Brown,M.E., 2001, ApJL,554,L95 [4] Hester, J.J., & Desch, S.J., 2005,ASPC, 341,107 [5] Wadhwa, M. et al. , 2007, Protostars & Planets V, 835 [5 [6] Cieza, L.A., et al., 2016, Nature,535,258 [7] Huang, J, et al. et al., 2016, ApJL, 823, L18 [8] Kalyaan, A., et al., 2015, ApJ, 815, 112 [9] Desch, S.J., et al., (in review).

  12. Combined physical and chemical nonequilibrium transport model for solution conduits.

    Science.gov (United States)

    Field, Malcolm S; Leij, Feike J

    2014-02-01

    Solute transport in karst aquifers is primarily constrained to relatively complex and inaccessible solution conduits where transport is often rapid, turbulent, and at times constrictive. Breakthrough curves generated from tracer tests in solution conduits are typically positively-skewed with long tails evident. Physical nonequilibrium models to fit breakthrough curves for tracer tests in solution conduits are now routinely employed. Chemical nonequilibrium processes are likely important interactions, however. In addition to partitioning between different flow domains, there may also be equilibrium and nonequilibrium partitioning between the aqueous and solid phases. A combined physical and chemical nonequilibrium (PCNE) model was developed for an instantaneous release similar to that developed by Leij and Bradford (2009) for a pulse release. The PCNE model allows for partitioning open space in solution conduits into mobile and immobile flow regions with first-order mass transfer between the two regions to represent physical nonequilibrium in the conduit. Partitioning between the aqueous and solid phases proceeds either as an equilibrium process or as a first-order process and represents chemical nonequilibrium for both the mobile and immobile regions. Application of the model to three example breakthrough curves demonstrates the applicability of the combined physical and chemical nonequilibrium model to tracer tests conducted in karst aquifers, with exceptionally good model fits to the data. The three models, each from a different state in the United States, exhibit very different velocities, dispersions, and other transport properties with most of the transport occurring via the fraction of mobile water. Fitting the model suggests the potentially important interaction of physical and chemical nonequilibrium processes.

  13. Effects of irrigation efficiency on chemical transport processes

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Irrigation practices greatly affect sustainable agriculture development. In this study, we investigated the effects of irrigation efficiency on water flow and chemical transport in soils, which had significant impact on the environment. Field dye staining experiments were conducted at different soils with various irrigation amount. Image analysis was conducted to study the heterogeneous flow patterns and their relationships with the irrigation efficiency. Irrigation efficiency and its environmental effects were evaluated using various indictors, including application efficiency, deep percolation ratio, storage efficiency, and uniformity. Under the same irrigation condition, soil chemical distributions were more heterogeneous than soil water distributions. The distributions were mainly affected by soil texture, initial soil water content, and irrigation amount. Storage efficiency, irrigation uniformity, and deep percolation ratio increased with irrigation amount. Since the chemical distribution uniformity was lower than the water uniformity, the amount of chemical leaching increased sharply with decrease of irrigation uniformity, which resulted in high environmental risks of groundwater pollution.

  14. Directed transport in a ratchet with internal and chemical freedoms

    CERN Document Server

    Dittrich, Thomas

    2010-01-01

    We consider mechanisms of directed transport in a ratchet model comprising, besides the external freedom where transport occurs, a chemical freedom that replaces the familiar external driving by an autonomous dynamics providing energy input, and an internal freedom representing a functional mode of a motor molecule. The dependence of the current on various parameters is studied in numerical simulations of our model. In particular, we point out the role of the internal freedom as a buffer between energy input and output of mechanical work that allows a temporary storage of injected energy and can contribute to the efficiency of current generation.

  15. Chemical and mechanical control of corrosion product transport

    Energy Technology Data Exchange (ETDEWEB)

    Hede Larsen, O.; Blum, R. [I/S Fynsvaerket, Faelleskemikerne, Odense (Denmark); Daucik, K. [I/S Skaerbaekvaerket, Faelleskemikerne, Fredericia (Denmark)

    1996-12-01

    The corrosion products formed in the condensate and feedwater system of once-through boilers are precipitated and deposited inside the evaporator tubes mainly in the burner zone at the highest heat flux. Depositions lead to increased oxidation rate and increased metal temperature of the evaporator tubes, hereby decreasing tube lifetime. This effect is more important in the new high efficiency USC boilers due to increased feedwater temperature and hence higher thermal load on the evaporator tubes. The only way to reduce the load on the evaporator tubes is to minimise corrosion product transport to the boiler. Two general methods for minimising corrosion product transport to the boiler have been evaluated through measurement campaigns for Fe in the water/steam cycle in supercritical boilers within the ELSAM area. One method is to reduce corrosion in the low temperature condensate system by changing conditioning mode from alkaline volatile treatment (AVT) to oxygenated treatment (OT). The other method is to filtrate part of the condensate with a mechanical filter at the deaerator. The results show, that both methods are effective at minimising Fe-transport to the boiler, but changing to OT has the highest effect and should always be used, whenever high purity condensate is maintained. Whether mechanical filtration also is required, depends on the boiler, specifically the load on the evaporator. A simplified calculation model for lifetime evaluation of evaporator tubes has been developed. This model has been used for evaluating the effect of corrosion product transport to the boiler on evaporator tube lifetime. Conventional supercritical boilers generally can achieve sufficient lifetime by AVT and even better by OT, whereas all measures to reduce Fe-content of feedwater, including OT and mechanical filtration, should be taken, to ensure sufficient lifetime for the new boilers with advanced steam data - 290 bar/580 deg. C and above. (au)

  16. Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis.

    Directory of Open Access Journals (Sweden)

    Somchai Rice

    Full Text Available Recent U.S. legislation permitting recreational use of marijuana in certain states brings the use of marijuana odor as probable cause for search and seizure to the forefront of forensic science, once again. This study showed the use of solid-phase microextraction with multidimensional gas chromatography--mass spectrometry and simultaneous human olfaction to characterize the total aroma of marijuana. The application of odor activity analysis offers an explanation as to why high volatile chemical concentration does not equate to most potent odor impact of a certain compound. This suggests that more attention should be focused on highly odorous compounds typically present in low concentrations, such as nonanal, decanol, o-cymene, benzaldehyde, which have more potent odor impact than previously reported marijuana headspace volatiles.

  17. Chemically Mediated Arrestment of the Bed Bug, Cimex lectularius, by Volatiles Associated with Exuviae of Conspecifics

    Science.gov (United States)

    Choe, Dong-Hwan; Park, Hoeun; Vo, Claudia; Knyshov, Alexander

    2016-01-01

    Extracts of the exuviae (cast skins) of nymphal bed bugs (Cimex lectularius) were analyzed for volatile compounds that might contribute to arrestment of adult bed bugs. Four volatile aldehydes, (E)-2-hexenal, 4-oxo-(E)-2-hexenal, (E)-2-octenal, and 4-oxo-(E)-2-octenal were consistently detected in the headspace of freshly shed exuviae regardless of the developmental stages from which the exuviae were obtained. Quantification of the aldehydes in the solvent extracts of homogenized fresh, 45- or 99-d aged 5th instar exuviae indicated that the aldehydes are present in the exuviae and dissipate over time, through evaporation or degradation. Microscopic observation of the fifth instar exuviae indicated that the dorsal abdominal glands on the exuviae maintained their pocket-like structures with gland reservoirs, within which the aldehydes might be retained. Two-choice olfactometer studies with the volatiles from exuviae or a synthetic blend mimicking the volatiles indicated that adult bed bugs tend to settle close to sources of the aldehydes. Our results imply that the presence and accumulation of bed bug exuviae and the aldehydes volatilizing from the exuviae might mediate bed bugs’ interaction with their microhabitats. PMID:27434044

  18. Chemically Mediated Arrestment of the Bed Bug, Cimex lectularius, by Volatiles Associated with Exuviae of Conspecifics.

    Directory of Open Access Journals (Sweden)

    Dong-Hwan Choe

    Full Text Available Extracts of the exuviae (cast skins of nymphal bed bugs (Cimex lectularius were analyzed for volatile compounds that might contribute to arrestment of adult bed bugs. Four volatile aldehydes, (E-2-hexenal, 4-oxo-(E-2-hexenal, (E-2-octenal, and 4-oxo-(E-2-octenal were consistently detected in the headspace of freshly shed exuviae regardless of the developmental stages from which the exuviae were obtained. Quantification of the aldehydes in the solvent extracts of homogenized fresh, 45- or 99-d aged 5th instar exuviae indicated that the aldehydes are present in the exuviae and dissipate over time, through evaporation or degradation. Microscopic observation of the fifth instar exuviae indicated that the dorsal abdominal glands on the exuviae maintained their pocket-like structures with gland reservoirs, within which the aldehydes might be retained. Two-choice olfactometer studies with the volatiles from exuviae or a synthetic blend mimicking the volatiles indicated that adult bed bugs tend to settle close to sources of the aldehydes. Our results imply that the presence and accumulation of bed bug exuviae and the aldehydes volatilizing from the exuviae might mediate bed bugs' interaction with their microhabitats.

  19. Photoinitiated chemical vapor deposition of polymeric thin films using a volatile photoinitiator.

    Science.gov (United States)

    Chan, Kelvin; Gleason, Karen K

    2005-12-06

    Photoinitiated chemical vapor deposition (piCVD) is an evolutionary CVD technique for depositing polymeric thin films in one step without using any solvents. The technique requires no pre- or post-treatment and uses a volatile photoinitiator to initiate free-radical polymerization of gaseous monomers under UV irradiation. Glycidyl methacrylate (GMA) was used as a test monomer for its ability to undergo free-radical polymerization, and 2,2'-azobis(2-methylpropane) (ABMP) was used as the photoinitiator, as it is known to produce radicals when excited by photons. GMA and ABMP vapors were fed into a vacuum chamber in which film growth was observed on a substrate exposed to UV irradiation. The resulting poly(glycidyl methacrylate) (PGMA) thin films were comprised of linear chains and had high structural resemblance to conventionally polymerized PGMA, as shown by the high solubility in tetrahydrofuran and the infrared and X-ray photoelectron spectroscopy measurements. The introduction of ABMP into the vacuum chamber significantly increased growth rates. The maximum growth rate achieved was approximately 140 nm/min and represents a 7-fold enhancement over the case without ABMP. The molecular weight was found to increase with increasing monomer-to-initiator (M/I) feed ratio, and the polydispersity indexes (PDIs) of the samples were between 1.8 and 2.2, lower than the values obtained in conventional batch polymerization but in agreement with the theoretical expressions developed for low-conversion solution-phase polymerization, which are applicable to continuous processes such as piCVD. Molecular-weight distributions can be narrowed by filtering out wavelengths shorter than 300 nm, which induce branching and/or cross-linking. The strong dependence of the molecular weight on the M/I ratio, the rate enhancement due to the use of a radical photoinitiator, the good agreement between the experimental, and the theoretical PDIs provide evidence of a free-radical mechanism in pi

  20. [Composition and characteristics of volatile organic chemicals emission from printed circuit board factories].

    Science.gov (United States)

    Ma, Ying-Ge

    2012-09-01

    Volatile organic chemicals (VOCs) emission were sampled and analyzed from three printed circuit board (PCB) factories in an industrial area in Shanghai. VOCs concentrations, compositions and source profiles were investigated. In September and December, the highest concentration of VOCs from manufacturing spaces in factory A, B and H were (2.94/2.01) x 10(-9), (3.18/1.11) x 10(-6), (0.70/0.18) x 10(-9), respectively; while for the VOCs from the vent of waste gases, they were (0.86/0.90) x 10(-9), (31.2/ 12.0) x 10(-6), (1.24/0.30) x 10(-9), respectively. Factory A total of 67 VOCs compounds of seven classes were detected, such as alkanes and its chlorine substitutes, alkene and its chlorine substitutes, benzene and its chlorine substitutes, ketone group, as well as ester. The highest concentrations in workshop/vent in A, B and H factories were 2-butanone 6.73 mg x m(-3)/2-methyl-n-hexane 5.93 mg x m(-3), ethyl acetate 8.90 mg x m(-3)/propane 9.64 mg x m(-3), and propone 2.04 mg x m(-3)/propone 1.69 mg x m(-3), respectively. With 100% detection rate, the highest and average concentrations of benzene, toluene and xylene of all sampling sites were 0.077 mg x m(-3)/ 0.035 mg x m(-3), 0.56 mg x m(-3)/0.31 mg x m(-3), 0.21 mg x m(-3)/0.12 mg x m(-3) (m-xylene + p-xylene) and 0.081 mg x m(-3)/0.050 mg x m(-3) (o-xylene), respectively. According to the results of source profiles and PCA analysis, benzene, toluene, xylene, acetone and 2-butanone could be defined as the molecular markers for A and B factories. For factory H, molecular markers were alkanes chlorine substitutes and alkene chlorine substitutes, as well as benzene and its chlorine substitutes. Non-point source was located in the workshops and the production lines. Point source pollution of VOCs was from the vent of waste gases.

  1. The TOMCAT global chemical transport model v1.6: description of chemical mechanism and model evaluation

    Science.gov (United States)

    Monks, Sarah A.; Arnold, Stephen R.; Hollaway, Michael J.; Pope, Richard J.; Wilson, Chris; Feng, Wuhu; Emmerson, Kathryn M.; Kerridge, Brian J.; Latter, Barry L.; Miles, Georgina M.; Siddans, Richard; Chipperfield, Martyn P.

    2017-08-01

    This paper documents the tropospheric chemical mechanism scheme used in the TOMCAT 3-D chemical transport model. The current scheme includes a more detailed representation of hydrocarbon chemistry than previously included in the model, with the inclusion of the emission and oxidation of ethene, propene, butane, toluene and monoterpenes. The model is evaluated against a range of surface, balloon, aircraft and satellite measurements. The model is generally able to capture the main spatial and seasonal features of high and low concentrations of carbon monoxide (CO), ozone (O3), volatile organic compounds (VOCs) and reactive nitrogen. However, model biases are found in some species, some of which are common to chemistry models and some that are specific to TOMCAT and warrant further investigation. The most notable of these biases are (1) a negative bias in Northern Hemisphere (NH) winter and spring CO and a positive bias in Southern Hemisphere (SH) CO throughout the year, (2) a positive bias in NH O3 in summer and a negative bias at high latitudes during SH winter and (3) a negative bias in NH winter C2 and C3 alkanes and alkenes. TOMCAT global mean tropospheric hydroxyl radical (OH) concentrations are higher than estimates inferred from observations of methyl chloroform but similar to, or lower than, multi-model mean concentrations reported in recent model intercomparison studies. TOMCAT shows peak OH concentrations in the tropical lower troposphere, unlike other models which show peak concentrations in the tropical upper troposphere. This is likely to affect the lifetime and transport of important trace gases and warrants further investigation.

  2. Chemically generated convective transport of micron sized particles

    Science.gov (United States)

    Shklyaev, Oleg; Das, Sambeeta; Altemose, Alicia; Shum, Henry; Balazs, Anna; Sen, Ayusman

    2015-11-01

    A variety of chemical and biological applications require manipulation of micron sized objects like cells, viruses, and large molecules. Increasing the size of particles up to a micron reduces performance of techniques based on diffusive transport. Directional transport of cargo toward detecting elements reduces the delivery time and improves performance of sensing devices. We demonstrate how chemical reactions can be used to organize fluid flows carrying particles toward the assigned destinations. Convection is driven by density variations caused by a chemical reaction occurring at a catalyst or enzyme-covered target site. If the reaction causes a reduction in fluid density, as in the case of catalytic decomposition of hydrogen peroxide, then fluid and suspended cargo is drawn toward the target along the bottom surface. The intensity of the fluid flow and the time of cargo delivery are controlled by the amount of reagent in the system. After the reagent has been consumed, the fluid pump stops and particles are found aggregated on and around the enzyme-coated patch. The pumps are reusable, being reactivated upon injection of additional reagent. The developed technique can be implemented in lab-on-a-chip devices for transportation of micro-scale object immersed in solution.

  3. Directed transport in a ratchet with internal and chemical freedoms

    Energy Technology Data Exchange (ETDEWEB)

    Dittrich, T., E-mail: tdittrich@unal.edu.co [Departamento de Fisica, Universidad Nacional de Colombia, Bogota D.C. (Colombia); CeiBA-Complejidad, Bogota D.C. (Colombia); Naranjo, N.A. [Departamento de Fisica, Universidad Nacional de Colombia, Bogota D.C. (Colombia); CeiBA-Complejidad, Bogota D.C. (Colombia)

    2010-10-05

    Graphical abstract: Directed currents in a ratchet including a chemical freedom that provides energy input and an internal freedom modeled as a functional mode of a motor molecule show a direct relation to the structure of the underlying attaractor, limit cycle or chaotic, as reflected in their dependence on the coupling between external and chemical degrees of freedom. - Abstract: We consider mechanisms of directed current in a ratchet model comprising, besides the external freedom where transport occurs, a chemical freedom that replaces the familiar external driving by an autonomous dynamics providing energy input, and an internal freedom representing a functional mode of a motor molecule. The dependence of the current on various parameters is studied in numerical simulations of our model. In particular, we point out the role of the internal freedom as a buffer between energy input and output of mechanical work that allows a temporary storage of injected energy and can contribute to the efficiency of current generation.

  4. Transport and chemical loss rates in Saturn's inner plasma disk

    Science.gov (United States)

    Holmberg, M. K. G.; Wahlund, J.-E.; Vigren, E.; Cassidy, T. A.; Andrews, D. J.

    2016-03-01

    The Kronian moon Enceladus is constantly feeding its surrounding with new gas and dust, from cryovolcanoes located in its south polar region. Through photoionization and impact ionization of these neutrals, a plasma disk is created, which mainly contains hydrogen ions and water group ions. This paper investigates the importance of ion loss by outward radial transport and ion loss by dissociative recombination, which is the dominant chemical loss process in the inner plasma disk. We use plasma densities derived from several years of measurements by the Cassini Radio and Plasma Wave Science electric field power spectral density and Langmuir probe to calculate the total flux tube content NL2. Our calculation shows that NL2 agrees well with earlier estimates within dipole L shell 8. We also show that loss by transport dominates chemical loss between L shells 4 and 10. Using extrapolation of available measurements, we extend the study to include L shells 2.5 to 4. The results indicate that loss by transport dominates chemical loss also between L shells 2.5 and 4. The loss rate by transport is around five times larger at L shell 5, and the difference increases as L7.7 beyond L = 5, for the net ion population. Chemical loss may still be important for the structure of the plasma disk in the region closest to Enceladus (around ±0.5 RS) at 3.95 RS (1 RS = Saturn's equatorial radius = 60,268 km), since the transport and chemical loss rates only differ by a factor of ˜2 in this region. We also derive the total plasma content of the plasma disk between L shells 4 and 10 to be 1.9 × 1033 ions and the total ion source rate for the same region to be 5.8 × 1027 s-1. The estimated equatorial ion production rate P ranges from 2.6 × 10-5 cm-3 s-1 (at L = 10) to 1.1 × 10-4 cm-3 s-1 (at L = 4.8). The net mass loading rate is derived to be 123 kg/s for L shells 4 to 10.

  5. Removal of volatile organic compounds in vertical flow filters: predictions from Reactive Transport Modeling

    NARCIS (Netherlands)

    De Biase, C.; Maier, U.; Baeder-Bederski, O.; Bayer, P.; Oswald, S.E.; Thullner, M.

    2011-01-01

    Vertical flow filters are containers filled with porous medium that are recharged from top and drained at the bottom, and are operated at partly saturated conditions. They have recently been suggested as treatment technology for groundwater containing volatile organic compounds (VOCs). Numerical rea

  6. Removal of volatile organic compounds in vertical flow filters: predictions from Reactive Transport Modeling

    NARCIS (Netherlands)

    De Biase, C.; Maier, U.; Baeder-Bederski, O.; Bayer, P.; Oswald, S.E.; Thullner, M.

    2011-01-01

    Vertical flow filters are containers filled with porous medium that are recharged from top and drained at the bottom, and are operated at partly saturated conditions. They have recently been suggested as treatment technology for groundwater containing volatile organic compounds (VOCs). Numerical rea

  7. Transport and biodegradation of volatile organic compounds : influence on vapor intrusion into buildings

    NARCIS (Netherlands)

    Picone, S.

    2012-01-01

    Vapor intrusion occurs when volatile subsurface contaminants, migrating from the saturated zone through the unsaturated zone, accumulate in buildings. It is often the most relevant pathway for human health risks at contaminated sites, especially in urban areas; yet its assessment is controversial. F

  8. Removal of volatile organic compounds in vertical flow filters: predictions from Reactive Transport Modeling

    NARCIS (Netherlands)

    De Biase, C.; Maier, U.; Baeder-Bederski, O.; Bayer, P.; Oswald, S.E.; Thullner, M.

    2011-01-01

    Vertical flow filters are containers filled with porous medium that are recharged from top and drained at the bottom, and are operated at partly saturated conditions. They have recently been suggested as treatment technology for groundwater containing volatile organic compounds (VOCs). Numerical

  9. EPN Chemical ecology and new techniques for below ground sampling and analyses of volatile semiochemicals

    Science.gov (United States)

    It is well established that herbivory induced plant volatiles (HIPVs) attract natural enemies of the herbivores. Utilizing this plant response has become a fundamental part of above ground IPM programs. We now know that also roots can release HIPVs and that these compounds attract beneficial organis...

  10. ISOTOPIC (14C) AND CHEMICAL COMPOSITION OF ATMOSPHERIC VOLATILE ORGANIC COMPOUND FRACTIONS - PRECURSORS TO OZONE FORMATION

    Science.gov (United States)

    Atmospheric volatile organic compounds (VOCs) are an important factor in the production of ozone near ground level [3]. Many hydrocarbons originate from auto exhaust. However, a number of VOCs, e.g., isoprene, are known to be natural in origin. To develop reliable models for un...

  11. Chemical Compositions and Aroma Evaluation of Volatile Oil from the Industrial Cultivation Medium of Enterococcus faecalis.

    Science.gov (United States)

    Ono, Toshirou; Usami, Atsushi; Nakaya, Satoshi; Maeba, Keisuke; Yonejima, Yasunori; Toyoda, Masanori; Ikeda, Atsushi; Miyazawa, Mitsuo

    2015-01-01

    Enterococcus faecalis is one of the major lactic acid bacterium (LAB) species colonizing the intestines of animals and humans. The characteristic odor of the volatile oils obtained from both the liquid medium after incubation (MAI) and liquid medium before incubation (MBI) in the cultivation process of E. faecalis was investigated to determine the utility of the liquid medium. In total, fifty-six and thirty-two compounds were detected in the volatile oils from the MAI (MAI oil) and MBI (MBI oil), respectively. The principle components of MAI oil were 2,5-dimethylpyrazine (19.3%), phenylacetaldehyde (19.3%), and phenylethyl alcohol (9.3%). The aroma extract dilution analysis (AEDA) method was performed using gas chromatography-olfactometry (GC-O). The total number of aroma-active compounds identified in the volatile oil from MBI and MAI was thirteen compounds; in particular, 5-methyl-2-furanmethanol, phenylacetaldehyde, and phenylethyl alcohol were the most primary aroma-active compounds in MAI oil. These results imply that the industrial cultivation medium after incubation of E. faecalis may be utilized as a source of volatile oils.

  12. A novel inlet system for on-line chemical analysis of semi-volatile submicron particulate matter

    Directory of Open Access Journals (Sweden)

    P. Eichler

    2014-09-01

    Full Text Available We herein present the concept of a novel modular inlet system that allows using gas-phase analyzers for on-line chemical characterization of semi-volatile submicron particles. The "chemical analysis of aerosol on-line" (CHARON inlet consists of a gas-phase denuder for stripping off gas-phase analytes, an aerodynamic lens for particle enrichment in the sampling flow and a thermo-desorption unit for particle volatilization prior to chemical analysis. We coupled the CHARON inlet to a proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS which quantitatively detects most organic analytes and ammonia. The combined set-up measures submicron organic and ammonium nitrate/sulfate particles online. Two proof-of-principle studies were carried out for demonstrating the analytical power of the new set-up in analyzing primarily emitted and secondarily generated particles. Oxygenated organics and their partitioning between the gas and the particulate phase were observed from the reaction of limonene with ozone. Abundant quasi-molecular ions of organic particulate constituents were observed when submicron particles were sampled from diluted mainstream cigarette smoke.

  13. The Origin of the Terra Meridiani Sediments: Volatile Transport and the Formation of Sulfate Bearing Layered Deposits on Mars

    Science.gov (United States)

    Niles, P.B.

    2008-01-01

    formation process which must have acted over a large area of Mars. The results of this study suggest a mechanism for volatile transport on Mars without invoking an early greenhouse. They also imply a common formation mechanism for most of the sulfate minerals and layered deposits on Mars, which explains their common occurrence.

  14. Chemical investigation of the volatile components of shade-dried petals of damask rose (Rosa damascena Mill.

    Directory of Open Access Journals (Sweden)

    Verma Swaroop Ram

    2011-01-01

    Full Text Available Roses are always appreciated because of their inimitable aroma, many uses and of course their beauty. In addition to the different damask rose (Rosa damascena Mill. products (oil, water, concrete, absolute, gulkand etc., its dried petals are also used for various health purposes. The hydrodistilled volatile oil and water of shade-dried damask rose petals were investigated by GC and GC-MS. The predominant components of tThe essential oil and rose water were aliphatic hydrocarbons (56.4 and 46.3%, followed by oxygenated monoterpenes (14.7 and 8.7%. The main aliphatic hydrocarbons of the essential oil and rose water were heneicosane (19.7 and 15.7%, nonadecane (13.0 and 8.4%, tricosane (11.3 and 9.3% and pentacosane (5.3 and 5.1% while the content of 2-phenyl ethyl alcohol was 0.4% and 7.1% in the essential oil and rose water, respectively. The chemical composition of the dried rose petal volatiles is quite different from fresh flower volatiles.

  15. Volatile Chemical Constituents of Piper aduncum L and Piper gibbilimbum C. DC (Piperaceae from Papua New Guinea

    Directory of Open Access Journals (Sweden)

    Peter G Waterman

    2007-03-01

    Full Text Available Exhaustive hydro-distillation of the leaves of Piper aduncum and fruits of Piper gibbilimbum (Piperaceae afforded colorless and pale orange colored oils in 0.35 and 0.30 % yields, respectively. Detailed chemical analysis by GC/MS indicated the volatile constituents of Piper aduncum to be composed of dill apiole (43.3 %, β-caryophyllene (8.2 %, piperitione (6.7 % and α-humulene (5.1 %, whilst the oil of P. gibbilimbum is dominated by the gibbilimbols A-D (74.2 %, with the remaining major constituents being the terpenes camphene (13.6 % and α-pinene (6.5 %.

  16. Volatile chemical constituents of Piper aduncum L and Piper gibbilimbum C. DC (Piperaceae) from Papua New Guinea.

    Science.gov (United States)

    Rali, Topul; Wossa, Stewart W; Leach, David N; Waterman, Peter G

    2007-03-09

    Exhaustive hydro-distillation of the leaves of Piper aduncum and fruits of Piper gibbilimbum (Piperaceae) afforded colorless and pale orange colored oils in 0.35 and 0.30 % yields, respectively. Detailed chemical analysis by GC/MS indicated the volatile constituents of Piper aduncum to be composed of dill apiole (43.3%), beta-caryophyllene (8.2%), piperitione (6.7%) and alpha-humulene (5.1%), whilst the oil of P. gibbilimbum is dominated by the gibbilimbols A-D (74.2%), with the remaining major constituents being the terpenes camphene (13.6%) and alpha-pinene (6.5%).

  17. Incorporating the value of changes in price volatility into cost-benefit analysis-an application to oil prices in the transport sector

    DEFF Research Database (Denmark)

    Jensen, Thomas Christian; Møller, Flemming

    2010-01-01

    in the policy assessment taking into account the most significant correlations between prices of alternative fuels and between fuel prices and consumption in general. In the present paper, a method of valuing changes in price volatility based on portfolio theory is applied to some very simple transport......This paper contains a tentative suggestion of how to take into account the value of changes in price volatility in real world cost-benefit analyses. Price volatility is an important aspect of security of supply which first of all concerns physical availability, but assuming that consumers are risk...... averse, security of supply can also be viewed as a matter of avoiding oscillations in consumption originating from volatile prices of for instance oil. When the government makes transport-related choices on behalf of the consumers, the effect on oscillations in general consumption should be included...

  18. Direct Analysis of Volatile Organic Compounds in Foods by Headspace Extraction Atmospheric Pressure Chemical Ionisation Mass Spectrometry.

    Science.gov (United States)

    Perez-Hurtado, P; Palmer, E; Owen, T; Aldcroft, C; Allen, M H; Jones, J; Creaser, C S; Lindley, M R; Turner, M A; Reynolds, J C

    2017-08-30

    The rapid screening of volatile organic compounds (VOCs) by direct analysis has potential applications in the areas of food and flavour science. Currently the technique of choice for VOC analysis is gas chromatography-mass spectrometry (GC/MS). However, the long chromatographic run times and elaborate sample preparation associated with this technique have led a movement towards direct analysis techniques, such as selected ion flow tube mass spectrometry (SIFT-MS), proton transfer reaction mass spectrometry (PTR-MS) and electronic noses. The work presented here describes the design and construction of a Venturi jet-pump based modification for a compact mass spectrometer which enables the direct introduction of volatiles for qualitative and quantitative analysis. Volatile organic compounds were extracted from the headspace of heated vials into the atmospheric pressure chemical ionization source of a quadrupole mass spectrometer using a Venturi pump. Samples were analysed directly with no prior sample preparation. Principal component analysis was used to differentiate between different classes of samples RESULTS: The interface is shown to be able to routinely detect problem analytes such as fatty acids and biogenic amines without the requirement of a derivatisation step, and is shown to be able to discriminate between four different varieties of cheese with good intra and inter-day reproducibility using an unsupervised principal component analysis model. Quantitative analysis is demonstrated using indole standards with limits of detection and quantification of 0.395 μg/mL and 1.316 μg/mL, respectively. The described methodology can routinely detect highly reactive analytes such as volatile fatty acids and diamines without the need for a derivatisation step or lengthy chromatographic separations. The capability of the system was demonstrated by discriminating between different varieties of cheese and monitoring the spoilage of meats. This article is protected by

  19. JOVIAN STRATOSPHERE AS A CHEMICAL TRANSPORT SYSTEM: BENCHMARK ANALYTICAL SOLUTIONS

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Xi; Shia Runlie; Yung, Yuk L., E-mail: xiz@gps.caltech.edu [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States)

    2013-04-20

    We systematically investigated the solvable analytical benchmark cases in both one- and two-dimensional (1D and 2D) chemical-advective-diffusive systems. We use the stratosphere of Jupiter as an example but the results can be applied to other planetary atmospheres and exoplanetary atmospheres. In the 1D system, we show that CH{sub 4} and C{sub 2}H{sub 6} are mainly in diffusive equilibrium, and the C{sub 2}H{sub 2} profile can be approximated by modified Bessel functions. In the 2D system in the meridional plane, analytical solutions for two typical circulation patterns are derived. Simple tracer transport modeling demonstrates that the distribution of a short-lived species (such as C{sub 2}H{sub 2}) is dominated by the local chemical sources and sinks, while that of a long-lived species (such as C{sub 2}H{sub 6}) is significantly influenced by the circulation pattern. We find that an equator-to-pole circulation could qualitatively explain the Cassini observations, but a pure diffusive transport process could not. For slowly rotating planets like the close-in extrasolar planets, the interaction between the advection by the zonal wind and chemistry might cause a phase lag between the final tracer distribution and the original source distribution. The numerical simulation results from the 2D Caltech/JPL chemistry-transport model agree well with the analytical solutions for various cases.

  20. Setting the volatile composition of (exo)planet-building material. Does chemical evolution in disk midplanes matter?

    CERN Document Server

    Eistrup, Christian; van Dishoeck, Ewine F

    2016-01-01

    [Abridged] Chemical evolution in the protoplanetary disk midplane can modify the composition of ices and gases. We have investigated if and how chemical evolution affects the abundances and distributions of key volatile species in the midplane of a protoplanetary disk in the 0.2-30 AU range. A full chemical network including gas-phase, gas-grain interactions and grain-surface chemistry is used to evolve chemistry in time, for 1 Myr. Great diversity is observed in the relative abundance ratios of the main considered species: H2O, CO, CO2, CH4, O2, NH3 and N2. The choice of ionisation level, the choice of initial abundances, as well as the extent of chemical reaction types included are all factors that affect the chemical evolution. The only exception is the inheritance scenario with a low ionisation level, which results in negligible changes compared with the initial abundances, regardless of whether grain-surface chemistry is included. The chemical processing changes the C/O ratios for gas and ice significant...

  1. Volatile transport on inhomogeneous surfaces: II. Numerical calculations (VT3D)

    CERN Document Server

    Young, Leslie A

    2015-01-01

    Several distant icy worlds have atmospheres that are in vapor-pressure equilibrium with their surface volatiles, including Pluto, Triton, and, probably, several large KBOs near perihelion. Studies of the volatile and thermal evolution of these have been limited by computational speed, especially for models that treat surfaces that vary with both latitude and longitude. In order to expedite such work, I present a new numerical model for the seasonal behavior of Pluto and Triton which (i) uses initial conditions that improve convergence, (ii) uses an expedient method for handling the transition between global and non-global atmospheres, (iii) includes local conservation of energy and global conservation of mass to partition energy between heating, conduction, and sublimation or condensation, (iv) uses time-stepping algorithms that ensure stability while allowing larger timesteps, and (v) can include longitudinal variability. This model, called VT3D, has been used in Young (2012), Young (2013), Olkin et al. (201...

  2. Chemical Composition of the Volatile Components of Tropaeolum majus L. (Garden Nasturtium from North Western Algeria

    Directory of Open Access Journals (Sweden)

    B. BENYELLES

    2015-11-01

    Full Text Available Essential oil from Tropaeolum majus L. aerial parts, a plant native to North Western Algeria, was obtained by hydrodistillation. The oil volatile components were identified by a combination of gas chromatography/flame ionization detection (GC/FID, GC-mass spectrometry (GC-MS techniques, and NMR spectroscopy. Nine components representing 92.0 % of the essential oil total (GC/FID chromatogram were identified. The most abundant compounds were benzyl isothiocyanate (82.5 %, benzene acetonitrile (3.9 % and 2-phenylethyl isovalerate (2.9 %. Higher content in nitrogen- and sulfur-containing compounds accounting to 86.4 % of the volatile fraction composition of T. majus were quantified.

  3. Analysis of chemical constituents of the volatile oil from leaves of Solanum bicolor.

    Science.gov (United States)

    Colmenares, Alida Pérez; Rojas, Luis B; Arias, Eilen; Arzola, Juan Carmona; Usubillaga, Alfredo

    2010-04-01

    The volatile components from the leaves of Solanum bicolor Roemer & Schultes, was obtained by hydrodistillation and was analizad by GC/MS. A total of 20 compounds, representing 96.3 % of the oil, were identified. The dominant compounds were trans-caryophyllene (23.2%), trans-2-pentadecene (22.6%), germacrene D (12.2%), biciclogermecrene (8.0%) and caryophyllene oxide (4.7%).

  4. Chemical Composition of the Volatile Components of Tropaeolum majus L. (Garden Nasturtium) from North Western Algeria

    OpenAIRE

    B. BENYELLES; H. ALLALI; N. FEKIH,; M. Touaibia; MUSELLI, A.; N. DJABOU; M. E. DIB; B. TABTI; Costa, J.

    2015-01-01

    Essential oil from Tropaeolum majus L. aerial parts, a plant native to North Western Algeria, was obtained by hydrodistillation. The oil volatile components were identified by a combination of gas chromatography/flame ionization detection (GC/FID), GC-mass spectrometry (GC-MS) techniques, and NMR spectroscopy. Nine components representing 92.0 % of the essential oil total (GC/FID chromatogram) were identified. The most abundant compounds were benzyl isothiocyanate (82.5 %), benzene acetonitri...

  5. A taste of sweet pepper: Volatile and non-volatile chemical composition of fresh sweet pepper (Capsicum annuum) in relation to sensory evaluation of taste

    NARCIS (Netherlands)

    Eggink, P.M.; Maliepaard, C.A.; Tikunov, Y.M.; Haanstra, J.P.W.; Bovy, A.G.; Visser, R.G.F.

    2012-01-01

    In this study volatile and non-volatile compounds, as well as some breeding parameters, were measured in mature fruits of elite sweet pepper (Capsicum annuum) lines and hybrids from a commercial breeding program, several cultivated genotypes and one gene bank accession. In addition, all genotypes we

  6. Simultaneous determination of volatile and non-volatile nitrosamines in processed meat products by liquid chromatography tandem mass spectrometry using atmospheric pressure chemical ionisation and electrospray ionisation

    DEFF Research Database (Denmark)

    Herrmann, Susan Strange; Duedahl-Olesen, Lene; Granby, Kit

    2014-01-01

    A sensitive, selective and generic method has been developed for the simultaneous determination of the contents (μgkg−1 range) of both volatile nitrosamines (VNA) and non-volatile nitrosamines (NVNA) in processed meat products. The extraction procedure only requires basic laboratory equipment and...

  7. Volatile transport on inhomogeneous surfaces: II. Numerical calculations (VT3D)

    Science.gov (United States)

    Young, Leslie A.

    2017-03-01

    Several distant icy worlds have atmospheres that are in vapor-pressure equilibrium with their surface volatiles, including Pluto, Triton, and, probably, several large KBOs near perihelion. Studies of the volatile and thermal evolution of these have been limited by computational speed, especially for models that treat surfaces that vary with both latitude and longitude. In order to expedite such work, I present a new numerical model for the seasonal behavior of Pluto and Triton which (i) uses initial conditions that improve convergence, (ii) uses an expedient method for handling the transition between global and non-global atmospheres, (iii) includes local conservation of energy and global conservation of mass to partition energy between heating, conduction, and sublimation or condensation, (iv) uses time-stepping algorithms that ensure stability while allowing larger timesteps, and (v) can include longitudinal variability. This model, called VT3D, has been used in Young (2012a, 2012b), Young (2013), Olkin et al. (2015), Young and McKinnon (2013), and French et al. (2015). Many elements of VT3D can be used independently. For example, VT3D can also be used to speed up thermophysical models (Spencer et al., 1989) for bodies without volatiles. Code implementation is included in the supplemental materials and is available from the author.

  8. Phytochemical screening and chemical variability in volatile oils of aerial parts of Morinda morindoides.

    Science.gov (United States)

    Kiazolu, J Boima; Intisar, Azeem; Zhang, Lingyi; Wang, Yun; Zhang, Runsheng; Wu, Zhongping; Zhang, Weibing

    2016-10-01

    Morinda morindoides is an important Liberian traditional medicine for the treatment of malaria, fever, worms etc. The plant was subjected to integrated approaches including phytochemical screening and gas chromatography mass spectrometry (GC-MS) analyses. Phytochemical investigation of the powdered plant revealed the presence of phenolics, tannins, flavonoids, saponins, terpenes, steroidal compounds and volatile oil. Steam distillation followed by GC-MS resulted in the identification of 47 volatiles in its aerial parts: 28 were in common including various bioactive volatiles. Major constituents of leaves were phytol (43.63%), palmitic acid (8.55%) and geranyl linalool (6.95%) and stem were palmitic acid (14.95%), eicosane (9.67%) and phytol (9.31%), and hence, a significant difference in the percentage composition of aerial parts was observed. To study seasonal changes, similarity analysis was carried out by calculating correlation coefficient (r) and vector angle cosine (z) that were more than 0.91 for stem-to-stem and leaf-to-leaf batches indicating considerable consistency.

  9. Changes on physico-chemical, textural, lipolysis and volatile compounds during the manufacture of dry-cured foal "cecina".

    Science.gov (United States)

    Lorenzo, José M

    2014-01-01

    The changes in the physico-chemical and textural properties, lipolysis and volatile compounds during the manufacture of dry-cured foal "cecina" were studied. The pH increased during the last stages of processing but gradually declined over the curing period. TBARS values, hardness and chewiness increased with processing time from 0.14, 2.74 and 0.83 to 3.49 mg malonaldehyde/kg, 20.33 kg and 5.05 kg∗mm, respectively. Ripening time also affected the colour parameters: lightness (L*), redness (a*) and yellowness (b*) (Pcecina", including esters, aldehydes, aliphatic hydrocarbons, branched hydrocarbons, alcohols, aromatic hydrocarbons, furans, ketones. Aldehydes reached their maximum level at the end of the post-salting stage. In the final product, esters became the dominant chemical compounds.

  10. Implementation and evaluation of an array of chemical solvers in a global chemical transport model

    Directory of Open Access Journals (Sweden)

    M. Lee

    2009-03-01

    Full Text Available This paper discusses the implementation and performance of an array of gas-phase chemistry solvers for the state-of-the-science GEOS-Chem global chemical transport model. The implementation is based on the Kinetic PreProcessor (KPP. Two perl parsers automatically generate the needed interfaces between GEOS-Chem and KPP, and allow access to the chemical simulation code without any additional programming effort. This work illustrates the potential of KPP to positively impact global chemical transport modeling by providing additional functionality as follows. (1 The user can select a highly efficient numerical integration method from an array of solvers available in the KPP library. (2 KPP offers extreme flexibility for studies that involve changing the chemical mechanism (e.g., a set of additional reactions is automatically translated into efficient code and incorporated into a modified global model. (3 This work provides immediate access to tangent linear, continuous adjoint, and discrete adjoint chemical models, with applications to sensitivity analysis and data assimilation.

  11. Effects of irrigation efficiency on chemical transport processes

    Institute of Scientific and Technical Information of China (English)

    WANG Kang; ZHANG RenDuo; SHENG Feng

    2009-01-01

    Irrigation practices greatly affect sustainable agriculture development.In this study, we investigated the effects of irrigation efficiency on water flow and chemical transport in soils, which had significant impact on the environment.Field dye staining experiments were conducted at different soils with various irrigation amount.Image analysis was conducted to study the heterogeneous flow patterns and their relationships with the irrigation efficiency.Irrigation efficiency and its environmental effects were evaluated using various indictors, including application efficiency, deep percolation ratio, storage effi-ciency, and uniformity.Under the same irrigation condition, soil chemical distributions were more het-erogeneous than soil water distributions.The distributions were mainly affected by soil texture, initial soil water content, and irrigation amount.Storage efficiency, irrigation uniformity, and deep percolation ratio increased with irrigation amount.Since the chemical distribution uniformity was lower than the water uniformity, the amount of chemical leaching increased sharply with decrease of irrigation uni-formity, which resulted in high environmental risks of groundwater pollution.

  12. Chemical Analysis of Whale Breath Volatiles: A Case Study for Non-Invasive Field Health Diagnostics of Marine Mammals

    Directory of Open Access Journals (Sweden)

    Raquel Cumeras

    2014-09-01

    Full Text Available We explored the feasibility of collecting exhaled breath from a moribund gray whale (Eschrichtius robustus for potential non-invasive health monitoring of marine mammals. Biogenic volatile organic compound (VOC profiling is a relatively new field of research, in which the chemical composition of breath is used to non-invasively assess the health and physiological processes on-going within an animal or human. In this study, two telescopic sampling poles were designed and tested with the primary aim of collecting whale breath exhalations (WBEs. Once the WBEs were successfully collected, they were immediately transferred onto a stable matrix sorbent through a custom manifold system. A total of two large volume WBEs were successfully captured and pre-concentrated onto two Tenax®-TA traps (one exhalation per trap. The samples were then returned to the laboratory where they were analyzed using solid phase micro extraction (SPME and gas chromatography/mass spectrometry (GC/MS. A total of 70 chemicals were identified (58 positively identified in the whale breath samples. These chemicals were also matched against a database of VOCs found in humans, and 44% of chemicals found in the whale breath are also released by healthy humans. The exhaled gray whale breath showed a rich diversity of chemicals, indicating the analysis of whale breath exhalations is a promising new field of research.

  13. A taste of sweet pepper: Volatile and non-volatile chemical composition of fresh sweet pepper (Capsicum annuum) in relation to sensory evaluation of taste.

    Science.gov (United States)

    Eggink, P M; Maliepaard, C; Tikunov, Y; Haanstra, J P W; Bovy, A G; Visser, R G F

    2012-05-01

    In this study volatile and non-volatile compounds, as well as some breeding parameters, were measured in mature fruits of elite sweet pepper (Capsicum annuum) lines and hybrids from a commercial breeding program, several cultivated genotypes and one gene bank accession. In addition, all genotypes were evaluated for taste by a trained descriptive sensory expert panel. Metabolic contrasts between genotypes were caused by clusters of volatile and non-volatile compounds, which could be related to metabolic pathways and common biochemical precursors. Clusters of phenolic derivatives, higher alkanes, sesquiterpenes and lipid derived volatiles formed the major determinants of the genotypic differences. Flavour was described with the use of 14 taste attributes, of which the texture related attributes and the sweet-sour contrast were the most discriminatory factors. The attributes juiciness, toughness, crunchiness, stickiness, sweetness, aroma, sourness and fruity/apple taste could be significantly predicted with combined volatile and non-volatile data. Fructose and (E)-2-hexen-1-ol were highly correlated with aroma, fruity/apple taste and sweetness. New relations were found for fruity/apple taste and sweetness with the compounds p-menth-1-en-9-al, (E)-β-ocimene, (Z)-2-penten-1-ol and (E)-geranylacetone. Based on the overall biochemical and sensory results, the perspectives for flavour improvement by breeding are discussed.

  14. Mathematical models of thermal and chemical transport in geologic media

    Energy Technology Data Exchange (ETDEWEB)

    Lai, C.-H.

    1985-12-01

    Semi-analytical and numerical methods are used to investigate thermal and chemical transport processes in geologic media. The work is divided into two parts: (1) development of semi-analytical models for the analysis of uncoupled isothermal and nonisothermal fluid flow in naturally fractured media, and (2) development of a high resolution numerical code to address coupled nonisothermal chemical transport in geologic media. A semi-analytical model is developed for well test data analysis in naturally fractured reservoirs. A simple approximate analytical solution for pressure buildup and drawdown tests is developed. Methods based on the approximate solution are developed for the evaluation of important reservoir properties. Type curves for nonisothermal fluid flow in naturally fractured media are developed to design injection systems for maximum energy in hydrothermal systems. An accurate finite difference method for the solution of a convection-diffusion type equation is developed. The method is incorporated in a two-dimensional code to investigate free convection in a porous slab and kinetic silica-water reactions in geothermal systems. A multicomponent model considering the variations of pressure, temperature and silica concentration is developed to interpret the evolution of geothermal systems during exploitation.

  15. Volatile chemical composition and bioactivities from Colombian Kyllinga pumila Michx (Cyperaceae) essential oil

    OpenAIRE

    Beatriz Eugenia Jaramillo-Colorado; Eduardo Luis Martínez-Cáceres; Edisson Duarte-Restrepo

    2016-01-01

    The essential oil from the fresh leaves of Kyllinga pumila (Michx) was obtained by hydrodistillation and characterized by gas chromatography-mass spectrometry (GC-MS). Twenty-eight volatile compounds were identified, major constituents of the oil were Methyl E,E-10,11-epoxyfarnesoate (43.8%), β-elemene (12.5%), Z-caryophyllene (11.3%), germacrene D (7.1%) and E-caryophyllene (5.6%). Repellent and fumigant activities of the oil against Tribolium castaneum Herbst (Coleoptera: Tenebrionidae), we...

  16. 3 Lectures: "Lagrangian Models", "Numerical Transport Schemes", and "Chemical and Transport Models"

    Science.gov (United States)

    Douglass, A.

    2005-01-01

    The topics for the three lectures for the Canadian Summer School are Lagrangian Models, numerical transport schemes, and chemical and transport models. In the first lecture I will explain the basic components of the Lagrangian model (a trajectory code and a photochemical code), the difficulties in using such a model (initialization) and show some applications in interpretation of aircraft and satellite data. If time permits I will show some results concerning inverse modeling which is being used to evaluate sources of tropospheric pollutants. In the second lecture I will discuss one of the core components of any grid point model, the numerical transport scheme. I will explain the basics of shock capturing schemes, and performance criteria. I will include an example of the importance of horizontal resolution to polar processes. We have learned from NASA's global modeling initiative that horizontal resolution matters for predictions of the future evolution of the ozone hole. The numerical scheme will be evaluated using performance metrics based on satellite observations of long-lived tracers. The final lecture will discuss the evolution of chemical transport models over the last decade. Some of the problems with assimilated winds will be demonstrated, using satellite data to evaluate the simulations.

  17. Accounting for chemical kinetics in field scale transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bryan, N.D. [Manchester Univ. (United Kingdom). Dept. of Chemistry

    2005-04-01

    The modelling of column experiments has shown that the humic acid mediated transport of metal ions is dominated by the non-exchangeable fraction. Metal ions enter this fraction via the exchangeable fraction, and may transfer back again. However, in both directions these chemical reactions are slow. Whether or not a kinetic description of these processes is required during transport calculations, or an assumption of local equilibrium will suffice, will depend upon the ratio of the reaction half-time to the residence time of species within the groundwater column. If the flow rate is sufficiently slow or the reaction sufficiently fast then the assumption of local equilibrium is acceptable. Alternatively, if the reaction is sufficiently slow (or the flow rate fast), then the reaction may be 'decoupled', i.e. removed from the calculation. These distinctions are important, because calculations involving chemical kinetics are computationally very expensive, and should be avoided wherever possible. In addition, column experiments have shown that the sorption of humic substances and metal-humate complexes may be significant, and that these reactions may also be slow. In this work, a set of rules is presented that dictate when the local equilibrium and decoupled assumptions may be used. In addition, it is shown that in all cases to a first approximation, the behaviour of a kinetically controlled species, and in particular its final distribution against distance at the end of a calculation, depends only upon the ratio of the reaction first order rate to the residence time, and hence, even in the region where the simplifications may not be used, the behaviour is predictable. In this way, it is possible to obtain an estimate of the migration of these species, without the need for a complex transport calculation. (orig.)

  18. Chemical characterization by GC-MS and in vitro activity against Candida albicans of volatile fractions prepared from Artemisia dracunculus, Artemisia abrotanum, Artemisia absinthium and Artemisia vulgaris

    OpenAIRE

    Obistioiu, Diana; Cristina, Romeo T; Schmerold, Ivo; Chizzola, Remigius; Stolze, Klaus; Nichita, Ileana; Chiurciu, Viorica

    2014-01-01

    Background A large number of essential oils is reported to have significant activity against Candida albicans. But the different chemical composition influences the degree of their activity. The intention of this study was to investigate the chemical composition and the activity against Candida albicans of volatile oils obtained from Artemisia dracunculus, A. abrotanum, A. absinthium and A. vulgaris (Asteraceae). The aim of the study was to identify new chemical compounds that have effect aga...

  19. Volatile profile and physical, chemical, and biochemical changes in fresh cut watermelon during storage

    Directory of Open Access Journals (Sweden)

    Andréa Luiza Ramos Pereira Xisto

    2012-03-01

    Full Text Available Existing data about the aroma of fresh-cut watermelon and the metabolic changes that occur with minimal processing are scarce. Given the close relationship that exists between aroma, texture, and quality characteristics, it is necessary to investigate the changes in the volatile profile and texture of watermelon, a fruit extensively sold in supermarket chains throughout Brazil. The objective of this work was to analyze the volatile profile using solid phase microextraction (SPME as well as texture changes in fresh-cut watermelon stored at 5 °C for ten days. Chromatography associated with sensory analysis (sniffing led us to conclude that 9-carbon (C9 alcohols and aldehydes are the major responsible for the flavor and aroma of minimally processed watermelon stored at 5 ± 1 °C/90 ± 5% RH for ten days, and also that the aroma diminishes in intensity with storage, but it does not affect the final quality of the product. It was noted that the amount of drained liquid, soluble pectin, and weight loss increased during storage concurrently with a reduction in firmness and a structural breakdown of the cells. Pectin methyl esterase activity remained constant and polygalacturonase activity was not detected.

  20. Comparative Evaluation of the Chemical Composition, Antioxidant and Antimicrobial Activities of the Volatile Oils of Hawk Tea from Six Botanical Origins.

    Science.gov (United States)

    Yu, Bao; Zhang, Dan; Yan, Xue-Wei; Wang, Jian-Wei; Yao, Ling; Tan, Li-Hong; Zhao, Sheng-Ping; Li, Na; Cao, Wei-Guo

    2016-11-01

    In this study, volatile oils of six Hawk tea varieties were studied for their chemical composition, antioxidant and antimicrobial activities to screen the most suitable botanical origins of Hawk tea. A total of 72 components were separated and identified from the six oils. The major constituents of the volatile oils were: α-pinene, camphene, limonene, 1,8-cineole, linalool, cis-nerolidol, and germacrene B. Moreover, the volatile oils were evaluated for antioxidant potential and antimicrobial activities. The results showed that all volatile oils exhibited acceptable antioxidant and antimicrobial activities, which suggested that these volatile oils may serve as natural alternatives to synthetic antioxidants and preservatives to be applied in food and pharmaceutical industries. Principal component analysis results denoted that some major compounds may be closely related to the antioxidant and antimicrobial activities. It also showed that the volatile oils from Litsea coreana var. lanuginosa and Litsea pungens Hemsl. were characterized by positive values of first two principal components, indicating higher active chemical compounds and antioxidant and antimicrobial activities compared with other species. Thus, they were temporarily considered as good sources of Hawk tea.

  1. Finite-size effect and the components of multifractality in transport economics volatility based on multifractal detrending moving average method

    Science.gov (United States)

    Chen, Feier; Tian, Kang; Ding, Xiaoxu; Miao, Yuqi; Lu, Chunxia

    2016-11-01

    Analysis of freight rate volatility characteristics attracts more attention after year 2008 due to the effect of credit crunch and slowdown in marine transportation. The multifractal detrended fluctuation analysis technique is employed to analyze the time series of Baltic Dry Bulk Freight Rate Index and the market trend of two bulk ship sizes, namely Capesize and Panamax for the period: March 1st 1999-February 26th 2015. In this paper, the degree of the multifractality with different fluctuation sizes is calculated. Besides, multifractal detrending moving average (MF-DMA) counting technique has been developed to quantify the components of multifractal spectrum with the finite-size effect taken into consideration. Numerical results show that both Capesize and Panamax freight rate index time series are of multifractal nature. The origin of multifractality for the bulk freight rate market series is found mostly due to nonlinear correlation.

  2. Influence of extraction techniques on physical-chemical characteristics and volatile compounds of extra virgin olive oil.

    Science.gov (United States)

    Volpe, Maria Grazia; De Cunzo, Fausta; Siano, Francesco; Paolucci, Marina; Barbarisi, Costantina; Cammarota, Giancarlo

    2014-01-01

    The purpose of this study was to investigate three types of extraction methods of extra virgin olive oil (EVOO) from the same cultivar (Ortice olive cultivar): traditional or pressing (T) system, decanter centrifugation (DC) system and a patented horizontal axis decanter centrifugation (HADC) system. Oil samples were subjected to chemical analyses: free acidity, peroxide value, ultraviolet light absorption K232 and K270, total polyphenols, antioxidant capacity, volatile compounds and olfactory characteristics by electronic nose. The two centrifugation systems showed better free acidity and peroxides value but total polyphenol content was particularly high in extra virgin olive oil produced by patented HADC system. Same volatile substances that positively characterize the oil aroma were found in higher amount in the two centrifugation systems, although some differences have been detected between DC and HADC system, other were found in higher amount in extra virgin olive oil produced by T system. The electronic nose analysis confirmed these results, principal component analysis (PCA) and correlation matrix showed the major differences between EVOO produced by T and HADC system. Taken together the results showed that DC and HADC systems produce EVOO with better characteristics than T system and patented HADC is the best extraction system.

  3. Setting the volatile composition of (exo)planet-building material. Does chemical evolution in disk midplanes matter?

    Science.gov (United States)

    Eistrup, Christian; Walsh, Catherine; van Dishoeck, Ewine F.

    2016-11-01

    Context. The atmospheres of extrasolar planets are thought to be built largely through accretion of pebbles and planetesimals. Such pebbles are also the building blocks of comets. The chemical composition of their volatiles are usually taken to be inherited from the ices in the collapsing cloud. However, chemistry in the protoplanetary disk midplane can modify the composition of ices and gases. Aims: To investigate if and how chemical evolution affects the abundances and distributions of key volatile species in the midplane of a protoplanetary disk in the 0.2-30 AU range. Methods: A disk model used in planet population synthesis models is adopted, providing temperature, density and ionisation rate at different radial distances in the disk midplane. A full chemical network including gas-phase, gas-grain interactions and grain-surface chemistry is used to evolve chemistry in time, for 1 Myr. Both molecular (inheritance from the parent cloud) and atomic (chemical reset) initial conditions are investigated. Results: Great diversity is observed in the relative abundance ratios of the main considered species: H2O, CO, CO2, CH4, O2, NH3 and N2. The choice of ionisation level, the choice of initial abundances, as well as the extent of chemical reaction types included are all factors that affect the chemical evolution. The only exception is the inheritance scenario with a low ionisation level, which results in negligible changes compared with the initial abundances, regardless of whether or not grain-surface chemistry is included. The grain temperature plays an important role, especially in the critical 20-28 K region where atomic H no longer sticks long enough to the surface to react, but atomic O does. Above 28 K, efficient grain-surface production of CO2 ice is seen, as well as O2 gas and ice under certain conditions, at the expense of H2O and CO. H2O ice is produced on grain surfaces only below 28 K. For high ionisation levels at intermediate disk radii, CH4 gas is

  4. Volatile Transport inside Super-Earths by Entrapment in the Water Ice Matrix

    CERN Document Server

    Levi, Amit; Podolak, Morris

    2013-01-01

    Whether volatiles can be entrapped in a background matrix composing planetary envelopes and be dragged via convection to the surface is a key question in understanding atmospheric fluxes, cycles and composition. In this paper we consider super-Earths with an extensive water mantle (i.e. water planets), and the possibility of entrapment of methane in their extensive water ice envelopes. We adopt the theory developed by van der Waals & Platteeuw (1959) for modelling solid solutions, often used for modelling clathrate hydrates, and modify it in order to estimate the thermodynamic stability field of a new phase, called methane filled ice Ih. We find that in comparison to water ice VII the filled ice Ih structure may be stable not only at the high pressures but also at the high temperatures expected at the core-water mantle transition boundary of water planets.

  5. Hydrogen Safety Project chemical analysis support task: Window C'' volatile organic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Gillespie, B.M.; Stromatt, R.W.; Ross, G.A.; Hoope, E.A.

    1992-01-01

    This data package contains the results obtained by Pacific Northwest Laboratory (PNL) staff in the characterization of samples for the 101-SY Hydrogen Safety Project. The samples were submitted for analysis by Westinghouse Hanford Company (WHC) under the Technical Project Plan (TPP) 17667 and the Quality Assurance Plan MCS-027. They came from a core taken during Window C'' after the May 1991 gas release event. The analytical procedures required for analysis were defined in the Test Instructions (TI) prepared by the PNL 101-SY Analytical Chemistry Laboratory (ACL) Project Management Office in accordance with the TPP and the QA Plan. The requested analysis for these samples was volatile organic analysis. The quality control (QC) requirements for each sample are defined in the Test Instructions for each sample. The QC requirements outlined in the procedures and requested in the WHC statement of work were followed.

  6. Hydrogen Safety Project chemical analysis support task: Window ``C`` volatile organic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Gillespie, B.M.; Stromatt, R.W.; Ross, G.A.; Hoope, E.A.

    1992-01-01

    This data package contains the results obtained by Pacific Northwest Laboratory (PNL) staff in the characterization of samples for the 101-SY Hydrogen Safety Project. The samples were submitted for analysis by Westinghouse Hanford Company (WHC) under the Technical Project Plan (TPP) 17667 and the Quality Assurance Plan MCS-027. They came from a core taken during Window ``C`` after the May 1991 gas release event. The analytical procedures required for analysis were defined in the Test Instructions (TI) prepared by the PNL 101-SY Analytical Chemistry Laboratory (ACL) Project Management Office in accordance with the TPP and the QA Plan. The requested analysis for these samples was volatile organic analysis. The quality control (QC) requirements for each sample are defined in the Test Instructions for each sample. The QC requirements outlined in the procedures and requested in the WHC statement of work were followed.

  7. Chemical composition and seasonal variation of the volatile oils from leaves of Michelia champaca L., Magnoliaceae

    Directory of Open Access Journals (Sweden)

    João Henrique G. Lago

    2009-12-01

    Full Text Available The volatile oils from leaves of Michelia champaca L. collected bimonthly during one year (four times on the fifteenth day of January, March, May, July, September, and November - 2004 were subjected to GC/FID and GC-MS analysis, from which thirteen components were identified. Additionally, part of the oil obtained from January collection was subjected to fractionation over silica gel soaked with AgNO3 to afford five of the main sesquiterpenes (β-elemene, β-caryophyllene, α-humulene, β-selinene, and α-cadinol. The obtained data showed a significative variation in the proportions of the components, which could be associated to climatic parameters in each collection periods.

  8. Self-assembled host monolayer based chemical microsensors for volatile organic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Jing-Xuan; Moore, L.W.; Springer, K.N. [Los Alamos National Lab., NM (United States)] [and others

    1995-12-01

    The interaction of organic vapors with self-assembled host monolayers on the surface of 200 MHz surface acoustic wave (SAW) resonators is studied as a method of tracking toxins in the gas phase. Molecular self-assembly techniques were employed to achieve covalent surface-attachment of two families of {open_quotes}bucket{close_quotes} molecules - cyclodextrins and calix[n]arenes - to native oxides on Si<100> and single-crystal ST-cut quartz. The formation of the covalently-bound functionalized bucket monolayers on oxide surfaces was characterized by polarized, variable-angle, internal attenuated total reflection infrared spectroscopy and surface acoustic mass transduction. SAW based sensors were capable of detecting volatile organic compounds (VOCs) down to ppb levels. Pattern recognition with an array of complementary microsensors appears to be a viable approach for identifying and quantifying a particular VOC.

  9. Chemical investigation of the volatile constituents of Cleome viscosa from Nigeria

    Directory of Open Access Journals (Sweden)

    Gabriel Olatunji

    2005-06-01

    Full Text Available The major volatile constituents of the oils from the integral parts of Cleome viscosa L. from Nigeria have been identified by GC, GC/MS and 1H NMR. The main constituents of the non-polar fraction of the oils were monoterpene hydrocarbons (21% in stem/leaves, 15% in seed/fruits, 12% in roots and some oxygenated derivatives (3% in leaves/stem; 1% in seeds/fruits and 1.5% in roots. The monoterpenes occurred frequently in the oils. Fatty acid esters especially ethyl palmitate which constituted a major constituent in the oil from the seeds/fruits was not detected in the oils from the roots.

  10. Chemical fractionations in meteorites. V - Volatile and siderophile elements in achondrites and ocean ridge basalts.

    Science.gov (United States)

    Laul, J. C.; Keays, R. R.; Ganapathy, R.; Anders, E.; Morgan, J. W.

    1972-01-01

    Eighteen achondrites and 4 terrestrial basalts (3 ocean ridge, 1 continental) were analyzed by radiochemical neutron activation analysis for Ag, Au, Bi, Br, Cd, Co, Cs, Cu, Ga, In, Ir, Rb, Se, Tl and Zn. Samples included 7 eucrites, 5 howardites, 2 nakhlites, 2 shergottites, an angrite, and an aubrite. Light and dark portions of the gas-rich meteorites Kapoeta and Pesyanoe were analyzed separately. Nakhlites and shergottites have volatile element abundances similar to those in ocean ridge basalts; eucrites, howardites, and angrites show greater depletions by an order of magnitude and less similar abundance patterns. In terms of a two-component model of planetary accretion, the parent planets contained the following percentages of low-temperature material: eucrites 0.8, nakhlites 38, shergottites 28. Shergottites may be genetically related to L-chondrites. The siderophile element pattern of achondrites resembles that of the moon, but with less extreme depletions.

  11. Characterizing the Chemical Complexity of Semi-Volatile Organic Compounds from Biomass Burning in Amazonia

    Science.gov (United States)

    Wernis, R. A.; Yee, L.; Isaacman-VanWertz, G. A.; Kreisberg, N. M.; de Sá, S. S.; Liu, Y.; Martin, S. T.; Alexander, L.; Palm, B. B.; Hu, W.; Campuzano Jost, P.; Day, D. A.; Jimenez, J. L.; Artaxo, P.; Viegas, J.; Manzi, A. O.; Souza, R. A. F. D.; Hering, S. V.; Goldstein, A. H.

    2015-12-01

    Aerosols are a source of great uncertainty in radiative forcing predictions and have poorly understood impacts on human health. In many environments, biomass burning contributes a significant source of primary aerosol as well as reactive gas-phase precursors that can form secondary organic aerosol (SOA). One class of these precursors, semi-volatile organic compounds (SVOCs), has been shown to have a large contribution to the amount of SOA formed from fire emissions. At present, SVOC emissions from biomass burning are poorly constrained and understanding their contributions to SOA formation is an important research challenge. In the Amazonian dry season, biomass burning is a major source of gases and aerosols reducing regional air quality. As part of the GoAmazon 2014/5 field campaign, we deployed the Semi-Volatile Thermal desorption Aerosol Gas Chromatograph (SV-TAG) instrument at the rural T3 site, 60 km to the west of Manaus, Brazil to measure hourly concentrations of SVOCs in the gas and particle phases. This comprehensive technique detects thousands of compounds, enabling the discovery of previously unidentified compounds. In this work we explore compounds for which a correlation with well-known biomass burning tracers is observed to discover the identities of new tracers. We discuss contributions to the total organic aerosol from well-known, rarely reported and newly-identified biomass burning tracers. We find that levoglucosan, perhaps the most commonly used particle phase biomass burning tracer, contributed 0.6% and 0.3% of total organic aerosol in the dry and wet seasons, respectively.

  12. Development of aquarium fish models for environmental carcinogenesis: an intermittent-flow exposure system for volatile, hydrophobic chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Walker, W.W.; Manning, C.S.; Overstreet, R.M.; Hawkins, W.E.

    1985-08-01

    An intermittent-flow exposure system was designed to provide stable and manipulative concentrations of volatile and hydrophobic compounds to small aquatic animals for uninterrupted long periods. Test species for 28-day experiments included two aquarium fishes, the Japanese medaka (Oryzias latipes) and the king cobra guppy (Poecilia reticulata). Test chemicals included trichloroethylene, vinylidene chloride, bis(2-chloroethyl)ether, ethylene dichloride, and a mixture of carbon tetrachloride, trichloroethylene, chloroform, bromodichloromethane, chlorodibromomethane and bromoform. These compounds are drinking water biorefractories and are potentially carcinogenic. Concentrated aqueous toxicant solutions, delivered from a remote triple carboy dispensing system, were mixed with diluent water within an isolated chamber containing exposure aquaria and test fish. Toxicant concentrations measured throughout each exposure period proved to be stable within acceptable variability ranges as indicated by coefficients of variation generally less than 15%.

  13. Inter-laboratory comparison study on measuring semi-volatile organic chemicals in standards and air samples.

    Science.gov (United States)

    Su, Yushan; Hung, Hayley

    2010-11-01

    Measurements of semi-volatile organic chemicals (SVOCs) were compared among 21 laboratories from 7 countries through the analysis of standards, a blind sample, an air extract, and an atmospheric dust sample. Measurement accuracy strongly depended on analytes, laboratories, and types of standards and samples. Intra-laboratory precision was generally good with relative standard deviations (RSDs) of triplicate injections laboratory variability, measured by RSDs of all measurements, was in the range of 2.8-58% in analyzing standards, and 6.9-190% in analyzing blind sample and air extract. Inter-laboratory precision was poorer when samples were subject to cleanup processes, or when SVOCs were quantified at low concentrations. In general, inter-laboratory differences up to a factor of 2 can be expected to analyze atmospheric SVOCs. When comparing air measurements from different laboratories, caution should be exercised if the data variability is less than the inter-laboratory differences.

  14. Mass transport measurements and modeling for chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

    Starr, T.L.; Chiang, D.Y.; Fiadzo, O.G.; Hablutzel, N. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Engineering

    1997-12-01

    This project involves experimental and modeling investigation of densification behavior and mass transport in fiber preforms and partially densified composites, and application of these results to chemical vapor infiltration (CVI) process modeling. This supports work on-going at ORNL in process development for fabrication of ceramic matrix composite (CMC) tubes. Tube-shaped composite preforms are fabricated at ORNL with Nextel{trademark} 312 fiber (3M Corporation, St. Paul, MN) by placing and compressing several layers of braided sleeve on a tubular mandrel. In terms of fiber architecture these preforms are significantly different than those made previously with Nicalon{trademark} fiber (Nippon Carbon Corp., Tokyo, Japan) square weave cloth. The authors have made microstructure and permeability measurements on several of these preforms and a few partially densified composites so as to better understand their densification behavior during CVI.

  15. Continuity and Change: Dealing with Political Volatility to Advance Climate Change Mitigation Strategies—Examples from the Transport Sector

    Directory of Open Access Journals (Sweden)

    Oliver Lah

    2017-06-01

    Full Text Available As the recent withdrawal of the United States from the Paris Agreement has shown, political volatility directly affects climate change mitigation policies, in particular in sectors, such as transport associated with long-term investments by individuals (vehicles and by local and national governments (urban form and transport infrastructure and services. There is a large potential for cost-effective solutions to reduce greenhouse gas emissions and to improve the sustainability of the transport sector that is yet unexploited. Considering the cost-effectiveness and the potential for co-benefits, it is hard to understand why efficiency gains and CO2 emission reductions in the transport sector are still lagging behind this potential. Particularly interesting is the fact that there is substantial difference among countries with relatively similar economic performances in the development of their transport CO2 emissions over the past thirty years despite the fact that these countries had relatively similar access to efficient technologies and vehicles. This study aims to explore some well-established political science theories on the particular example of climate change mitigation in the transport sector in order to identify some of the factors that could help explain the variations in success of policies and strategies in this sector. The analysis suggests that institutional arrangements that contribute to consensus building in the political process provide a high level of political and policy stability which is vital to long-term changes in energy end-use sectors that rely on long-term investments. However, there is no direct correlation between institutional structures, e.g., corporatism and success in reducing greenhouse gas emissions in the transport sector. Environmental objectives need to be built into the consensus-based policy structure before actual policy progress can be observed. This usually takes longer in consensus democracies than in

  16. Incorporating the value of changes in price volatility into cost-benefit analysis-an application to oil prices in the transport sector

    DEFF Research Database (Denmark)

    Jensen, Thomas Christian; Møller, Flemming

    2010-01-01

    in the policy assessment taking into account the most significant correlations between prices of alternative fuels and between fuel prices and consumption in general. In the present paper, a method of valuing changes in price volatility based on portfolio theory is applied to some very simple transport...

  17. Polymer opto-chemical-electronic based module as a detection system for volatile analytes on a foil substrate

    Science.gov (United States)

    Bose, Indranil; Ohlander, Anna; Stich, Matthias I. J.; Kiesl, Christian; Hemmetzberger, Dieter; Klink, Gerhard; Trupp, Sabine; Bock, Karlheinz

    2012-10-01

    In this paper, we report on a novel device that addresses the needs for an efficient, field deployable and disposable system in the field of bio-chemical sensors using organic semiconductors. The Fraunhofer Institute has enabled a complete roll-to-roll manufactured polymer-opto-chemical-electronic module on a foil substrate, wherein an electroluminescent light source has been hetero-integrated together with an organic TFT, working as a photo detector. A chemically sensitive, colour changing film is sandwiched in between the two elements to form an optical detection system for volatile analytes such as amines. The setup, henceforth referred to as the "PolyOpto" module, comprises of a dye coated layer that can detect specific chemical reactions by colour change inserted in between the EL light source and the OTFT photo-detector. A hole is laser cut through the system to allow the sensor layer to come in contact with the gases, which then through a chemical reaction, changes colour and initiates a different response in the output of the organic transistor. Hence, this allows for a disposable chemo-analytical system that can be used in various application fields. As compared to conventional systems, the advantage here lies in the direct integration of the different functionalities without any advanced assembly steps, simultaneous use of coatings for both components (transparent electrode and wiring layer) and roll-to-roll compatibility, thus rendering a disposable system. We believe that it aptly demonstrates the capabilities of polytronics in functional integration for low-cost bio-sensor manufacturing.

  18. Assimilation of stratospheric ozone in the chemical transport model STRATAQ

    Directory of Open Access Journals (Sweden)

    B. Grassi

    2004-09-01

    Full Text Available We describe a sequential assimilation approach useful for assimilating tracer measurements into a three-dimensional chemical transport model (CTM of the stratosphere. The numerical code, developed largely according to Kha00, uses parameterizations and simplifications allowing assimilation of sparse observations and the simultaneous evaluation of analysis errors, with reasonable computational requirements. Assimilation parameters are set by using χ2 and OmF (Observation minus Forecast statistics. The CTM used here is a high resolution three-dimensional model. It includes a detailed chemical package and is driven by UKMO (United Kingdom Meteorological Office analyses. We illustrate the method using assimilation of Upper Atmosphere Research Satellite/Microwave Limb Sounder (UARS/MLS ozone observations for three weeks during the 1996 antarctic spring. The comparison of results from the simulations with TOMS (Total Ozone Mapping Spectrometer measurements shows improved total ozone fields due to assimilation of MLS observations. Moreover, the assimilation gives indications on a possible model weakness in reproducing polar ozone values during springtime.

  19. Band bending and electrical transport at chemically modified silicon surfaces

    Science.gov (United States)

    Lopinski, Greg; Ward, Tim; Hul'Ko, Oleksa; Boukherroub, Rabah

    2002-03-01

    High resolution electron energy loss spectroscopy (HREELS) and electrical transport measurements have been used to investigate how various chemical modifications give rise to band bending and alter the conductivity of Si(111) surfaces. HREELS is a sensitive probe of band bending through observations of the low frequency free carrier plasmon mode. For hydrogen terminated surfaces, prepared by the standard etch in ammonium flouride, HREELS measurements on both n and n+ substrates are consistent with nearly flat bands. Chlorination of these surfaces results in substantial upward band bending due to the strong electron withdrawing nature of the chlorine, driving the surface into inversion. The presence of this inversion layer on high resistivity n-type samples is observed through a substantial enhancement of the surface conductivity (relative to the H-terminated surface), as well as through broadening of the quasi-elastic peak in the HREELS measurements. We have also begun to examine organically modified silicon surfaces, prepared by various wet chemical reactions with the H-terminated surface. Decyl modified Si(111) surfaces are seen to exhibit a small degree of band bending, attributed to extrinsic defect states cause by a small degree of oxidation accompanying the modification reaction. The prospects of using conductivity as an in-situ monitor of the rate of these reactions will be discussed.

  20. Volatile chemical composition and bioactivities from Colombian Kyllinga pumila Michx (Cyperaceae essential oil

    Directory of Open Access Journals (Sweden)

    Beatriz Eugenia Jaramillo-Colorado

    2016-12-01

    Full Text Available The essential oil from the fresh leaves of Kyllinga pumila (Michx was obtained by hydrodistillation and characterized by gas chromatography-mass spectrometry (GC-MS. Twenty-eight volatile compounds were identified, major constituents of the oil were Methyl E,E-10,11-epoxyfarnesoate (43.8%, β-elemene (12.5%, Z-caryophyllene (11.3%, germacrene D (7.1% and E-caryophyllene (5.6%. Repellent and fumigant activities of the oil against Tribolium castaneum Herbst (Coleoptera: Tenebrionidae, were done using the area preference method. Additionally, we studied their antioxidant and phytotoxic effects. Essential oils exhibited a dose-dependent repellent activity, with values 90% at the applied concentration (0.01%, for both two and four hour’s exposure. Essential oil from K. pumila showed 92% mortality at 500 µL L-1 air against T. castaneum on 24 hours of exposure. The value LC50 was 153.4 µL L-1.  With moderate selective phytotoxic effects on L. perenne root growth (±70% inhibition. Kyllinga pumila shows high antioxidant potential (91.5%, an effect that is comparable with ascorbic acid (92.9% used as a standard. The results indicated that K. pumila essential oil could be a promising alternative to new natural antioxidants, repellents, and biocides.

  1. Influence of nonlinear chemical reactions on the transport coefficients in oscillatory Couette flow

    Science.gov (United States)

    Barik, Swarup; Dalal, D. C.

    2016-10-01

    A multiple-scale method of averaging is applied to the study of transport of a chemical species in oscillatory Couette flow where the species may undergoes a reversible phase exchange with the boundary wall and nonlinear chemical reactions both within the fluid and at the boundary wall. Analytical expressions are obtained for transport coefficients. The results shows how the transport coefficients are influenced by the reversible phase exchange reaction kinetics and the rate and degree of the nonlinear decay chemical reaction.

  2. 迷迭香挥发油提取工艺优化及其化学成分分析%Optimization of Extraction Technology of Volatile Oil from Rosemary and Analysis on the Chemical Constituents of Volatile Oil

    Institute of Scientific and Technical Information of China (English)

    黄宏妙; 郭占京; 卢汝梅; 蒙亮

    2012-01-01

    Volatile oil was extracted from rosemary (Rosmarinus officinalis L.) by water steam distillation method. The extraction technology was optimized by orthogonal test. And the chemical constituents of volatile oil in fresh and dry rosemary were compared by GC-MS. According to orthogonal design, the optimum technology for extracting volatile oil from rosemary was, the herb was cut into pieces with length of 1 cm, then soaked for 3 h when the dosage of water was fifteen fold of material mass, and extracted for 4 h, under such conditions the extraction rate of volatile oil was 1.870%. And the chemical constituents of volatile oil in fresh and dry rosemary were similar. The quality was not affected by drying in the shade.%采用水蒸气蒸馏法提取迷迭香(Rosmarinus officindis L.)挥发油,运用正交设计优化提取工艺.结果表明,迷迭香挥发油最佳提取工艺条件为迷迭香剪成1 cm长的小段、料水质量比1∶15、浸泡时间3h、提取时间4h,此条件下挥发油的得率为1.870%.运用GC-MS技术分析并比较了迷迭香鲜样和干样挥发油的化学成分,结果表明二者化学成分基本相同,药材阴干后挥发油品质没有受到明显影响.

  3. Volatile organic chemical emissions from structural insulated panel (SIP) materials and implications for indoor air quality

    Energy Technology Data Exchange (ETDEWEB)

    Hodgson, Alfred T.

    2003-09-01

    The emissions of volatile organic compounds (VOCs) from structural insulated panel (SIP) materials were investigated. Specimens of newly produced SIPs and associated panel adhesives were obtained from two relatively large manufacturers. Additionally, specimens of the oriented strand board (OSB) used as the inner and outer sheathing and the extruded polystyrene core for the SIP were obtained from one manufacturer. Using small-scale chambers, emissions of formaldehyde, acetaldehyde, acetic acid and other VOCs from SIPs, OSB and polystyrene were measured over a period of four months and from the adhesives over two months. SIP specimens overlaid by gypsum board panels were also tested over four months. The predominant VOCs emitted by the SIPs included acetic acid, pentanal, hexanal and styrene. The emissions of formaldehyde and acetaldehyde were relatively low. Acetic acid and the aldehydes derived from the OSB, while styrene derived from the polystyrene. One of the SIPs emitted toluene and methyl acetate. The adhesives primarily emitted a mixture of hydrocarbons. The emission rates of most VOCs from the SIP/gypsum board assemblies were approximately the same or higher than their respective emission rates from the unfinished SIPs. Modeling using VOC emission factors obtained for the SIP/gypsum board assemblies demonstrated the potential for SIP materials to degrade indoor air quality in houses. A field study to investigate VOC concentrations and emission rates in SIP houses relative to closely matched conventionally constructed houses is necessary to determine the actual impacts of SIPs. If significant impacts are observed, to it may be desirable to develop control measures to reduce the emissions of VOCs from SIPs, such as the substitution of lower emitting materials or the use of vapor diffusion barriers.

  4. Chemical speciation and anthropogenic sources of ambient volatile organic compounds(VOCs)during summer in Beijing,2004

    Institute of Scientific and Technical Information of China (English)

    LU Sihua; LIU Ying; SHAO Min; HUANG Shan

    2007-01-01

    Volatile organic compounds(VOCs)were measured at six sites in Beijing in August,2004.Up to 148 VOC species,including C3 to C12 alkanes,C3 to C11 alkenes,C6 to C12 aromatics,and halogenated hydrocarbons,were quantified.Although the concentrations differed at the sites,the chemical compositions were similar,except for the Tongzhou site where aromatics were significantly high in the air.Based on the source profiles measured from previous studies,the source apportionment of ambient VOCs was preformed by deploying the chemical mass balance(CMB)model.The results show that urban VOCs are predominant from mobile source emissions,which contribute more than 50% of the VOCs(in mass concentrations)to ambient air at most sites.Other important sources are gasoline evaporation,painting,and solvents.The exception is at the Tongzhou site where vehicle exhaust,painting,and solvents have about equal contribution,around 35% of the ambient VOC concentration.As the receptor model is not valid for deriving the sources of reactive species,such as isoprene and 1,3-butadiene,other methodologies need to be further explored.

  5. Emissions of Volatile Organic Compounds (VOCs) from Animal Husbandry: Chemical Compositions, Separation of Sources and Animal Types

    Science.gov (United States)

    Yuan, B.; Coggon, M.; Koss, A.; Warneke, C.; Eilerman, S. J.; Neuman, J. A.; Peischl, J.; Aikin, K. C.; Ryerson, T. B.; De Gouw, J. A.

    2016-12-01

    Concentrated animal feeding operations (CAFOs) are important sources of volatile organic compounds (VOCs) in the atmosphere. We used a hydronium ion time-of-flight chemical ionization mass spectrometer (H3O+ ToF-CIMS) to measure VOC emissions from CAFOs in the Northern Front Range of Colorado during an aircraft campaign (SONGNEX) for regional contributions and from a mobile laboratory sampling for chemical characterizations of individual animal feedlots. The main VOCs emitted from CAFOs include carboxylic acids, alcohols, carbonyls, phenolic species, sulfur- and nitrogen-containing species. Alcohols and carboxylic acids dominate VOC concentrations. Sulfur-containing and phenolic species become more important in terms of odor activity values and NO3 reactivity, respectively. The high time-resolution mobile measurements allow the separation of the sources of VOCs from different parts of the operations occurring within the facilities. We show that the increase of ethanol concentrations were primarily associated with feed storage and handling. We apply a multivariate regression analysis using NH3 and ethanol as tracers to attribute the relative importance of animal-related emissions (animal exhalation and waste) and feed-related emissions (feed storage and handling) for different VOC species. Feed storage and handling contribute significantly to emissions of alcohols, carbonyls and carboxylic acids. Phenolic species and nitrogen-containing species are predominantly associated with animals and their waste. VOC ratios can be potentially used as indicators for the separation of emissions from dairy and beef cattle from the regional aircraft measurements.

  6. Identification and Quantification of Volatile Chemical Spoilage Indexes Associated with Bacterial Growth Dynamics in Aerobically Stored Chicken.

    Science.gov (United States)

    Mikš-Krajnik, Marta; Yoon, Yong-Jin; Ukuku, Dike O; Yuk, Hyun-Gyun

    2016-08-01

    Volatile organic compounds (VOCs) as chemical spoilage indexes (CSIs) of raw chicken breast stored aerobically at 4, 10, and 21 °C were identified and quantified using solid phase microextraction (SPME) combined with gas chromatography-mass spectrometry (GC-MS). The growth dynamics of total viable count (TVC), psychrotrophs, Pseudomonas spp., lactic acid bacteria (LAB), Brochothrix thermosphacta and H2 S producing bacteria were characterized based on maximum growth rates (μmax ), maximal microbial concentration (Nmax ) and at the moment of microbial shelf life (Svalues ), calculated from Gompertz-fitted growth curves. Pseudomonas spp. was predominant species, while B. thermosphacta was characterized by the highest μmax . The microbiological and sensory shelf lives were estimated based on TVC, Pseudomonas spp., and B. thermosphacta counts and sensory evaluation, respectively. Among 27 VOCs identified by GC-MS in spoiled chicken samples, ethanol (EtOH), 1-butanol-3-methyl (1But-3M), and acetic acid (C2 ) achieved the highest Pearson's correlation coefficients of 0.66, 0.61, and 0.59, respectively, with TVC, regardless of storage temperature. Partial least squares (PLS) regression revealed that the synthesis of 1But-3M and C2 was most likely induced by the metabolic activity of B. thermosphacta and LAB, while EtOH was attributed to Pseudomonas spp. The increase in concentration of selected volatile spoilage markers (EtOH, 1But-3M, and C2 ) in the headspace over spoiled chicken breast was found to be statistically significant (P < 0.05) with TVC growth. These findings highlight the possibility of analyzing the combination of 3 selected spoilage markers: EtOH, 1But-3M, and C2 as rapid evaluation for poultry quality testing using SPME-GC-MS.

  7. INTEX-NA: Intercontinental Chemical Transport Experiment - North America

    Science.gov (United States)

    Singh, Hanwant B.; Jacob, D.; Pfister, L.; Hipskind, R. Stephen (Technical Monitor)

    2002-01-01

    INTEX-NA is an integrated atmospheric chemistry field experiment to be performed over North America using the NASA DC-8 and P-3B aircraft as its primary platforms. It seeks to understand the exchange of chemicals and aerosols between continents and the global troposphere. The constituents of interest are ozone and its precursors (hydrocarbons, NOX and HOX), aerosols, and the major greenhouse gases (CO2, CH4, N2O). INTEX-NA will provide the observational database needed to quantify inflow, outflow, and transformations of chemicals over North America. INTEX-NA is to be performed in two phases. Phase A will take place during the period of May-August 2004 and Phase B during March-June 2006. Phase A is in summer when photochemistry is most intense and climatic issues involving aerosols and carbon cycle are most pressing, and Phase B is in spring when Asian transport to North America is at its peak. INTEX-NA will coordinate its activities with concurrent measurement programs including satellites (e. g. Terra, Aura, Envisat), field activities undertaken by the North American Carbon Program (NACP), and other U.S. and international partners. However, it is being designed as a 'stand alone' mission such that its successful execution is not contingent on other programs. Synthesis of the ensemble of observation from surface, airborne, and space platforms, with the help of global/regional models is an important It is anticipated that approximately 175 flight hours for each of the aircraft (DC-8 and P-3B) will be required for each Phase. Principal operational sites are tentatively selected to be Bangor, ME; Wallops Island, VA; Seattle, WA; Rhinelander, WI; Lancaster, CA; and New Orleans, LA. These coastal and continental sites can support large missions and are suitable for INTEX-NA objectives. The experiment will be supported by forecasts from meteorological and chemical models, satellite observations, surface networks, and enhanced O3,-sonde releases. In addition to

  8. [Comparison of green coffee beans volatiles chemical composition of Hainan main area].

    Science.gov (United States)

    Hu, Rong-Suo; Chu, Zhong; Gu, Feng-Lin; Lu, Min-Quan; Lu, Shao-Fang; Wu, Gui-Ping; Tan, Le-He

    2013-02-01

    Chemical component of Hainan green coffee beans was analyzed with solid phase microextraction-gas chromatography-mass spectrometry, and the discrepancy between two green coffee beans was differentiated through the spectrum database retrieval and retention index of compound characterization. The experimental results show that: the chemical composition of Wanning coffee beans and Chengmai coffee beans is basically the same. The quantity of analyzed compound in Wanning area coffee is 91, and in Chengmai area coffee is 106, the quantity of the same compound is 66, and the percent of the same component is 75.52%. The same compounds accounted for 89.86% of the total content of Wanning area coffee, and accounted for 85.70% of the total content of Chengmai area coffee.

  9. Chemical Variability and Biological Activities of Volatile Oils from Hyptis suaveolens (L.) Poit.

    OpenAIRE

    Marcelo Polo; Ricardo Marques Montanari; Róbson Ricardo Teixeira; Felipe Terra Martins; Luiz Claudio de Almeida Barbosa

    2013-01-01

    Hyptis suaveolens (L.) Poit. belongs to the Lamiaceae family and is widely used in folk medicine in various countries. Th e essential oils from H. suaveolens have been extensively investigated and are mainly composed of monoterpenes and sesquiterpenes, although significant diterpene content has been reported in recent studies. The survey of the literature concerning H. suaveolens essential oils revealed a high level of chemical variability in terms of quantity and composition that is c...

  10. Polarimetry and infrared spectroscopy in the detection of low-volatility chemical threats

    Science.gov (United States)

    Petryk, Michael W. P.; Marenco, Armando J.

    2011-05-01

    The polarization modulation infrared reflection absorption spectroscopy (PMIRRAS) spectra of the nerve agents GB (O-isopropyl methylphosphonofluoridate) and GF (cyclohexyl methylphoshonofluoridate) were recorded for the first time. A comparison of these spectra with the nerve agent VX (ethyl S-2-diisopropylaminoethyl methylphosphonothiolate) and the spectra of some trialkyl phosphates indicates that it is easy to distinguish between chemical warfare agents and simulants on militarily-relevant surfaces using PMIRRAS.

  11. NATO Advanced Study Institute on Chemical Transport in Melasomatic Processes

    CERN Document Server

    1987-01-01

    As indicated on the title page, this book is an outgrowth of the NATO Advanced Study Institute (ASI) on Chemical Transport in Metasomatic Processes, which was held in Greece, June 3-16, 1985. The ASI consisted of five days of invited lectures, poster sessions, and discussion at the Club Poseidon near Loutraki, Corinthia, followed by a two-day field trip in Corinthia and Attica. The second week of the ASI consisted of an excursion aboard M/S Zeus, M/Y Dimitrios II, and the M/S Irini to four of the Cycladic Islands to visit, study, and sample outstanding exposures of metasomatic activity on Syros, Siphnos, Seriphos, and Naxos. Nine­ teen invited lectures and 10 session chairmen/discussion leaders participated in the ASI, which was attended by a total of 92 professional scientists and graduate stu­ dents from 15 countries. Seventeen of the invited lectures and the Field Excursion Guide are included in this volume, together with 10 papers and six abstracts representing contributed poster sessions. Although more...

  12. Cytotoxicity of Thirdhand Smoke and Identification of Acrolein as a Volatile Thirdhand Smoke Chemical That Inhibits Cell Proliferation.

    Science.gov (United States)

    Bahl, Vasundhra; Weng, Nikki J-H; Schick, Suzaynn F; Sleiman, Mohamad; Whitehead, Jacklyn; Ibarra, Allison; Talbot, Prue

    2016-03-01

    Thirdhand smoke (THS) is a mixture of chemicals that remain on indoor surfaces after smoking has ceased. These chemicals can be inhaled, ingested, or absorbed dermally, and thus could impact human health. We evaluated the cytotoxicity and mode of action of fresh and aged THS, the toxicity of volatile organic chemicals (VOCs) in THS, and the molecular targets of acrolein, a VOC in THS. Experiments were done using mouse neural stem cells (mNSC), human pulmonary fibroblasts (hPF), and lung A549 epithelial cells. THS-exposed cotton cloth was extracted in Dulbecco's Eagle Medium and caused cytotoxicity in the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. THS extracts induced blebbing, immotility, vacuolization, cell fragmentation, severing of microfilaments and depolymerization of microtubules in mNSC. Cytotoxicity was inversely related to headspace volume in the extraction container and was lost upon aging, suggesting that VOCs in THS were cytotoxic. Phenol, 2',5'-dimethyl furan and acrolein were identified as the most cytotoxic VOCs in THS, and in combination, their cytotoxicity increased. Acrolein inhibited proliferation of mNSC and hPF and altered expression of cell cycle regulatory genes. Twenty-four hours of treatment with acrolein decreased expression of transcription factor Dp-1, a factor needed for the G1 to S transition in the cell cycle. At 48 h, WEE1 expression increased, while ANACP1 expression decreased consistent with blocking entry into and completion of the M phase of the cell cycle. This study identified acrolein as a highly cytotoxic VOC in THS which killed cells at high doses and inhibited cell proliferation at low doses.

  13. Selectivity of Chemoresistive Sensors Made of Chemically Functionalized Carbon Nanotube Random Networks for Volatile Organic Compounds (VOC

    Directory of Open Access Journals (Sweden)

    Jean-François Feller

    2014-01-01

    Full Text Available Different grades of chemically functionalized carbon nanotubes (CNT have been processed by spraying layer-by-layer (sLbL to obtain an array of chemoresistive transducers for volatile organic compound (VOC detection. The sLbL process led to random networks of CNT less conductive, but more sensitive to vapors than filtration under vacuum (bucky papers. Shorter CNT were also found to be more sensitive due to the less entangled and more easily disconnectable conducting networks they are making. Chemical functionalization of the CNT’ surface is changing their selectivity towards VOC, which makes it possible to easily discriminate methanol, chloroform and tetrahydrofuran (THF from toluene vapors after the assembly of CNT transducers into an array to make an e-nose. Interestingly, the amplitude of the CNT transducers’ responses can be enhanced by a factor of five (methanol to 100 (chloroform by dispersing them into a polymer matrix, such as poly(styrene (PS, poly(carbonate (PC or poly(methyl methacrylate (PMMA. COOH functionalization of CNT was found to penalize their dispersion in polymers and to decrease the sensors’ sensitivity. The resulting conductive polymer nanocomposites (CPCs not only allow for a more easy tuning of the sensors’ selectivity by changing the chemical nature of the matrix, but they also allow them to adjust their sensitivity by changing the average gap between CNT (acting on quantum tunneling in the CNT network. Quantum resistive sensors (QRSs appear promising for environmental monitoring and anticipated disease diagnostics that are both based on VOC analysis.

  14. Evaluation of cloud convection and tracer transport in a three-dimensional chemical transport model

    Directory of Open Access Journals (Sweden)

    W. Feng

    2011-06-01

    Full Text Available We investigate the performance of cloud convection and tracer transport in a global off-line 3-D chemical transport model. Various model simulations are performed using different meteorological (reanalyses (ERA-40, ECMWF operational and ECMWF Interim to diagnose the updraft mass flux, convective precipitation and cloud top height.

    The diagnosed upward mass flux distribution from TOMCAT agrees quite well with the ECMWF reanalysis data (ERA-40 and ERA-Interim below 200 hPa. Inclusion of midlevel convection improves the agreement at mid-high latitudes. However, the reanalyses show strong convective transport up to 100 hPa, well into the tropical tropopause layer (TTL, which is not captured by TOMCAT. Similarly, the model captures the spatial and seasonal variation of convective cloud top height although the mean modelled value is about 2 km lower than observed.

    The ERA-Interim reanalyses have smaller archived upward convective mass fluxes than ERA-40, and smaller convective precipitation, which is in better agreement with satellite-based data. TOMCAT captures these relative differences when diagnosing convection from the large-scale fields. The model also shows differences in diagnosed convection with the version of the operational analyses used, which cautions against using results of the model from one specific time period as a general evaluation.

    We have tested the effect of resolution on the diagnosed modelled convection with simulations ranging from 5.6° × 5.6° to 1° × 1°. Overall, in the off-line model, the higher model resolution gives stronger vertical tracer transport, however, it does not make a large change to the diagnosed convective updraft mass flux (i.e., the model results using the convection scheme fail to capture the strong convection transport up to 100 hPa as seen in the archived convective mass fluxes. Similarly, the resolution of the forcing winds in the higher resolution CTM does not make a

  15. Demonstration/Validation of Low Volatile Organic Compound (VOC) Chemical Agent Resistant Coating (CARC)

    Science.gov (United States)

    2003-11-25

    22350-3605 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/ MONITORING AGENCY NAME(S) AND ADDRESS(ES) 10. SPONSOR/MONITOR’S ACRONYM(S) 11...were not monitored sufficiently to determine a precise time for acceptable stripping for each panel. 61 Figure 32 -- Chemical Strippability...COATINGS ~~ .a a two CCll’llP008nt cam~ toclC08l The componen\\5 when properly mi.-d and re<!uced will dllonlzed warer may be.,..~ applied lo ~ ptepanld

  16. GC-MS of Volatile Chemical Constituents of Liquidamobar orientalis%苏合香挥发性化学成分的GC-MS研究

    Institute of Scientific and Technical Information of China (English)

    王世宇; 彭颖; 夏厚林; 周颖; 王建; 曾南

    2012-01-01

    目的:研究苏合香的挥发性化学成分.方法:通过固相微萃取技术提取苏合香的挥发性成分,采用气相色谱-质谱联用技术进行分析鉴定.结果:共鉴定出苏合香28种成分,占总色谱峰面积的90.72%,其中α-蒎烯(15.97%)、莰烯(13.28%)和β-蒎烯(12.82%)的含量较高.结论:本方法简便、高效,可为芳香辛味含挥发性成分药物的成分研究提供参考.%OBJECTIVE: To investigate the volatile chemical constituents of Liquidamobar orientalis. METHODS: HS-SPME was used to extract the volatile chemical constituents and GC-MS was used to analyze the volatile chemical constituents. RESULTS: 28 compounds were identified, which accounts for 90.72% of the total GC peak area, of which the amounts of the volatile chemical constituents a-pinene( 15.97%),camphene( 13.28%) and ^-pinene (12.82%) had taken a larger part. CONCLUSION: The method employed in the study is convenient and efficient, and the study can serve as a reference to researches on aromatic and pungent Pharmaceuticals with volatile constituents.

  17. Chemical composition of the volatile extract and antioxidant activities of the volatile and nonvolatile extracts of Egyptian corn silk (Zea mays L.).

    Science.gov (United States)

    El-Ghorab, Ahmed; El-Massry, Khaled F; Shibamoto, Takayuki

    2007-10-31

    A total of 36 compounds, which comprised 99.4% of the extract, were identified by gas chromatography and mass spectrometry (GC-MS) in the volatile dichloromethane extract obtained from Egyptian corn silk. The main constituents of the volatile extract were cis-alpha-terpineol (24.22%), 6,11-oxidoacor-4-ene (18.06%), citronellol (16.18%), trans-pinocamphone (5.86%), eugenol (4.37%), neo-iso-3-thujanol (2.59%), and cis-sabinene hydrate (2.28%). Dried Egyptian corn silk was also directly extracted with petroleum ether, ethanol, and water. All extracts from solvent extraction and the volatile extract described above exhibited clear antioxidant activities at levels of 50-400 microg/mL in the 2,2-diphenyl-1-picrylhydrazyl (DPPH)/linoleic acid assay. The ethanol extract inhibited DPPH activity by 84% at a level of 400 microg/mL. All samples tested via the beta-carotene bleaching assay also exhibited satisfactory antioxidant activity with clear dose responses. This study indicates that corn silk could be used to produce novel natural antioxidants as well as a flavoring agent in various food products.

  18. ALDEHYDE AND OTHER VOLATILE ORGANIC CHEMICAL EMISSIONS IN FOUR FEMA TEMPORARY HOUSING UNITS ? FINAL REPORT

    Energy Technology Data Exchange (ETDEWEB)

    Salazar, Olivia; Maddalena, Randy L.; Russell, Marion; Sullivan, Douglas P.; Apte, Michael G.

    2008-05-04

    Four unoccupied FEMA temporary housing units (THUs) were studied to assess their indoor emissions of volatile organic compounds including formaldehyde. Measurement of whole-THU VOC and aldehyde emission factors (mu g h-1 per m2 of floor area) for each of the four THUs were made at FEMA's Purvis MS staging yard using a mass balance approach. Measurements were made in the morning, and again in the afternoon in each THU. Steady-state indoor formaldehyde concentrations ranged from 378 mu g m-3 (0.31ppm) to 632 mu g m-3 (0.52 ppm) in the AM, and from 433 mu g m-3 (0.35 ppm) to 926 mu g m-3 (0.78 ppm) in the PM. THU air exchange rates ranged from 0.15 h-1 to 0.39 h-1. A total of 45 small (approximately 0.025 m2) samples of surface material, 16 types, were collected directly from the four THUs and shipped to Lawrence Berkeley Laboratory. The material samples were analyzed for VOC and aldehyde emissions in small stainless steel chambers using a standard, accurate mass balance method. Quantification of VOCs was done via gas chromatography -- mass spectrometry and low molecular weight aldehydes via high performance liquid chromatography. Material specific emission factors (mu g h-1 per m2 of material) were quantified. Approximately 80 unique VOCs were tentatively identified in the THU field samples, of which forty-five were quantified either because of their toxicological significance or because their concentrations were high. Whole-trailer and material specific emission factors were calculated for 33 compounds. The THU emission factors and those from their component materials were compared against those measured from other types of housing and the materials used in their construction. Whole THU emission factors for most VOCs were typically similar to those from comparative housing. The three exceptions were exceptionally large emissions of formaldehyde and TMPD-DIB (a common plasticizer in vinyl products), and somewhat elevated for phenol. Of these three compounds

  19. Chemical transport model simulations of organic aerosol in southern California: model evaluation and gasoline and diesel source contributions

    Science.gov (United States)

    Jathar, Shantanu H.; Woody, Matthew; Pye, Havala O. T.; Baker, Kirk R.; Robinson, Allen L.

    2017-03-01

    Gasoline- and diesel-fueled engines are ubiquitous sources of air pollution in urban environments. They emit both primary particulate matter and precursor gases that react to form secondary particulate matter in the atmosphere. In this work, we updated the organic aerosol module and organic emissions inventory of a three-dimensional chemical transport model, the Community Multiscale Air Quality Model (CMAQ), using recent, experimentally derived inputs and parameterizations for mobile sources. The updated model included a revised volatile organic compound (VOC) speciation for mobile sources and secondary organic aerosol (SOA) formation from unspeciated intermediate volatility organic compounds (IVOCs). The updated model was used to simulate air quality in southern California during May and June 2010, when the California Research at the Nexus of Air Quality and Climate Change (CalNex) study was conducted. Compared to the Traditional version of CMAQ, which is commonly used for regulatory applications, the updated model did not significantly alter the predicted organic aerosol (OA) mass concentrations but did substantially improve predictions of OA sources and composition (e.g., POA-SOA split), as well as ambient IVOC concentrations. The updated model, despite substantial differences in emissions and chemistry, performed similar to a recently released research version of CMAQ (Woody et al., 2016) that did not include the updated VOC and IVOC emissions and SOA data. Mobile sources were predicted to contribute 30-40 % of the OA in southern California (half of which was SOA), making mobile sources the single largest source contributor to OA in southern California. The remainder of the OA was attributed to non-mobile anthropogenic sources (e.g., cooking, biomass burning) with biogenic sources contributing to less than 5 % to the total OA. Gasoline sources were predicted to contribute about 13 times more OA than diesel sources; this difference was driven by differences in

  20. Combined physical and chemical nonequilibrium transport model: Analytical solution, moments, and application to colloids

    Science.gov (United States)

    The transport of solutes and colloids in porous media is influenced by a variety of physical and chemical nonequilibrium processes. A combined physical–chemical nonequilibrium (PCNE) model was therefore used to describe general mass transport. The model partitions the pore space into “mobile” and “i...

  1. Factors associated with sources, transport, and fate of volatile organic compounds and their mixtures in aquifers of the United States

    Science.gov (United States)

    Squillace, P.J.; Moran, M.J.

    2007-01-01

    Factors associated with sources, transport, and fate of volatile organic compounds (VOCs) in groundwater from aquifers throughout the United States were evaluated using statistical methods. Samples were collected from 1631 wells throughout the conterminous United States between 1996 and 2002 as part of the National Water-Quality Assessment (NAWQA) Program of the U.S. Geological Survey. Water samples from wells completed in aquifers used to supply drinking water were analyzed for more than 50 VOCs. Wells were primarily rural domestic water supplies (1184), followed by public water supplies (216); the remaining wells (231) supplied a variety of uses. The median well depth was 50 meters. Age-date information shows that about 60% of the samples had a fraction of water recharged after 1953. Chloroform, toluene, 1,2,4-trimethylbenzene, and perchloroethene were some of the frequently detected VOCs. Concentrations generally were less than 1 ??g/L. Source factors include, in order of importance, general land-use activity, septic/sewer density, and sites where large concentrations of VOCs are potentially released, such as leaking underground storage tanks. About 10% of all samples had VOC mixtures that were associated with concentrated sources; 20% were associated with dispersed sources. Important transport factors included well/screen depth, precipitation/groundwater recharge, air temperature, and various soil characteristics. Dissolved oxygen was strongly associated with VOCs and represents the fate of many VOCs in groundwater. Well type (domestic or public water supply) was also an important explanatory factor. Results of multiple analyses show the importance of (1) accounting for both dispersed and concentrated sources of VOCs, (2) measuring dissolved oxygen when sampling wells to help explain the fate of VOCs, and (3) limiting the type of wells sampled in monitoring networks to avoid unnecessary variance in the data, or controlling for this variance during data analysis.

  2. Chemical Composition and Antimicrobial Activity of the Volatile Oil of Salvia santolinifolia Boiss. From Southeast of Iran

    Directory of Open Access Journals (Sweden)

    Mir Babak Bahadori, Hassan Valizadeh , Mahdi Moridi Farimani

    2016-03-01

    Full Text Available Background: Salvia santolinifolia is a medicinal plant, traditionally used for the treatment of inflammation, hypercholesterolemia, hemorrhoids and diarrhea. Discovery of new natural antimicrobial agents is necessary because of microorganism’s resistance to common antibiotics. Methods: Essential oil of S. santolinifolia was analyzed by GC-FID and GC-MS. Antibacterial, antifungal and general toxic activities of the essential oil were also evaluated. Results: Chemical analysis of the oil revealed that α-pinene (49.3%, β-eudesmol (20.0%, camphene (7.8% and limonene (7.7% are the major components of the essential oil of S. santolinifolia. The inhibition zones ranged from 11.5 to 23.8 mm. Minimum inhibitory concentrations of the oil obtained from 200 to 800 µg/ml against several microbial strains. Conclusion: Our results showed that the volatile oil of S. santolinifolia could be considered as a rich source of natural agents for several uses as antibiotics against human pathogenic microbes.

  3. Chemical Composition of Volatiles; Antimicrobial, Antioxidant and Cholinesterase Inhibitory Activity of Chaerophyllum aromaticum L. (Apiaceae) Essential Oils and Extracts.

    Science.gov (United States)

    Petrović, Goran M; Stamenković, Jelena G; Kostevski, Ivana R; Stojanović, Gordana S; Mitić, Violeta D; Zlatković, Bojan K

    2017-05-01

    The present study reports the chemical composition of the headspace volatiles (HS) and essential oils obtained from fresh Chaerophyllum aromaticum root and aerial parts in full vegetative phase, as well as biological activities of their essential oils and MeOH extracts. In HS samples, the most dominant components were monoterpene hydrocarbons. On the other hand, the essential oils consisted mainly of sesquiterpenoids, representing 73.4% of the root and 63.4% of the aerial parts essential oil. The results of antibacterial assay showed that the aerial parts essential oil and MeOH extract have no antibacterial activity, while the root essential oil and extract showed some activity. Both of the tested essential oils exhibited anticholinesterase activity (47.65% and 50.88%, respectively); MeOH extract of the root showed only 8.40% inhibition, while aerial part extract acted as an activator of cholinesterase. Regarding the antioxidant activity, extracts were found to be more effective than the essential oils. © 2017 Wiley-VHCA AG, Zurich, Switzerland.

  4. XPS study and physico-chemical properties of nitrogen-enriched microporous activated carbon from high volatile bituminous coal

    Energy Technology Data Exchange (ETDEWEB)

    Robert Pietrzak [Adam Mickiewicz University, Poznan (Poland). Laboratory of Coal Chemistry and Technology

    2009-10-15

    N-enriched microporous active carbons of different physico-chemical parameters have been obtained from high volatile bituminous coal subjected to the processes of ammoxidation, carbonisation and activation in different sequences. Ammoxidation was performed by a mixture of ammonia and air at the ratio 1:3 (flow ratio 250 ml/min:750 ml/min) at 350{sup o}C, at each stage of production i.e. that of precursor, carbonisate and active carbon. Ammoxidation performed at the stage of demineralised coal or carbonisate has been shown to lead to a significant nitrogen enrichment and to have beneficial effect on the porous structure of the carbon during activation, allowing obtaining samples of the surface area of 2600-2800 m{sup 2}/g and pore volume 1.29-1.60 cm{sup 3}/g to be obtained with the yield of about 50%. The amount of nitrogen introduced into the carbon structure was found to depend on the sequence of the processes applied. The greatest amount of nitrogen was introduced for the processes in the sequence carbonisation {yields} activation {yields} ammoxidation. The introduction of nitrogen at the stage of active carbon leads to a reduction in the surface area and lowering of its sorption capacity. From the XPS study, ammoxidation introduces nitrogen mainly in the form of imines, amines, amides, N-5 and N-6, irrespective of the processing stage at which it is applied. 40 refs., 2 figs., 5 tabs.

  5. Photo-chemical transport modelling of tropospheric ozone: A review

    Science.gov (United States)

    Sharma, Sumit; Sharma, Prateek; Khare, Mukesh

    2017-06-01

    Ground level ozone (GLO), a secondary pollutant having adverse impact on human health, ecology, and agricultural productivity, apart from being a major contributor to global warming, has been a subject matter of several studies. In order to identify appropriate strategies to control GLO levels, accurate assessment and prediction is essential, for which elaborate simulation and modelling is required. Several studies have been undertaken in the past to simulate GLO levels at different scales and for various applications. It is important to evaluate these studies, widely spread over in literature. This paper aims to critically review various studies that have been undertaken, especially in the past 15 years (2000-15) to model GLO. The review has been done of the studies that range over different spatial scales - urban to regional and continental to global. It also includes a review of performance evaluation and sensitivity analysis of photo-chemical transport models in order to assess the extent of application of these models and their predictive capability. The review indicates following major findings: (a) models tend to over-estimate the night-time GLO concentrations due to limited titration of GLO with NO within the model; (b) dominance of contribution from far-off regional sources to average ozone concentration in the urban region and higher contribution of local sources during days of high ozone episodes; requiring strategies for controlling precursor emissions at both regional and local scales; (c) greater influence of NOx over VOC in export of ozone from urban regions due to shifting of urban plumes from VOC-sensitive regime to NOx-sensitive as they move out from city centres to neighbouring rural regions; (d) models with finer resolution inputs perform better to a certain extent, however, further improvement in resolutions (beyond 10 km) did not show improvement always; (e) future projections show an increase in GLO concentrations mainly due to rise in

  6. Chemical mass balance of 300 °C non-volatile particles at the tropospheric research site Melpitz, Germany

    Science.gov (United States)

    Poulain, L.; Birmili, W.; Canonaco, F.; Crippa, M.; Wu, Z. J.; Nordmann, S.; Spindler, G.; Prévôt, A. S. H.; Wiedensohler, A.; Herrmann, H.

    2014-09-01

    In the fine-particle mode (aerodynamic diameter MAAP), and an aerosol mass spectrometer (AMS). The data were collected during two atmospheric field experiments in May-June 2008 as well as February-March 2009. As a basic result, we detected average non-volatile particle-volume fractions of 11 ± 3% (2008) and 17 ± 8% (2009). In both periods, BC was in close linear correlation with the non-volatile fraction, but not sufficient to quantitatively explain the non-volatile particle mass concentration. Based on the assumption that BC is not altered by the heating process, the non-volatile particle mass fraction could be explained by the sum of black carbon (47% in summer, 59% in winter) and a non-volatile organic contribution estimated as part of the low-volatility oxygenated organic aerosol (LV-OOA) (53% in summer, 41% in winter); the latter was identified from AMS data by factor analysis. Our results suggest that LV-OOA was more volatile in summer (May-June 2008) than in winter (February-March 2009) which was linked to a difference in oxidation levels (lower in summer). Although carbonaceous compounds dominated the sub-μm non-volatile particle mass fraction most of the time, a cross-sensitivity to partially volatile aerosol particles of maritime origin could be seen. These marine particles could be distinguished, however from the carbonaceous particles by a characteristic particle volume-size distribution. The paper discusses the uncertainty of the volatility measurements and outlines the possible merits of volatility analysis as part of continuous atmospheric aerosol measurements.

  7. The Chemical Compositions of the Volatile Oils of Garlic (Allium sativum and Wild Garlic (Allium vineale

    Directory of Open Access Journals (Sweden)

    Prabodh Satyal

    2017-08-01

    Full Text Available Garlic, Allium sativum, is broadly used around the world for its numerous culinary and medicinal uses. Wild garlic, Allium vineale, has been used as a substitute for garlic, both in food as well as in herbal medicine. The present study investigated the chemical compositions of A. sativum and A. vineale essential oils. The essential oils from the bulbs of A. sativum, cultivated in Spain, were obtained by three different methods: laboratory hydrodistillation, industrial hydrodistillation, and industrial steam distillation. The essential oils of wild-growing A. vineale from north Alabama were obtained by hydrodistillation. The resulting essential oils were analyzed by gas chromatography-flame ionization detection (GC-FID and gas chromatography-mass spectrometry (GC-MS. Both A. sativum and A. vineale oils were dominated by allyl polysulfides. There were minor quantitative differences between the A. sativum oils owing to the distillation methods employed, as well as differences from previously reported garlic oils from other geographical locations. Allium vineale oil showed a qualitative similarity to Allium ursinum essential oil. The compositions of garlic and wild garlic are consistent with their use as flavoring agents in foods as well as their uses as herbal medicines. However, quantitative differences are likely to affect the flavor and bioactivity profiles of these Allium species.

  8. Reconnaissance of Volatile Synthetic Organic Chemicals at Public Water Supply Wells Throughout Puerto Rico, November 1984-May 1985

    Science.gov (United States)

    Guzman-Rios, Senen; Garcia, Rene; Aviles, Ada

    1987-01-01

    INTRODUCTION Ground water is the principal source of drinking water for about 850,000 people in Puerto Rico (National Water Summary, 1985). Ground-water withdrawals for public supply, agricultural, and industrial water uses in Puerto Rico are about 250 million gallons per day (Mgal/d) (Torres-Sierra and Aviles, 1985). The development of the most accessible surface water supplies will result in an increasing demand for ground water. Recent investigations conducted by the U. S. Geological Survey, WRD (USGS) have shown the presence of toxic synthetic organic chemicals in ground water throughout Puerto Rico (Gomez-Gomez and Guzman-Rios, 1982). Volatile synthetic organic chemicals (VOC's) have been detected in water from public water supply wells in concentrations ranging from 1 to 500 micrograms per liter (Guzman-Rios and Quinones-Marquez, 1984 and Guzman-Rios and Quinones-Marquez, 1985). As result of these findings, pumpage was discontinued at 6 wells operated by the Puerto Rico Aqueduct and Sewer Authority (PRASA), the Commonwealth of Puerto Rico agency responsible for public-water supply. Monitoring of 10 additional wells in the vicinity of those wells is being conducted by the USGS in cooperation with PRASA. In 1985, the USGS began a comprehensive islandwide study of VOC's in drinking water. The study was conducted in cooperation with the Puerto Rico Department of Health (PRDOH) and PRASA. Samples were collected from 243 public-water supply wells operated by PRASA (flgure 1). The authors wish to acknowledge the support, assistance and cooperation of the PRASA staff throughout Puerto Rico in the sample collection effort. The authors are especially grateful to Engineer Carlos Garcia-Troche from the PRASA main office in San Juan.

  9. The chemical volatiles (semiochemicals) produced by neo tropical stink bugs (Hemiptera: Pentatomidae)

    Energy Technology Data Exchange (ETDEWEB)

    Moraes, Maria C.B.; Pareja, Martin; Laumann, Raul A.; Borges, Miguel [EMBRAPA Recursos Geneticos e Biotecnologia, Brasilia, DF (Brazil). Nucleo Tematico Controle Biologico

    2008-09-15

    In recent years the growing concern about environmental changes and how we are using the natural resources have triggered a search for natural products as alternatives to synthetic pesticides. The stink bugs produce a wide variety of chemical compounds (semiochemicals) that show potential to manage these insects. The stink bugs Chinavia impicticornis (Stal), C. ubica (Rolston), Dichelops melacanthus (Dallas), Euschistus heros (F.), Piezodorus guildinii (Westwood), Thyanta perditor (Westwood) and Tibraca limbativentris (Stal) had their blends of defensive compounds evaluated both qualitative and quantitatively. The main compounds identified on the glands of Brazilian stink bugs are: 2-alkenals, mainly the E isomer; saturated aliphatic hydrocarbons; and 4 oxo-(E)-2-alkenals. The first sex attractant determined from a stink bug was obtained from Nezara viridula L., and consists on a mix of two isomers cis - and trans bisabolene-epoxides. Later the soybean stink bug E. heros was also studied and its sex attractant was identified as three esters methyl: 2,6,10-trimethyl decanoate, methyl 2,6,10-trimethyl dodecanoate, and methyl E2, Z4-decadienoate. Recently, three new Brazilian sting bugs were studied and had their sex attractant elucidated. Males of T. perditor produce the ester, methyl 2E, 4Z, 6Z-decatrienoate. Whereas, the stink bug, P. guildinii has as sexual pheromone, the sesquiterpene beta-sesqui phellandrene, and the stink bug T. limbativentris produces as sex attractant the zingiberenol. In this review we discuss the advances obtained on the behaviour and identification of sex and defensive compound of stink bugs from Brazilian crops and the application of this knowledge to manage the stink bugs. (author)

  10. Sensitive monitoring of volatile chemical warfare agents in air by atmospheric pressure chemical ionization mass spectrometry with counter-flow introduction.

    Science.gov (United States)

    Seto, Yasuo; Kanamori-Kataoka, Mieko; Tsuge, Koichiro; Ohsawa, Isaac; Iura, Kazumitsu; Itoi, Teruo; Sekiguchi, Hiroyuki; Matsushita, Koji; Yamashiro, Shigeharu; Sano, Yasuhiro; Sekiguchi, Hiroshi; Maruko, Hisashi; Takayama, Yasuo; Sekioka, Ryoji; Okumura, Akihiko; Takada, Yasuaki; Nagano, Hisashi; Waki, Izumi; Ezawa, Naoya; Tanimoto, Hiroyuki; Honjo, Shigeru; Fukano, Masumi; Okada, Hidehiro

    2013-03-05

    A new method for sensitively and selectively detecting chemical warfare agents (CWAs) in air was developed using counter-flow introduction atmospheric pressure chemical ionization mass spectrometry (MS). Four volatile and highly toxic CWAs were examined, including the nerve gases sarin and tabun, and the blister agents mustard gas (HD) and Lewisite 1 (L1). Soft ionization was performed using corona discharge to form reactant ions, and the ions were sent in the direction opposite to the airflow by an electric field to eliminate the interfering neutral molecules such as ozone and nitrogen oxide. This resulted in efficient ionization of the target CWAs, especially in the negative ionization mode. Quadrupole MS (QMS) and ion trap tandem MS (ITMS) instruments were developed and investigated, which were movable on the building floor. For sarin, tabun, and HD, the protonated molecular ions and their fragment ions were observed in the positive ion mode. For L1, the chloride adduct ions of L1 hydrolysis products were observed in negative ion mode. The limit of detection (LOD) values in real-time or for a 1 s measurement monitoring the characteristic ions were between 1 and 8 μg/m(3) in QMS instrument. Collision-induced fragmentation patterns for the CWAs were observed in an ITMS instrument, and optimized combinations of the parent and daughter ion pairs were selected to achieve real-time detection with LOD values of around 1 μg/m(3). This is a first demonstration of sensitive and specific real-time detection of both positively and negatively ionizable CWAs by MS instruments used for field monitoring.

  11. Characterizing the chemical evolution of air masses via multi-platform measurements of volatile organic compounds (VOCs) during CalNEX: Composition, OH reactivity, and potential SOA formation

    Science.gov (United States)

    Gilman, J. B.; Kuster, W. C.; Bon, D.; Warneke, C.; Lerner, B. M.; Williams, E. J.; Holloway, J. S.; Pollack, I. B.; Ryerson, T. B.; Atlas, E. L.; Blake, D. R.; Herndon, S. C.; Zahniser, M. S.; Vlasenko, A. L.; Li, S.; Alvarez, S. L.; Rappenglueck, B.; Flynn, J. H.; Grossberg, N.; Lefer, B. L.; De Gouw, J. A.

    2011-12-01

    Volatile organic compounds (VOCs) are critical components in the photochemical production of ozone (O3) and secondary organic aerosol (SOA). During the CalNex 2010 field campaign, an extensive set of VOCs were measured at the Pasadena ground site, and aboard the NOAA WP-3D aircraft and the WHOI Research Vessel Atlantis. The measurements from each platform provide a unique perspective into the emissions, transport, and atmospheric processing of VOCs within the South Coast Air Basin (SoCAB). The observed enhancement ratios of the hydrocarbons measured on all three platforms are in good agreement and are generally well correlated with carbon monoxide (CO), indicating the prevalence of on-road VOC emission sources throughout the SoCAB. Offshore measurements aboard the ship and aircraft are used to characterize the air mass composition as a function of the land/sea-breeze effect. VOC ratios and other trace gases are used to identify air masses containing relatively fresh emissions that were often associated with offshore flow and re-circulated continental air associated with onshore flow conditions. With the prevailing southwesterly airflow pattern in the LAB throughout the daytime, the Pasadena ground site effectively functions as a receptor site and is used to characterize primary VOC emissions from downtown Los Angeles and to identify the corresponding secondary oxidation products. The chemical evolution of air masses as a function of the time of day is investigated in order to determine the relative impacts of primary emissions vs. secondary VOC products on OH reactivity and potential SOA formation. The reactivity of VOCs with the hydroxyl radical (OH) at the Pasadena site was dominated by the light hydrocarbons, isoprene, and oxygenated VOCs including aldehydes (secondary products) and alcohols (primary anthropogenic emissions). Toluene and benzaldehyde, both of which are associated with primary anthropogenic emissions, are the predominant VOC precursors to the

  12. A new European plant-specific emission inventory of biogenic volatile organic compounds for use in atmospheric transport models

    Directory of Open Access Journals (Sweden)

    M. Karl

    2009-06-01

    Full Text Available We present a new European plant-specific emission inventory for isoprene, monoterpenes, sesquiterpenes and oxygenated VOC (OVOC, on a spatial resolution of 0.089×0.089 degrees, for implementation in atmospheric transport models. The inventory incorporates more accurate data on foliar biomass densities from several litterfall databases that became available in the last years for the main tree species in Europe. A bioclimatic correction factor was introduced to correct the foliar biomass densities of trees and crops for the different plant growth conditions that can be found in Pan-Europe. Long-term seasonal variability of agriculture and forest emissions was taken into account by implementing a new growing season concept. The 2004–2005 averaged annual total biogenic volatile organic compound (BVOC emissions for the Pan-European domain are estimated to be about 12 Tg with a large contribution from the OVOC class of about 4.5 Tg and from monoterpenes of about 4 Tg. Annual isoprene emissions are found to be about 3.5 Tg, insensitive to the chosen emission algorithm. Emissions of OVOC were found to originate to a large extent from agriculture. Further experiments on crop emissions should be carried out to check the validity of the applied standard emission factors. The new inventory aims at a fully transparent and verifiable aggregation of detailed land use information and at the inclusion of plant-specific emission data. Though plant-specific land use data is available with relatively high accuracy, a lack of experimental biomass densities and emission data on terpenes, sesquiterpenes and oxygenated VOC, in particular for agricultural plants, currently limits the setup of a highly accurate plant-specific emission inventory.

  13. Volatile and non-volatile chemical constituents of Cochlospermum vitifolium (Willdenow) Sprengel; Constituintes quimicos volateis e nao-volateis de Cochlospermum vitifolium (Willdenow) Sprengel

    Energy Technology Data Exchange (ETDEWEB)

    Almeida, Sheyla Cristiane Xenofonte de; Lemos, Telma Leda Gomes de; Silveira, Edilberto Rocha; Pessoa, Otilia Deusdenia Loiola [Ceara Univ., Fortaleza, CE (Brazil). Dept. de Quimica Organica e Inorganica]. E-mail: opessoa@ufc.br

    2005-02-01

    The essential oils from leaves, root bark and root wood of Cochlospermum vitifolium were investigated for the first time. The oils were obtained by hydrodistillation and analyzed by GC/MS. The main volatile constituents were {beta}-caryophyllene (8.2 - 46.5%), {beta}-bisabolene (11.5 - 29.3%), {gamma}-muurolene (28.4%), {alpha}-humulene (26.0%), 1-hydroxy-3-hexadecanone (16.2 - 19.5%) and {beta}-pinene (10.6%). Phytochemical analysis of the root bark and root wood extracts yielded excelsin, pinoresinol, narigenin, aromadendrin, galic acid and a triacylbenzene, along with {beta}-sitosterol and stigmasterol and their D-glucosides. The structures of all compounds were determined by analyses of the spectroscopic data (NMR and MS), and comparison with the literature. (author)

  14. Simultaneous determination of volatile and non-volatile nitrosamines in processed meat products by liquid chromatography tandem mass spectrometry using atmospheric pressure chemical ionisation and electrospray ionisation.

    Science.gov (United States)

    Herrmann, S S; Duedahl-Olesen, L; Granby, K

    2014-02-21

    A sensitive, selective and generic method has been developed for the simultaneous determination of the contents (μgkg(-1) range) of both volatile nitrosamines (VNA) and non-volatile nitrosamines (NVNA) in processed meat products. The extraction procedure only requires basic laboratory equipment and a small volume of organic solvent. Separation and quantification were performed by the developed LC-(APCI/ESI)MS/MS method. The method was validated using spiked samples of three different processed meat products. Satisfactory recoveries (50-130%) and precisions (2-23%) were obtained for eight VNA and six NVNAs with LODs generally between 0.2 and 1μgkg(-1), though for a few analyte/matrix combinations higher LODs were obtained (3 to 18μgkg(-1)). The validation results show that results obtained for one meat product is not always valid for other meat products. We were not able to obtain satisfactory results for N-nitrosohydroxyproline (NHPRO), N-nitrosodibenzylamine (NDBzA) and N-nitrosodiphenylamine (NDPhA). Application of the APCI interface improved the sensitivity of the method, because of less matrix interference, and gave the method a wider scope, as some NAs were ionisable only by APCI. However, it was only possible to ionize N-nitroso-thiazolidine-4-carboxylic acid (NTCA) and N-nitroso-2-methyl-thiazolidine-4-carboxylic acid (NMTCA) by ESI. The validated method was applied for the analysis of processed meat products and contents of N-nitrosodimethylamine (NDMA), N-nitrosopyrrolidine (NPYR), N-nitrosomethylaniline (NMA), N-nitrosoproline (NPRO), NTCA, and NMTCA were found in one or several nitrite cured meat products, whereas none were detected in non-nitrite cured bacon.

  15. Emissions of volatile organic compounds (VOCs) from concentrated animal feeding operations (CAFOs): chemical compositions and separation of sources

    Science.gov (United States)

    Yuan, Bin; Coggon, Matthew M.; Koss, Abigail R.; Warneke, Carsten; Eilerman, Scott; Peischl, Jeff; Aikin, Kenneth C.; Ryerson, Thomas B.; de Gouw, Joost A.

    2017-04-01

    Concentrated animal feeding operations (CAFOs) emit a large number of volatile organic compounds (VOCs) to the atmosphere. In this study, we conducted mobile laboratory measurements of VOCs, methane (CH4) and ammonia (NH3) downwind of dairy cattle, beef cattle, sheep and chicken CAFO facilities in northeastern Colorado using a hydronium ion time-of-flight chemical-ionization mass spectrometer (H3O+ ToF-CIMS), which can detect numerous VOCs. Regional measurements of CAFO emissions in northeastern Colorado were also performed using the NOAA WP-3D aircraft during the Shale Oil and Natural Gas Nexus (SONGNEX) campaign. Alcohols and carboxylic acids dominate VOC concentrations and the reactivity of the VOCs with hydroxyl (OH) radicals. Sulfur-containing and phenolic species provide the largest contributions to the odor activity values and the nitrate radical (NO3) reactivity of VOC emissions, respectively. VOC compositions determined from mobile laboratory and aircraft measurements generally agree well with each other. The high time-resolution mobile measurements allow for the separation of the sources of VOCs from different parts of the operations occurring within the facilities. We show that the emissions of ethanol are primarily associated with feed storage and handling. Based on mobile laboratory measurements, we apply a multivariate regression analysis using NH3 and ethanol as tracers to determine the relative importance of animal-related emissions (animal exhalation and waste) and feed-related emissions (feed storage and handling) for different VOC species. Feed storage and handling contribute significantly to emissions of alcohols, carbonyls, carboxylic acids and sulfur-containing species. Emissions of phenolic species and nitrogen-containing species are predominantly associated with animals and their waste.

  16. Seasonal Variation in the Chemical Composition and Antimicrobial Activity of Volatile Oils of Three Species of Leptospermum (Myrtaceae Grown in Brazil

    Directory of Open Access Journals (Sweden)

    Antonio Lelis Pinheiro

    2011-01-01

    Full Text Available This study investigates the seasonal variation of three species of Leptospermum (Myrtaceae grown in Brazil. The chemical composition of the volatile oils of L. flavescens and L. petersonii did not show any significant seasonal variation in the major components, while for Leptospermum madidum subsp. sativum the levels of major constituents of the volatile oils varied with the harvest season. Major fluctuations in the composition of L. madidum subsp. sativum oil included α-pinene (0–15.2%, β-pinene (0.3–18.5%, α-humulene (0.8–30%, 1,8-cineole (0.4–7.1% and E-caryophyllene (0.4–11.9%. Levels of β-pinene (0.3–5.6%, terpinen-4-ol (4.7–7.2% and nerolidol (55.1–67.6% fluctuated seasonally in the L. flavescens oil. In L. petersonii, changes were noted for geranial (29.8–32.8%, citronellal (26.5–33.9% and neral (22.7–23.5%. The activity of the volatile oils against the tested bacteria differed, depending on season the oils were obtained. In general, the volatile oils were more active against Gram-positive bacteria.

  17. Secondary organic aerosol in the global aerosol – chemical transport model Oslo CTM2

    Directory of Open Access Journals (Sweden)

    I. S. A. Isaksen

    2007-11-01

    Full Text Available The global chemical transport model Oslo CTM2 has been extended to include the formation, transport and deposition of secondary organic aerosol (SOA. Precursor hydrocarbons which are oxidised to form condensible species include both biogenic species such as terpenes and isoprene, as well as species emitted predominantly by anthropogenic activities (toluene, m-xylene, methylbenzene and other aromatics. A model simulation for 2004 gives an annual global SOA production of approximately 55 Tg. Of this total, 2.5 Tg is found to consist of the oxidation products of anthropogenically emitted hydrocarbons, and about 15 Tg is formed by the oxidation products of isoprene. The global production of SOA is increased to about 69 Tg yr−1 by allowing semi-volatile species to partition to ammonium sulphate aerosol. This brings modelled organic aerosol values closer to those observed, however observations in Europe remain significantly underestimated. Allowing SOA to partition into ammonium sulphate aerosol increases the contribution of anthropogenic SOA from about 4.5% to 9.4% of the total production. Total modelled organic aerosol (OA values are found to represent a lower fraction of the measured values in winter (when primary organic aerosol (POA is the dominant OA component than in summer, which may be an indication that estimates of POA emissions are too low. Additionally, for measurement stations where the summer OA values are higher than in winter, the model generally underestimates the increase in summertime OA. In order to correctly model the observed increase in OA in summer, additional SOA sources or formation mechanisms may be necessary. The importance of NO3 as an oxidant of SOA precursors is found to vary regionally, causing up to 50%–60% of the total amount of SOA near the surface in polluted regions and less than 25% in more remote areas, if the yield of condensible oxidation products for β-pinene is used for NO3 oxidation of all terpenes

  18. GEM/POPs: a global 3-D dynamic model for semi-volatile persistent organic pollutants – Part 2: Global transports and budgets of PCBs

    Directory of Open Access Journals (Sweden)

    L. A. Barrie

    2007-03-01

    Full Text Available Global transports and budgets of three PCBs were investigated with a 3-D dynamic model for semi-volatile persistent organic pollutants – GEM/POPs. Dominant pathways were identified for PCB transports in the atmosphere with a peak transport flux below 8 km and 14 km for gaseous and particulate PCB28, 4 km and 6 km for gaseous and particulate PCB180. The inter-continental transports of PCBs in the Northern Hemisphere (NH are dominated in the zonal direction with their route changes seasonally regulated by the variation of westerly jet. The transport pathways from Europe and North Atlantic to the Arctic contributed the most PCBs over there. Inter-hemispheric transports of PCBs originated from the regions of Europe, Asia and North America in three different flow-paths, accompanying with easterly jet, Asian monsoon winds and trade winds. PCBs from the Southern Hemisphere (SH could export into the NH. According to the PCB emissions of year 2000, Europe, North America and Asia are the three largest sources of the three PCBs, contributing to the global background concentrations in the atmosphere and soil and water. Globally, PCB28 in soil and water has become a comparable source to the anthropogenic emissions while heavier PCBs such as PCB153 and 180 are still transporting into soil and water. It is found that lighter PCBs have more long range transport potentials than their heavier counter-parts in the atmosphere.

  19. Three-Dimensional Subsurface Flow, Fate and Transport of Microbes and Chemicals (3DFATMIC) Model

    Science.gov (United States)

    This model simulates subsurface flow, fate and transport of contaminants that are undergoing chemical or biological transformations. The model is applicable to transient conditions in both saturated and unsaturated zones.

  20. Volatile behavior and trace metal transport in the magmatic-geothermal system at Pūtauaki (Mt. Edgecumbe), New Zealand

    Science.gov (United States)

    Norling, B.; Rowe, M. C.; Chambefort, I.; Tepley, F. J.; Morrow, S.

    2016-05-01

    The present-day hydrothermal system beneath the Kawerau Geothermal Field, in the Taupo Volcanic Zone, New Zealand, is likely heated from the Pūtauaki (Mt. Edgecumbe) magma system. The aim of this work, as an analog for present day processes, is to identify whether or not earlier erupted Pūtauaki magmas show evidence for volatile exsolution. This may have led to the transfer of volatile components from the magmatic to hydrothermal systems. To accomplish this, minerals and melt inclusions from volcanic products were analyzed for abundances of volatile and ore-forming elements (S, Cl, Li, Cu, Sn, Mo, W, Sb, As, and Tl). The variations in abundance of these elements were used to assess magma evolution and volatile exsolution or fluxing in the magma system. Melt inclusions suggest the evolution of Pūtauaki andesite-dacite magmas is predominantly driven by crystallization processes resulting in rhyodacite-rhyolite glass compositions (although textural and geochemical evidence still indicate a role for magma mixing). Measured mineral-melt partition coefficients for trace metals of interest indicates that, with the exception of Tl in biotite, analyzed metals are all incompatible in Pūtauaki crystallization products. Excluding Li and Cu, other volatile and ore metals recorded in melt inclusions behave incompatibly, with concentrations increasing during evolution from rhyodacitic to rhyolitic melt compositions. Li and Cu appear to have increased mobility likely resulting from diffusive exchange post-crystallization, and may be related to late volatile fluxing. Although S and Cl concentrations decrease with melt evolution, no mineralogical evidence exists to indicate the exsolution and mobility of ore-forming metals from the magma at the time of crystallization. This observation cannot rule out the potential for post-crystallization volatile exsolution and ore-forming metal mobilization, which may only be recorded as diffusive re-equilibration of more rapidly diffusing

  1. An Inverse Analysis Approach to the Characterization of Chemical Transport in Paints

    Science.gov (United States)

    Willis, Matthew P.; Stevenson, Shawn M.; Pearl, Thomas P.; Mantooth, Brent A.

    2014-01-01

    The ability to directly characterize chemical transport and interactions that occur within a material (i.e., subsurface dynamics) is a vital component in understanding contaminant mass transport and the ability to decontaminate materials. If a material is contaminated, over time, the transport of highly toxic chemicals (such as chemical warfare agent species) out of the material can result in vapor exposure or transfer to the skin, which can result in percutaneous exposure to personnel who interact with the material. Due to the high toxicity of chemical warfare agents, the release of trace chemical quantities is of significant concern. Mapping subsurface concentration distribution and transport characteristics of absorbed agents enables exposure hazards to be assessed in untested conditions. Furthermore, these tools can be used to characterize subsurface reaction dynamics to ultimately design improved decontaminants or decontamination procedures. To achieve this goal, an inverse analysis mass transport modeling approach was developed that utilizes time-resolved mass spectroscopy measurements of vapor emission from contaminated paint coatings as the input parameter for calculation of subsurface concentration profiles. Details are provided on sample preparation, including contaminant and material handling, the application of mass spectrometry for the measurement of emitted contaminant vapor, and the implementation of inverse analysis using a physics-based diffusion model to determine transport properties of live chemical warfare agents including distilled mustard (HD) and the nerve agent VX. PMID:25226346

  2. A new productivity function and stability criterion in chemical vapor transport processes

    NARCIS (Netherlands)

    Klosse, K.

    1975-01-01

    The crystal growth rate in a chemical vapor transport process using a closed system is analyzed on the basis of a one-dimensional configuration. A simplified model of vapor transport enables one to obtain a set of equations yielding the rates of reaction without a complete evaluation of the partial

  3. Evaluation of the performance of four chemical transport models in predicting the aerosol chemical composition in Europe in 2005

    NARCIS (Netherlands)

    Prank, M.; Sofiev, M.; Tsyro, S.; Hendriks, C.; Semeena, V.; Francis, X.V.; Butler, T.; Gon, H.D. van der; Friedrich, R.; Hendricks, J.; Kong, X.; Lawrence, M.; Righi, M.; Samaras, Z.; Sausen, R.; Kukkonen, J.; Sokhi, R.

    2016-01-01

    Four regional chemistry transport models were applied to simulate the concentration and composition of particulate matter (PM) in Europe for 2005 with horizontal resolution 20 km. The modelled concentrations were compared with the measurements of PM chemical composition by the European Monitoring

  4. Physical and chemical properties of pollution aerosol particles transported from North America to Greenland as measured during the POLARCAT summer campaign

    Directory of Open Access Journals (Sweden)

    B. Quennehen

    2011-04-01

    Full Text Available Within the framework of the POLARCAT-France campaign, aerosol physical, chemical and optical properties over Greenland were measured onboard the French ATR-42 research aircraft. The Lagrangian particle dispersion model FLEXPART was used to determine air mass origins. The study focuses particularly on the characterization of air masses transported from the North American continent. Air masses that picked up emissions from Canadian and Alaskan boreal forest fires as well as from the cities on the American east coast were identified and selected for a detailed study. Measurements of CO concentrations, aerosol chemical composition, aerosol size distributions, aerosol volatile fractions and aerosol light absorption (mainly from black carbon are used in order to study the relationship between CO enhancement, ageing of the air masses, aerosol particle concentrations and size distributions. Aerosol size distributions are in good agreement with previous studies, even though, wet scavenging potentially occurred along the pathway between the emission sources and Greenland leading to lower concentrations in the aerosol accumulation mode. The measured aerosol size distributions show a significant enhancement of Aitken mode particles. It is demonstrated that the Aitken mode is largely composed of black carbon, while the accumulation mode is more dominated by organics, as deduced from aerosol mass spectrometric AMS and aerosol volatility measurements. Overall, during the campaign rather small amounts of black carbon from the North American continent were transported towards Greenland. An important finding given the potential climate impacts of black carbon in the Arctic.

  5. Survey of transportation of liquid bulk chemicals in the Baltic Sea

    Energy Technology Data Exchange (ETDEWEB)

    Posti, A.; Hakkinen, J.

    2012-07-01

    This study is made as a part of the Chembaltic (Risks of Maritime Transportation of Chemicals in Baltic Sea) project which gathers information on the chemicals transported in the Baltic Sea. The purpose of this study is to provide an overview of handling volumes of liquid bulk chemicals (including liquefied gases) in the Baltic Sea ports and to find out what the most transported liquid bulk chemicals in the Baltic Sea are. Oil and oil products are also viewed in this study but only in a general level. Oils and oil products may also include chemical-related substances (e.g. certain bio-fuels which belong to MARPOL annex II category) in some cargo statistics. Chemicals in packaged form are excluded from the study. Most of the facts about the transport volumes of chemicals presented in this study are based on secondary written sources of Scandinavian, Russian, Baltic and international origin. Furthermore, statistical sources, academic journals, periodicals, newspapers and in later years also different homepages on the Internet have been used as sources of information. Chemical handling volumes in Finnish ports were examined in more detail by using a nationwide vessel traffic system called PortNet. Many previous studies have shown that the Baltic Sea ports are annually handling more than 11 million tonnes of liquid chemicals transported in bulk. Based on this study, it appears that the number may be even higher. The liquid bulk chemicals account for approximately 4 % of the total amount of liquid bulk cargoes handled in the Baltic Sea ports. Most of the liquid bulk chemicals are handled in Finnish and Swedish ports and their proportion of all liquid chemicals handled in the Baltic Sea is altogether over 50 %. The most handled chemicals in the Baltic Sea ports are methanol, sodium hydroxide solution, ammonia, sulphuric and phosphoric acid, pentanes, aromatic free solvents, xylenes, methyl tert-butyl ether (MTBE) and ethanol and ethanol solutions. All of these chemicals

  6. Chemical Composition and Biological Activity of Volatile Extracts from Leaves and Fruits of Schinusterebinthifolius Raddi from Tunisia

    Directory of Open Access Journals (Sweden)

    Alessandra Piras

    2017-01-01

    Full Text Available Volatile oils composition from leaves and ripe fruits of pink pepper (Schinus terebinthifolius Raddi growing in Tunisia were investigated using GC-FID and GC-MS techniques. Volatile oil extraction was achieved by hydrodistillation (HD using a Clevenger apparatus and by supercritical fluid extraction (SFE using carbon dioxide. All plant organs, gave SFE extracts chiefly composed by a -pinene, a -phellandrene, b -phellandrene, germacrene D and bicyclogermacrene. In the case of the fruits, both extraction techniques gave volatile oils of similar composition; whereas the comparison between the HD and SFE leave oils revealed important differences in the content of a -pinene (6.1 % vs traces, a -phellandrene (22.7 % vs 0.8 % and b -phellandrene (14.6 % vs 1.2 %. All volatile samples were evaluated against yeasts and dermatophyte strains, being more active against Cryptococcus neoformans, particularly the volatile oil from the fruits, with MIC values of (0.32-0.64 mg/mL.Moreover, this oil revealed an inhibitory effect on germ tube formation in C. albicans at sub-inhibitory concentration. At the concentration of MIC/8 the inhibition of filamentation was more than 70 %.

  7. CONSISTENT USE OF THE KALMAN FILTER IN CHEMICAL TRANSPORT MODELS (CTMS) FOR DEDUCING EMISSIONS

    Science.gov (United States)

    Past research has shown that emissions can be deduced using observed concentrations of a chemical, a Chemical Transport Model (CTM), and the Kalman filter in an inverse modeling application. An expression was derived for the relationship between the "observable" (i.e., the con...

  8. Quantifying solute transport processes: are chemically "conservative" tracers electrically conservative?

    Science.gov (United States)

    Singha, Kamini; Li, Li; Day-Lewis, Frederick D.; Regberg, Aaron B.

    2012-01-01

    The concept of a nonreactive or conservative tracer, commonly invoked in investigations of solute transport, requires additional study in the context of electrical geophysical monitoring. Tracers that are commonly considered conservative may undergo reactive processes, such as ion exchange, thus changing the aqueous composition of the system. As a result, the measured electrical conductivity may reflect not only solute transport but also reactive processes. We have evaluated the impacts of ion exchange reactions, rate-limited mass transfer, and surface conduction on quantifying tracer mass, mean arrival time, and temporal variance in laboratory-scale column experiments. Numerical examples showed that (1) ion exchange can lead to resistivity-estimated tracer mass, velocity, and dispersivity that may be inaccurate; (2) mass transfer leads to an overestimate in the mobile tracer mass and an underestimate in velocity when using electrical methods; and (3) surface conductance does not notably affect estimated moments when high-concentration tracers are used, although this phenomenon may be important at low concentrations or in sediments with high and/or spatially variable cation-exchange capacity. In all cases, colocated groundwater concentration measurements are of high importance for interpreting geophysical data with respect to the controlling transport processes of interest.

  9. Evaluation of anticonvulsant activity of volatile oil extract of Nigella sativa seeds by chemically induced seizure model in albino rats

    Directory of Open Access Journals (Sweden)

    Asmatanzeem Bepari

    2016-08-01

    Conclusions: The N. sativa seeds showed anticonvulsant activity in pentylenetetrazole induced seizure model of epilepsy. This study showed that volatile oil of N. sativa seeds potentiated the effect of sodium valproate. [Int J Basic Clin Pharmacol 2016; 5(4.000: 1300-1307

  10. Effects of chemical bonding on heat transport across interfaces.

    Science.gov (United States)

    Losego, Mark D; Grady, Martha E; Sottos, Nancy R; Cahill, David G; Braun, Paul V

    2012-04-22

    Interfaces often dictate heat flow in micro- and nanostructured systems. However, despite the growing importance of thermal management in micro- and nanoscale devices, a unified understanding of the atomic-scale structural features contributing to interfacial heat transport does not exist. Herein, we experimentally demonstrate a link between interfacial bonding character and thermal conductance at the atomic level. Our experimental system consists of a gold film transfer-printed to a self-assembled monolayer (SAM) with systematically varied termination chemistries. Using a combination of ultrafast pump-probe techniques (time-domain thermoreflectance, TDTR, and picosecond acoustics) and laser spallation experiments, we independently measure and correlate changes in bonding strength and heat flow at the gold-SAM interface. For example, we experimentally demonstrate that varying the density of covalent bonds within this single bonding layer modulates both interfacial stiffness and interfacial thermal conductance. We believe that this experimental system will enable future quantification of other interfacial phenomena and will be a critical tool to stimulate and validate new theories describing the mechanisms of interfacial heat transport. Ultimately, these findings will impact applications, including thermoelectric energy harvesting, microelectronics cooling, and spatial targeting for hyperthermal therapeutics.

  11. Diffusion/Dispersion Transport of Chemically Reacting Species

    Energy Technology Data Exchange (ETDEWEB)

    Helgeson, Harold; Wenk, Hans-Rudolf

    2014-06-06

    The project characterized and quantified as a function of pressure, temperature and bulk composition the exergonic intra- and extracellular reactions catalyzed by thermo- and hyperthermophilic microbes at the oil-water interface in sedimentary basins. The reactions have been characterized and described quantitatively in terms of the chemical potentials of the components of the system in compositional hyperspace using thermodynamics, together with Gibbs free energy minimization and mass transfer computer experiments. A quantitative understanding of the biogeochemical processes responsible for the degradation of reservoired petroleum is fundamental to minimize the deleterious effects of microbial sulfidization and degradation processes.

  12. Some Sensitivity Studies of Chemical Transport Simulated in Models of the Soil-Plant-Litter System

    Energy Technology Data Exchange (ETDEWEB)

    Begovich, C.L.

    2002-10-28

    Fifteen parameters in a set of five coupled models describing carbon, water, and chemical dynamics in the soil-plant-litter system were varied in a sensitivity analysis of model response. Results are presented for chemical distribution in the components of soil, plants, and litter along with selected responses of biomass, internal chemical transport (xylem and phloem pathways), and chemical uptake. Response and sensitivity coefficients are presented for up to 102 model outputs in an appendix. Two soil properties (chemical distribution coefficient and chemical solubility) and three plant properties (leaf chemical permeability, cuticle thickness, and root chemical conductivity) had the greatest influence on chemical transport in the soil-plant-litter system under the conditions examined. Pollutant gas uptake (SO{sub 2}) increased with change in plant properties that increased plant growth. Heavy metal dynamics in litter responded to plant properties (phloem resistance, respiration characteristics) which induced changes in the chemical cycling to the litter system. Some of the SO{sub 2} and heavy metal responses were not expected but became apparent through the modeling analysis.

  13. Some sensitivity studies of chemical transport simulated in models of the soil-plant-litter system

    Energy Technology Data Exchange (ETDEWEB)

    Begovich, C.L.; Luxmoore, R.J.

    1979-09-01

    Fifteen parameters in a set of five coupled models describing carbon, water, and chemical dynamics in the soil-plant-litter system were varied in a sensitivity analysis of model response. Results are presented for chemical distribution in the components of soil, plants, and litter along with selected responses of biomass, internal chemical transport (xylem and phloem pathways), and chemical uptake. Response and sensitivity coefficients are presented for up to 102 model outputs in an appendix. Two soil properties (chemical distribution coefficient and chemical solubility) and three plant properties (leaf chemical permeability, cuticle thickness, and root chemical conductivity) had the greatest influence on chemical transport in the soil-plant-litter system under the conditions examined. Pollutant gas uptake (SO/sub 2/) increased with change in plant properties that increased plant growth. Heavy metal dynamics in litter responded to plant properties (phloem resistance, respiration characteristics) which induced changes in the chemical cycling to the litter system. Some of the SO/sub 2/ and heavy metal responses were not expected but became apparent through the modeling analysis.

  14. Chemical characterisation of african dust transported to Canary Region

    Science.gov (United States)

    Gelado, M. D.; López, P.; Prieto, S.; Collado, C.; Hernández, J. J.

    2009-04-01

    African dust pulses have important effects on the climate conditions and the marine biogeochemistry in the Canary Region. Aerosol samples have been collected at three stations on Gran Canaria Island (Taliarte at sea level, Tafira 269 m a.s.l. and Pico de la Gorra 1930 m a.s.l.) during 2000-2008. Elemental characterisation of the collected mineral aerosol and back trajectories of the air masses are used to distinguish regional African sources of dust. Dust aerosol samples from North Sahara (Morocco, North Algeria and Tunisia), West and Central Sahara (20°-30°N, 18°W-50°E) and Sahel (0°-20°N, 18°W-50°E) have shown different Ca/Ti, Al/Ti and Fe/Al ratios. Ti appears as a better tracer element of specific source of dust than Fe, probably due to a less mineral alteration during the atmospheric transport.

  15. Thin films of metal oxides grown by chemical vapor deposition from volatile transition metal and lanthanide metal complexes

    Science.gov (United States)

    Pollard, Kimberly Dona

    1998-08-01

    This thesis describes the synthesis and characterization of novel volatile metal-organic complexes for the chemical vapor deposition (CVD) of metal oxides. Monomeric tantalum complexes, lbrack Ta(OEt)sb4(beta-diketonate)) are prepared by the acid-base reaction of lbrack Tasb2(OEt)sb{10}rbrack with a beta-diketone, (RC(O)CHsb2C(O)Rsp' for R = CHsb3, Rsp' = CFsb3; R = Rsp'=C(CHsb3)sb3; R = Csb3Fsb7,\\ Rsp'=C(CHsb3)sb3;\\ R=Rsp'=CFsb3; and R = Rsp' = CHsb3). The products are characterized spectroscopically. Thermal CVD using these complexes as precursors gave good quality Tasb2Osb5 thin films which are characterized by XPS, SEM, electrical measurements, and XRD. Factors affecting the film deposition such as the type of carrier gas and the temperature of the substrate were considered. Catalyst-enhanced CVD reactions with each of the precursors and a palladium catalyst, ((2-methylallyl)Pd(acac)), were studied as a lower temperature route to good quality Tasb2Osb5 films. The decomposition mechanism at the hot substrate surface was studied. Precursors for the formation of yttria by CVD were examined. New complexes of the form (Y(hfac)sb3(glyme)), (hfac = \\{CFsb3C(O)CHC(O)CFsb3\\}sp-,\\ glyme=CHsb3O(CHsb2CHsb2O)sb{n}CHsb3 for n = 1-4) were synthesized and characterized spectroscopically. X-ray structural determinations of three new complexes were obtained. CVD reaction conditions were determined which give YOF films and, with catalyst-enhanced CVD, reaction conditions which give selective formation of Ysb2Osb3, YOF, or YFsb3. The films were studied by XPS, SEM, and XRD. Decomposition mechanisms which lead to film formation, together with a possible route for fluorine atom transfer from the ligand to the metal resulting in fluorine incorporation, were studied by analysis of exhaust products using GC-MS. Novel precursors of the form lbrack Ce(hfac)sb3(glyme)rbrack,\\ (hfac=\\{CFsb3C(O)CHC(O)CFsb3\\}sp-,\\ glyme=CHsb3O(CHsb2CHsb2O)sb{n}CHsb3, n = 1-4) for CVD of ceria were

  16. Metal Transport and Chemical Heterogeneity in Early Star Forming Systems

    CERN Document Server

    Ritter, Jeremy S; Safranek-Shrader, Chalence; Milosavljevic, Milos; Bromm, Volker

    2014-01-01

    To constrain the properties of the first stars with the chemical abundance patterns observed in metal-poor stars, one must identify any non-trivial effects that the hydrodynamics of metal dispersal can imprint on the abundances. We use realistic cosmological hydrodynamic simulations to quantify the distribution of metals resulting from one Population III supernova and from a small number of such supernovae. Overall, supernova ejecta remain highly inhomogeneous throughout the simulations. When the supernova bubbles collapse, quasi-virialized metal-enriched clouds, fed by fallback from the bubbles and by streaming of metal-free gas from the cosmic web, grow in the centers of the dark matter halos. Partial turbulent homogenization on scales resolved in the simulation is observed in the clouds, and the vortical time scales are short enough to ensure true homogenization on subgrid scales. However, the abundances in the clouds differ from the gross yields of the supernovae. Continuing the simulations until the clou...

  17. [Determination of chemical components of volatile oil from Cuminum cyminum L. by gas chromatography-mass spectrometry].

    Science.gov (United States)

    Yan, Jian-hui; Tang, Ke-wen; Zhong, Ming; Deng, Ning-hua

    2002-11-01

    Volatile oil was extracted from Cuminum cyminum L. by using steam distillation. More than sixty peaks were separated and 49 compounds were identified by gas chromatography-mass spectrometry (GC-MS). The relative amounts of the components were determined by area normalization method. Among the 49 compounds identified, there were 16 hydrocarbons and 32 oxygenated compounds. The main compnents were cuminal and safranal (accounting for 32.26% and 24.46% respectively in the components identified). The other nine compounds with contents all over 1%, were monterpenes, sesquiterpenes, aromatic aldehydes and aromatic oxides etc. The other components with relatively small amounts were chiefly terpenes, terpenols, terpenals, terpenones, terpene esters and aromatic compounds. It is good to separate polar and apolar components in the volatile oil from Cuminum cyminum L. on the GC capillary column of moderate polarity.

  18. Comparison of different drying methods on Chinese ginger (Zingiber officinale Roscoe): Changes in volatiles, chemical profile, antioxidant properties, and microstructure.

    Science.gov (United States)

    An, Kejing; Zhao, Dandan; Wang, Zhengfu; Wu, Jijun; Xu, Yujuan; Xiao, Gengsheng

    2016-04-15

    Nowadays, food industry is facing challenges in preserving better quality of fruit and vegetable products after processing. Recently, many attentions have been drawn to ginger rhizome processing due to its numerous health promoting properties. In our study, ginger rhizome slices were subjected to air-drying (AD), freeze drying (FD), infrared drying (IR), microwave drying (MD) and intermittent microwave & convective drying (IM&CD). Quality attributes of the dried samples were compared in terms of volatile compounds, 6, 8, 10-gingerols, 6-shogaol, antioxidant activities and microstructure. Results showed that AD and IR were good drying methods to preserve volatiles. FD, IR and IM&CD led to higher retention of gingerols, TPC, TFC and better antioxidant activities. However, FD and IR had relative high energy consumption and drying time. Therefore, considering about the quality retention and energy consumption, IM&CD would be very promising for thermo sensitive material.

  19. Transport of Chemical Vapors from Subsurface Sources to Atmosphere as Affected by Shallow Subsurface and Atmospheric Conditions

    Science.gov (United States)

    Rice, A. K.; Smits, K. M.; Hosken, K.; Schulte, P.; Illangasekare, T. H.

    2012-12-01

    Understanding the movement and modeling of chemical vapor through unsaturated soil in the shallow subsurface when subjected to natural atmospheric thermal and mass flux boundary conditions at the land surface is of importance to applications such as landmine detection and vapor intrusion into subsurface structures. New, advanced technologies exist to sense chemical signatures at the land/atmosphere interface, but interpretation of these sensor signals to make assessment of source conditions remains a challenge. Chemical signatures are subject to numerous interactions while migrating through the unsaturated soil environment, attenuating signal strength and masking contaminant source conditions. The dominant process governing movement of gases through porous media is often assumed to be Fickian diffusion through the air phase with minimal or no quantification of other processes contributing to vapor migration, such as thermal diffusion, convective gas flow due to the displacement of air, expansion/contraction of air due to temperature changes, temporal and spatial variations of soil moisture and fluctuations in atmospheric pressure. Soil water evaporation and interfacial mass transfer add to the complexity of the system. The goal of this work is to perform controlled experiments under transient conditions of soil moisture, temperature and wind at the land/atmosphere interface and use the resulting dataset to test existing theories on subsurface gas flow and iterate between numerical modeling efforts and experimental data. Ultimately, we aim to update conceptual models of shallow subsurface vapor transport to include conditionally significant transport processes and inform placement of mobile sensors and/or networks. We have developed a two-dimensional tank apparatus equipped with a network of sensors and a flow-through head space for simulation of the atmospheric interface. A detailed matrix of realistic atmospheric boundary conditions was applied in a series of

  20. 碰碰香挥发物化学成分分析%Chemical components of Plectranthus tomentosa volatile matters

    Institute of Scientific and Technical Information of China (English)

    熊伟; 金荷仙; 蔡宝珍

    2011-01-01

    为探明碰碰香Plectranthus tomentosa叶片挥发物的组成及其相对含量,以长势优的成年碰碰香为研究对象,采用顶空套袋法,并在热脱附系统(TDS)条件下用气相色谱-质谱联用仪(GC-MS)对收集气体进行分析检测.测出叶片挥发物有44种,包括烷烃、烯烃等8类化合物,烯烃中的萜烯类化合物有22种(相对含量为83.32%),其中柠檬烯含量最多(相对含量为47.61%);同时结合保留指数分析碰碰香叶片挥发物化学成分,比单独使用GC-MS其结果更加准确可靠.%This study was conducted to determine the composition of volatile matter from leaves of Plectranthus tomentosa and the relative contribution to its aromatherapy. The dynamic headspace collection method for total dissolved solids (TDS), was used to extract volatile matter of adult P. Tomentosa in good condition, and a gas chromatograph-mass spectrometer (GC-MS) was utilized to detect the composition of the extract. Results showed 44 kinds of volatile matter including eight types of compounds, such as alkanes and olefins. Also, 22 types of terpenoids (relative content of 83.32%)were found with Limonene having the highest level of simple carbohydrates (relative content of 47.61%). Thus, this work demonstrated that a retention index of P. Tomentosa volatile matter from leaves could provide a complementary and convenient method for accurate analysis, which may be helpful for the further exploitation.

  1. Analysis of Chemical Constituents of Volatile Oil from Yunnan Weigela florida%云南产锦带花挥发油化学成分分析

    Institute of Scientific and Technical Information of China (English)

    徐文晖; 梁倩

    2012-01-01

    OBJECTIVE: To study the chemical constituents of the volatile oil from Yunnan Weigela florida. METHODS: The volatile oil was extracted by steam distillation, and identified by GC-MS. RESULTS: 16 compounds were isolated, including organic acid, alkane, phenols and ketone. The content of palmitic acid was the highest (53.048%), followed by linoleic acid (9.654%), pentacosane(8.967%),heptacosane(8.555%),tricosane (5.665%) and linolenic acid (3.848%). CONCLUSION: The study report the chemical constituents of volatile oil from Yunnan W. Florida for the first time and provide scientific basis for the further effective utilization of W. Florida.%目的:研究云南产锦带花挥发油的化学成分.方法:采用水蒸气蒸馏法提取锦带花挥发油,利用气相色谱-质谱联用技术进行化学成分分析.结果:共分离出16种化学成分,包含有机酸、烷烃、酚类和酮类.其中含量最高的是十六烷酸(53.048%),其次是亚油酸(9.654%)、正二十五烷(8.967%)、正二十七烷(8.555%)、正二十三烷(5.665%)和亚麻酸(3.848%).结论:本研究首次报道了云南产锦带花的挥发油化学成分,可为锦带花的进一步高效合理使用提供科学依据.

  2. Assessment of Volatile Chemical Composition of the Essential Oil of Jatropha ribifolia (Pohl Baill by HS-SPME-GC-MS Using Different Fibers

    Directory of Open Access Journals (Sweden)

    Celia Eliane de Lara da Silva

    2013-01-01

    Full Text Available The chemical composition of essential oil and volatile obtained from the roots of Jatropha ribifolia (Pohl Baill was performed in this work. The Clevenger extractor was utilized in hydrodistillation of oil and chemical composition determined by gas chromatography coupled with mass spectrometry detector (GC-MS. The identification of compounds was confirmed by retention index (Kovats index obtained from a series of straight chain alkanes (C7–C30 and by comparison with NIST and ADAMS library. A total of 61 compounds were identified in essential oil by GC-MS. The extraction of volatile was performed also by the use of the solid phase microextraction (SPME with four different fibers. The essential oil extraction was extremely rapid (15 s to avoid saturation of the fiber and the MS detector. The majority of the composition of essential oil is the terpenes: β-pinene (major compound 9.16%, β-vatirene (8.34%, α-gurjunene (6.98%, α-pinene (6.35%, camphene (4.34%, tricyclene (3.79% and dehydro aromadendrene (3.52% it and aldehydes and alcohols. Through the SPME it was possible to determine the nine volatile compounds not identified in oil 2,3,4-trimethyl-2-cyclopenten-1-one, α-phellandrene, 3-carene, trans-p-mentha-2,8-dienol, pinocamphone, D-verbenon, 1,3,3-trimethyl-2-(2-methyl-cyclopropyl-cyclohexene, 2,4-diisocyanato-1-methylbenzene, and (6-hydroxymethyl-2,3-dimethylehenyl methanol.

  3. Heat and Moisture Transport in Unsaturated Porous Media -- A Coupled Model in Terms of Chemical Potential

    CERN Document Server

    Sullivan, Eric

    2013-01-01

    Transport phenomena in porous media are commonplace in our daily lives. Examples and applications include heat and moisture transport in soils, baking and drying of food stuffs, curing of cement, and evaporation of fuels in wild fires. Of particular interest to this study are heat and moisture transport in unsaturated soils. Historically, mathematical models for these processes are derived by coupling classical Darcy's, Fourier's, and Fick's laws with volume averaged conservation of mass and energy and empirically based source and sink terms. Recent experimental and mathematical research has proposed modifications and suggested limitations in these classical equations. The primary goal of this thesis is to derive a thermodynamically consistent system of equations for heat and moisture transport in terms of the chemical potential that addresses some of these limitations. The physical processes of interest are primarily diffusive in nature and, for that reason, we focus on using the macroscale chemical potentia...

  4. Identification of volatile and semivolatile compounds in chemical ionization GC-MS using a mass-to-structure (MTS) Search Engine with integral isotope pattern ranking.

    Science.gov (United States)

    Liao, Wenta; Draper, William M

    2013-02-21

    The mass-to-structure or MTS Search Engine is an Access 2010 database containing theoretical molecular mass information for 19,438 compounds assembled from common sources such as the Merck Index, pesticide and pharmaceutical compilations, and chemical catalogues. This database, which contains no experimental mass spectral data, was developed as an aid to identification of compounds in atmospheric pressure ionization (API)-LC-MS. This paper describes a powerful upgrade to this database, a fully integrated utility for filtering or ranking candidates based on isotope ratios and patterns. The new MTS Search Engine is applied here to the identification of volatile and semivolatile compounds including pesticides, nitrosoamines and other pollutants. Methane and isobutane chemical ionization (CI) GC-MS spectra were obtained from unit mass resolution mass spectrometers to determine MH(+) masses and isotope ratios. Isotopes were measured accurately with errors of Search Engine and details performance testing with over 50 model compounds.

  5. Growth of ZnO Single Crystal by Chemical Vapor Transport Method

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    ZnO crystals were grown by CVT method in closed quartz tube under seeded condition. Carbon was used as a transport agent to enhance the chemical transport of ZnO in the growth process. ZnO single crystals were grown by using GaN/sapphire and GaN/Si wafer as seeds. The property and crystal quality of the ZnO single crystals was studied by photoluminescence spectroscopy and X-ray diffraction technique.

  6. Volatility Discovery

    DEFF Research Database (Denmark)

    Dias, Gustavo Fruet; Scherrer, Cristina; Papailias, Fotis

    The price discovery literature investigates how homogenous securities traded on different markets incorporate information into prices. We take this literature one step further and investigate how these markets contribute to stochastic volatility (volatility discovery). We formally show...... that the realized measures from homogenous securities share a fractional stochastic trend, which is a combination of the price and volatility discovery measures. Furthermore, we show that volatility discovery is associated with the way that market participants process information arrival (market sensitivity...

  7. Nonequilibrium thermodynamics transport and rate processes in physical, chemical and biological systems

    CERN Document Server

    Demirel, Yasar

    2014-01-01

    Natural phenomena consist of simultaneously occurring transport processes and chemical reactions. These processes may interact with each other and may lead to self-organized structures, fluctuations, instabilities, and evolutionary systems. Nonequilibrium Thermodynamics, 3rd edition emphasizes the unifying role of thermodynamics in analyzing the natural phenomena. This third edition updates and expands on the first and second editions by focusing on the general balance equations for coupled processes of physical, chemical, and biological systems. The new edition contains a new chapte

  8. Preliminary Results of the first European Source Apportionment intercomparison for Receptor and Chemical Transport Models

    Science.gov (United States)

    Belis, Claudio A.; Pernigotti, Denise; Pirovano, Guido

    2017-04-01

    Source Apportionment (SA) is the identification of ambient air pollution sources and the quantification of their contribution to pollution levels. This task can be accomplished using different approaches: chemical transport models and receptor models. Receptor models are derived from measurements and therefore are considered as a reference for primary sources urban background levels. Chemical transport model have better estimation of the secondary pollutants (inorganic) and are capable to provide gridded results with high time resolution. Assessing the performance of SA model results is essential to guarantee reliable information on source contributions to be used for the reporting to the Commission and in the development of pollution abatement strategies. This is the first intercomparison ever designed to test both receptor oriented models (or receptor models) and chemical transport models (or source oriented models) using a comprehensive method based on model quality indicators and pre-established criteria. The target pollutant of this exercise, organised in the frame of FAIRMODE WG 3, is PM10. Both receptor models and chemical transport models present good performances when evaluated against their respective references. Both types of models demonstrate quite satisfactory capabilities to estimate the yearly source contributions while the estimation of the source contributions at the daily level (time series) is more critical. Chemical transport models showed a tendency to underestimate the contribution of some single sources when compared to receptor models. For receptor models the most critical source category is industry. This is probably due to the variety of single sources with different characteristics that belong to this category. Dust is the most problematic source for Chemical Transport Models, likely due to the poor information about this kind of source in the emission inventories, particularly concerning road dust re-suspension, and consequently the

  9. Sensitivity of chemical tracers to meteorological parameters in the MOZART-3 chemical transport model

    Science.gov (United States)

    Kinnison, D. E.; Brasseur, G. P.; Walters, S.; Garcia, R. R.; Marsh, D. R.; Sassi, F.; Harvey, V. L.; Randall, C. E.; Emmons, L.; Lamarque, J. F.; Hess, P.; Orlando, J. J.; Tie, X. X.; Randel, W.; Pan, L. L.; Gettelman, A.; Granier, C.; Diehl, T.; Niemeier, U.; Simmons, A. J.

    2007-10-01

    The Model for Ozone and Related Chemical Tracers, version 3 (MOZART-3), which represents the chemical and physical processes from the troposphere through the lower mesosphere, was used to evaluate the representation of long-lived tracers and ozone using three different meteorological fields. The meteorological fields are based on (1) the Whole Atmosphere Community Climate Model, version 1b (WACCM1b), (2) the European Centre for Medium-Range Weather Forecasts (ECMWF) operational analysis, and (3) a new reanalysis for year 2000 from ECMWF called EXP471. Model-derived tracers (methane, water vapor, and total inorganic nitrogen) and ozone are compared to data climatologies from satellites. Model mean age of air was also derived and compared to in situ CO2 and SF6 data. A detailed analysis of the chemical fields simulated by MOZART-3 shows that even though the general features characterizing the three dynamical sets are rather similar, slight differences in winds and temperature can produce substantial differences in the calculated distributions of chemical tracers. The MOZART-3 simulations that use meteorological fields from WACCM1b and ECMWF EXP471 represented best the distribution of long-lived tracers and mean age of air in the stratosphere. There was a significant improvement using the ECMWF EXP471 reanalysis data product over the ECMWF operational data product. The effect of the quasi-biennial oscillation circulation on long-lived tracers and ozone is examined.

  10. 驱蚊草挥发物化学成分分析%Chemical components of Pelargonium graveolens volatile

    Institute of Scientific and Technical Information of China (English)

    熊伟; 金荷仙; 蔡宝珍

    2011-01-01

    Under the condition of TDS, the volatile matter was extracted by dynamic headspace collection method with good adult Pelargonium graveolens, and the composition of the extract was detected by gas chrom atograph-mass spectrometer (GC-MS). There were 58 kinds of volatile matter,including ten types of compounds, such as alkane, olefins etc. There were 32 types terpenoid (relative content of 61. 35% ), and the content of citronellal was the highest in simple carbohydrate (relative content of 14.46% ). Then, our work demonstrated that retention index could provide a complementary and convenient method for accurate analysis of the volatile matter from leaves of P. Graveolens. The results obtained may be helpful for the further exploitation of P. Graveolens.%以长势优的成年驱蚊草为研究材料,采用顶空套袋法收集挥发物,并在TDS条件下用气相色谱一质谱联用仪(GC-MS)对收集挥发物进行分析检测,测出叶片挥发物有58种.包括烷烃、烯烃等10类化合物,烯烃中的萜烯类化合物有32种(相对含量为61.35%),其中香茅醛含量最多(相对含量为14.46%);同时结合保留指数分析驱蚊草叶片挥发物化学成分,比单独使用GC-MS其结果更加准确、可靠,有助于驱蚊草的进一步开发利用.

  11. Molybdate transport in a chemically complex aquifer: Field measurements compared with solute-transport model predictions

    Science.gov (United States)

    Stollenwerk, K.G.

    1998-01-01

    A natural-gradient tracer test was conducted in an unconfined sand and gravel aquifer on Cape Cod, Massachusetts. Molybdate was included in the injectate to study the effects of variable groundwater chemistry on its aqueous distribution and to evaluate the reliability of laboratory experiments for identifying and quantifying reactions that control the transport of reactive solutes in groundwater. Transport of molybdate in this aquifer was controlled by adsorption. The amount adsorbed varied with aqueous chemistry that changed with depth as freshwater recharge mixed with a plume of sewage-contaminated groundwater. Molybdate adsorption was strongest near the water table where pH (5.7) and the concentration of the competing solutes phosphate (2.3 micromolar) and sulfate (86 micromolar) were low. Adsorption of molybdate decreased with depth as pH increased to 6.5, phosphate increased to 40 micromolar, and sulfate increased to 340 micromolar. A one-site diffuse-layer surface-complexation model and a two-site diffuse-layer surface-complexation model were used to simulate adsorption. Reactions and equilibrium constants for both models were determined in laboratory experiments and used in the reactive-transport model PHAST to simulate the two-dimensional transport of molybdate during the tracer test. No geochemical parameters were adjusted in the simulation to improve the fit between model and field data. Both models simulated the travel distance of the molybdate cloud to within 10% during the 2-year tracer test; however, the two-site diffuse-layer model more accurately simulated the molybdate concentration distribution within the cloud.

  12. Hazard Assessment on Chlorine Distribution Use of Chemical Transportation Risk Index

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jeong Gon [Hanwha Chemical Ulsan Site, Ulsan (Korea, Republic of); Byun, Hun Soo [Chonnam National University, Yeosu (Korea, Republic of)

    2014-12-15

    Chlorine is one of the most produced and most used non-flammable chemical substances in the world even though its toxicity and high reactivity cause the ozone layer depletion. However, in modern life, it is impossible to live a good life without using Chlorine and its derivatives since they are being used as an typical ingredient in more than 40 percent of the manufactured goods including medicines, detergents, deodorant, fungicides, herbicides, insecticides, and plastic, etc. Even if Chlorine has been handled and distributed in various business (small and medium-sized businesses, water purification plants, distribution company, etc.), there have been few researches about its possible health hazard and transportation risks. Accordingly, the purpose of this paper is to make a detailed assessment of Chlorinerelated risks and to model an index of chemicals transportation risks that is adequate for domestic circumstances. The assessment of possible health hazard and transportation risks was made on 13 kinds of hazardous chemicals, including liquid chlorine. This research may be contributed to standardizing the risk assessment of Chlorine and other hazardous chemicals by using an index of transportation risks.

  13. Computational insights of water droplet transport on graphene sheet with chemical density

    Science.gov (United States)

    Zhang, Liuyang; Wang, Xianqiao

    2014-05-01

    Surface gradient has been emerging as an intriguing technique for nanoscale particle manipulation and transportation. Owing to its outstanding and stable chemical properties, graphene with covalently bonded chemical groups represents extraordinary potential for the investigation of nanoscale transport in the area of physics and biology. Here, we employ molecular dynamics simulations to investigate the fundamental mechanism of utilizing a chemical density on a graphene sheet to control water droplet motions on it. Simulation results have demonstrated that the binding energy difference among distinct segment of graphene in terms of interaction between the covalently bonded oxygen atoms on graphene and the water molecules provides a fundamental driving force to transport the water droplet across the graphene sheet. Also, the velocity of the water droplet has showed a strong dependence on the relative concentration of oxygen atoms between successive segments. Furthermore, a multi-direction channel provides insights to guide the transportation of objects towards a targeted position, separating the mixtures with a system of specific chemical functionalization. Our findings shed illuminating lights on the surface gradient method and therefore provide a feasible way to control nanoscale motion on the surface and mimic the channelless microfluidics.

  14. Computer program for calculation of thermodynamic and transport properties of complex chemical systems

    Science.gov (United States)

    Svehla, R. A.; Mcbride, B. J.

    1973-01-01

    Program performs calculations such as chemical equilibrium for assigned thermodynamic states, theoretical rocket performance for both equilibrium and frozen compositions during expansion, incident and reflected shock properties, and Chapman-Jouget detonation properties. Features include simplicity of input and storage of all thermodynamic and transport property data on master tape.

  15. Coupling between solute transport and chemical reactions models. Acoplamiento de modelos de transporte de solutos y de modelos de reacciones quimicas

    Energy Technology Data Exchange (ETDEWEB)

    Samper, J.; Ajora, C. (Instituto de Ciencias de la Tierra, CSIC, Barcerlona (Spain))

    1993-01-01

    During subsurface transport, reactive solutes are subject to a variety of hydrodynamic and chemical processes. The major hydrodynamic processes include advection and convection, dispersion and diffusion. The key chemical processes are complexation including hydrolysis and acid-base reactions, dissolution-precipitation, reduction-oxidation, adsorption and ion exchange. The combined effects of all these processes on solute transport must satisfy the principle of conservation of mass. The statement of conservation of mass for N mobile species leads to N partial differential equations. Traditional solute transport models often incorporate the effects of hydrodynamic processes rigorously but oversimplify chemical interactions among aqueous species. Sophisticated chemical equilibrium models, on the other hand, incorporate a variety of chemical processes but generally assume no-flow systems. In the past decade, coupled models accounting for complex hydrological and chemical processes, with varying degrees of sophistication, have been developed. The existing models of reactive transport employ two basic sets of equations. The transport of solutes is described by a set of partial differential equations, and the chemical processes, under the assumption of equilibrium, are described by a set of nonlinear algebraic equations. An important consideration in any approach is the choice of primary dependent variables. Most existing models cannot account for the complete set of chemical processes, cannot be easily extended to include mixed chemical equilibria and kinetics, and cannot handle practical two and three dimensional problems. The difficulties arise mainly from improper selection of the primary variables in the transport equations. (Author) 38 refs.

  16. Modeling non-isothermal multiphase multi-species reactive chemical transport in geologic media

    Energy Technology Data Exchange (ETDEWEB)

    Tianfu Xu; Gerard, F.; Pruess, K.; Brimhall, G.

    1997-07-01

    The assessment of mineral deposits, the analysis of hydrothermal convection systems, the performance of radioactive, urban and industrial waste disposal, the study of groundwater pollution, and the understanding of natural groundwater quality patterns all require modeling tools that can consider both the transport of dissolved species as well as their interactions with solid (or other) phases in geologic media and engineered barriers. Here, a general multi-species reactive transport formulation has been developed, which is applicable to homogeneous and/or heterogeneous reactions that can proceed either subject to local equilibrium conditions or kinetic rates under non-isothermal multiphase flow conditions. Two numerical solution methods, the direct substitution approach (DSA) and sequential iteration approach (SIA) for solving the coupled complex subsurface thermo-physical-chemical processes, are described. An efficient sequential iteration approach, which solves transport of solutes and chemical reactions sequentially and iteratively, is proposed for the current reactive chemical transport computer code development. The coupled flow (water, vapor, air and heat) and solute transport equations are also solved sequentially. The existing multiphase flow code TOUGH2 and geochemical code EQ3/6 are used to implement this SIA. The flow chart of the coupled code TOUGH2-EQ3/6, required modifications of the existing codes and additional subroutines needed are presented.

  17. Evaluation of a three-dimensional chemical transport model (PMCAMx in the European domain during the EUCAARI May 2008 campaign

    Directory of Open Access Journals (Sweden)

    C. Fountoukis

    2011-10-01

    Full Text Available PMCAMx-2008, a detailed three-dimensional chemical transport model (CTM, was applied to Europe to simulate the mass concentration and chemical composition of particulate matter (PM during May 2008. The model includes a state-of-the-art organic aerosol module which is based on the volatility basis set framework treating both primary and secondary organic components as semivolatile and photochemically reactive. The model performance is evaluated against high time resolution aerosol mass spectrometer (AMS ground and airborne measurements. Overall, organic aerosol is predicted to account for 32% of total PM1 at ground level during May 2008, followed by sulfate (30%, crustal material and sea-salt (14%, ammonium (13%, nitrate (7%, and elemental carbon (4%. The model predicts that fresh primary OA (POA is a small contributor to organic PM concentrations in Europe during late spring, and that oxygenated species (oxidized primary and biogenic secondary dominate the ambient OA. The Mediterranean region is the only area in Europe where sulfate concentrations are predicted to be much higher than the OA, while organic matter is predicted to be the dominant PM1 species in central and northern Europe. The comparison of the model predictions with the ground measurements in four measurement stations is encouraging. The model reproduces more than 94% of the daily averaged data and more than 87% of the hourly data within a factor of 2 for PM1 OA. The model tends to predict relatively flat diurnal profiles for PM1 OA in many areas, both rural and urban in agreement with the available measurements. The model performance against the high time resolution airborne measurements at multiple altitudes and locations is as good as its performance against the ground level hourly measurements. There is no evidence of missing sources of OA aloft over Europe during this period.

  18. Homogenization of the transport behavior of nonlinearly adsorbing pollutants in physically and chemically heterogeneous aquifers

    Science.gov (United States)

    Attinger, Sabine; Dimitrova, Jiva; Kinzelbach, Wolfgang

    2009-05-01

    This paper addresses the question of how spatial variability in the hydraulic and chemical properties of groundwater systems affects the transport and sorption behavior of pollutants at the field scale. In this paper, we limit our investigations on pollutants that adsorb according to an equilibrium controlled nonlinear Freundlich sorption isotherm. The new contribution of this paper is take into account not only spatially variable Freundlich distribution coefficients KS but spatially variable Freundlich nonlinearity parameters p as well. Using a homogenization theory approach, we shortly review the impact of spatially variable hydraulic properties on the transport and extend the theory to spatially variable chemical properties. We show that spatially variable Freundlich exponents cause a very different field scale transport and sorption behavior than spatial variations in the distribution coefficients only since in the first case field scale Freundlich parameters and field scale dispersion coefficients become concentration dependent. In particular, field scale retardation is much larger than small-scale retardation.

  19. 仙人掌超微粉挥发性成分研究%Determination of Chemical Constituents of the Volatile Oil from Opuntia dillenii (Ker-Gaw.) Haw

    Institute of Scientific and Technical Information of China (English)

    汪凯莎; 丁丽娜; 刘建华; 高玉琼; 安立群; 廖川

    2009-01-01

    目的:研究仙人掌中的挥发性成分.方法:利用水蒸气蒸馏法提取经超微粉碎后的仙人掌[Opuntia dillenii (Ker-Gaw.)Haw]挥发油,用GC-MS进行测定,结合计算机检索技术对分离的化合物进行结构鉴定,应用色谱峰面积归一化法计算各成分的相对百分含量.结果:共分离鉴定出32个化学成分,占总成分的98.097%,其中相对百分含量大于2%的分别确定为异丁基邻苯二甲酸酯(Isobutyl phthalate)27.492%,棕榈酸(Palmific acid)16.716%,丁基邻苯二甲酸酯(Butyl phthahte)11.257%,薄荷脑(Menthol)6.722%,亚油酸(Linoleic acid)5.995%,壬醛(Nonanal)4.594%,乙醛(Hexanal)3.614%,十二酸(Dodecanic acid)3.244%.结论:通过对仙人掌超微粉挥发性成分的分析鉴定及相对含量测定,为综合利用仙人掌植物资源等提供科学依据.%Objective: To study the chemical constituents of the volatile oil from Opuntia dillenii(Ker-Gaw.) Haw.Method: The chemical compositions of the volatile oil of the plants which were obtained by steam distillation with hexane were analyzed by GC-MS.The constituents were identified by their mass spectra.The relative percentage of the oil constituents was calculated from the GC peak areas.Result: Thirteen-two kinds of chemical constituents in Opuntia dillenii(Ker-Gaw.) Haw were separated and characterized;which were representing 98.097% of the oil.Relative contents that were more than 2% were determined as Isobutyl phthalate 27.492%,Palmitic acid 16.716%,Butyl phthalate 11.257%,Menthol 6.722%,Linoleic acid 5.995%,Nonanal 4.594%,Hexanal 3.614%,Dodecanic acid 3.244%.Conclusion: The composition of volatile oils of micro-milling of Opuntia dillenii(Ker-Gaw.) Haw's comprehensive utilization to provide reference data.

  20. Chemical composition, aroma evaluation, and oxygen radical absorbance capacity of volatile oil extracted from Brassica rapa cv. "yukina" used in Japanese traditional food.

    Science.gov (United States)

    Usami, Atsushi; Motooka, Ryota; Takagi, Ayumi; Nakahashi, Hiroshi; Okuno, Yoshiharu; Miyazawa, Mitsuo

    2014-01-01

    The chemical composition of the volatile oil extracted from the aerial parts of Brassica rapa cv. "yukina" was analyzed using GC-MS, GC-PFPD, and GC-O. A total of 50 compounds were identified. The most prominent constituents were (E)-1,5-heptadiene (40.27%), 3-methyl-3-butenenitrile (25.97%) and 3-phenylpropanenitrile (12.41%). With regard to aroma compounds, 12 compounds were identified by GC-O analysis. The main aroma-active compounds were dimethyl tetrasulfide (sulphury-cabbage, FD = 64), 3-phenylpropanenitrile (nutty, FD = 64), 3-methylindole (pungent, FD = 64), and methional (potato, FD = 32). The antioxidant activity of the aroma-active compounds of the oil was determined using an oxygen radical absorbance capacity (ORAC) assay using fluorescein as the fluorescent probe. The ORAC values were found to be 785 ± 67 trolox equivalents (μmol TE/g) for B. rapa cv. "yukina" oil. The results obtained showed that the volatile oil extracted from the aerial parts is a good dietary source of antioxidants.

  1. Development of solid-phase microextraction followed by gas chromatography-mass spectrometry for rapid analysis of volatile organic chemicals in mainstream cigarette smoke.

    Science.gov (United States)

    Ye, Qing

    2008-12-12

    In this work, a novel, simple and efficient method based on solid-phase microextraction (SPME) followed by gas chromatography-mass spectrometry (GC-MS) was developed to the analysis of volatile organic chemicals (VOCs) in mainstream cigarette smoke (MCS). Using a simple home-made smoking machine device, extraction and concentration of VOCs in MCS were performed by SPME fiber, and the VOCs adsorbed on fiber were desorbed, and analyzed by GC-MS. The extraction fiber types and the desorption conditions were studied, and the method precision was also investigated. After the investigation, the optimal fiber was divinylbenzene/carboxen/polydemethylsiloxane (DVB/CAR/PDMS), and the optimal desorption condition was 250 degrees C for 3 min. The method precision was from 2% to 11%. Finally, the proposed method was tested by its application of the analysis of VOCs in MCS from 10 brands of cigarettes and one reference cigarette. A total of 70 volatile compounds were identified by the proposed method. The experimental results showed that the proposed method was a simple, rapid, reliable, and solvent-free technique for the determination of VOCs in MCS.

  2. Source identification and airborne chemical characterisation of aerosol pollution from long-range transport over Greenland during POLARCAT summer campaign 2008

    Directory of Open Access Journals (Sweden)

    J. Schmale

    2011-03-01

    Full Text Available We deployed an aerosol mass spectrometer during the POLARCAT (Polar Study using Aircraft, Remote Sensing, Surface Measurements and Models, of Climate, Chemistry, Aerosols, and Transport summer campaign in Greenland in June/July 2008 on the research aircraft ATR-42. Online size resolved chemical composition data of submicron aerosol were collected up to 7.6 km altitude in the region 60 to 71° N and 40 to 60° W. Biomass burning (BB and fossil fuel combustion (FF plumes originating from North America, Asia, Siberia and Europe were sampled. Transport pathways of detected plumes included advection below 700 hPa, air mass uplifting in warm conveyor belts, and high altitude transport in the upper troposphere. By means of the Lagrangian particle dispersion model FLEXPART, trace gas analysis of O3 and CO, particle size distributions and aerosol chemical composition 48 pollution events were identified and classified into five chemically distinct categories. Aerosol from North American BB consisted of 22% particulate sulphate, while with increasing anthropogenic and Asian influence aerosol was composed of up to 37% sulphate category mean value. Overall, it was found that the organic matter fraction was larger (85% in pollution plumes than for background conditions (71%. Despite different source regions and emission types the particle oxygen to carbon ratio of all plume classes was around 1 indicating low-volatile highly oxygenated aerosol. Also the volume size distributions were rather similar for all sampled plume categories. This can be explained by the relatively long transport times of roughly one week from North America and two weeks from Asia/Siberia. The derived aerosol lifetime for North American emissions was about 9 ± 2 days.

  3. Electrical resistivity tomography as monitoring tool for unsaturated zone transport: an example of preferential transport of deicing chemicals.

    Science.gov (United States)

    Wehrer, Markus; Lissner, Heidi; Bloem, Esther; French, Helen; Totsche, Kai Uwe

    2014-01-01

    Non-invasive spatially resolved monitoring techniques may hold the key to observe heterogeneous flow and transport behavior of contaminants in soils. In this study, time-lapse electrical resistivity tomography (ERT) was employed during an infiltration experiment with deicing chemical in a small field lysimeter. Deicing chemicals like potassium formate, which frequently impact soils on airport sites, were infiltrated during snow melt. Chemical composition of seepage water and the electrical response was recorded over the spring period 2010. Time-lapse electrical resistivity tomographs are able to show the infiltration of the melt water loaded with ionic constituents of deicing chemicals and their degradation product hydrogen carbonate. The tomographs indicate early breakthrough behavior in parts of the profile. Groundtruthing with pore fluid conductivity and water content variations shows disagreement between expected and observed bulk conductivity. This was attributed to the different sampling volume of traditional methods and ERT due to a considerable fraction of immobile water in the soil. The results show that ERT can be used as a soil monitoring tool on airport sites if assisted by common soil monitoring techniques.

  4. Effects of grain-scale mass transfer on the transport of volatile organics through sediments: 1. Model development

    Science.gov (United States)

    Cunningham, Jeffrey A.; Werth, Charles J.; Reinhard, Martin; Roberts, Paul V.

    1997-12-01

    In the first paper of this two-paper series, we present a new model that attributes nonequilibrium sorption of moderately hydrophobia, volatile organic compounds to intragranular diffusion. The model differs from those of previous researchers in that for the first time, it combines the following elements: (1) We account for two distinct intragranular rate-limiting diffusion processes, occurring in series and at widely different timescales; (2) we describe the slower of the two processes with a gamma distribution of diffusion rates; and (3) we use the disparity of timescales of the two processes to approximate a boundary condition for the distributed diffusion equation, allowing it to be solved analytically. The slower diffusion process is attributed to activated diffusion through very small pores, called micropores. In paper 2 [Werth et al., this issue] we evaluate the capabilities of the model and use it to interpret experimental results.

  5. Chemical composition of volatiles from Opuntia littoralis, Opuntia ficus-indica, and Opuntia prolifera growing on Catalina Island, California.

    Science.gov (United States)

    Wright, Cynthia R; Setzer, William N

    2014-01-01

    The essential oils from the cladodes of Opuntia littoralis, Opuntia ficus-indica and Opuntia prolifera growing wild on Santa Catalina Island, California, were obtained by hydrodistillation and analysed by gas chromatography-mass spectrometry (GC-MS). Terpenoids were the dominant class of volatiles in O. littoralis, with the two main components being the furanoid forms of cis-linalool oxide (10.8%) and trans-linalool oxide (8.8%). Fatty acid-derived compounds dominated the essential oil of O. ficus-indica with linoleic acid (22.3%), palmitic acid (12.7%), lauric acid (10.5%) and myristic acid (4.2%) as major fatty acids. O. prolifera oil was composed of 46.6% alkanes and the primary hydrocarbon component was heptadecane (19.2%). Sixteen compounds were common to all the three Opuntia species.

  6. Slab-derived halogens and noble gases illuminate closed system processes controlling volatile element transport into the mantle wedge

    Science.gov (United States)

    Kobayashi, Masahiro; Sumino, Hirochika; Nagao, Keisuke; Ishimaru, Satoko; Arai, Shoji; Yoshikawa, Masako; Kawamoto, Tatsuhiko; Kumagai, Yoshitaka; Kobayashi, Tetsuo; Burgess, Ray; Ballentine, Chris J.

    2017-01-01

    Halogen and noble gas systematics are powerful tracers of volatile recycling in subduction zones. We present halogen and noble gas compositions of mantle peridotites containing H2O-rich fluid inclusions collected at volcanic fronts from two contrasting subduction zones (the Avacha volcano of Kamchatka arc and the Pinatubo volcano of Luzon arcs) and orogenic peridotites from a peridotite massif (the Horoman massif, Hokkaido, Japan) which represents an exhumed portion of the mantle wedge. The aims are to determine how volatiles are carried into the mantle wedge and how the subducted fluids modify halogen and noble gas compositions in the mantle. The halogen and noble gas signatures in the H2O-rich fluids are similar to those of marine sedimentary pore fluids and forearc and seafloor serpentinites. This suggests that marine pore fluids in deep-sea sediments are carried by serpentine and supplied to the mantle wedge, preserving their original halogen and noble gas compositions. We suggest that the sedimentary pore fluid-derived water is incorporated into serpentine through hydration in a closed system along faults at the outer rise of the oceanic, preserving Cl/H2O and 36Ar/H2O values of sedimentary pore fluids. Dehydration-hydration process within the oceanic lithospheric mantle maintains the closed system until the final stage of serpentine dehydration. The sedimentary pore fluid-like halogen and noble gas signatures in fluids released at the final stage of serpentine dehydration are preserved due to highly channelized flow, whereas the original Cl/H2O and 36Ar/H2O ratios are fractionated by the higher incompatibility of halogens and noble gases in hydrous minerals.

  7. Extraction of the volatile oil from Carum carvi of Tunisia and Lithuania by supercritical carbon dioxide: chemical composition and antiulcerogenic activity.

    Science.gov (United States)

    Baananou, Sameh; Bagdonaite, Edita; Marongiu, Bruno; Piras, Alessandra; Porcedda, Silvia; Falconieri, Danilo; Boughattas, Naceur

    2013-01-01

    This study investigates whether the essential oil prepared from Carum carvi seeds exhibits antiulcerogenic activity. Its volatile oil was obtained by supercritical fluid extraction (SFE) and by hydrodistillation. The essential oils were analysed by GC-MS to monitor their composition. The chemical analysis revealed that the essential oils extracted under SFE conditions had high carvone and limonene contents. The antiulcerogenic activity was evaluated by the HCl/ethanol method, which causes injury to the gastric mucosa. Three treated groups received the essential oil (100-300 mg/kg). The reference group received omeprazole (30 mg/kg) and the control group received NaCl. After 30 min, all groups were treated with HCl/EtOH for gastric ulcer induction. The results show C. carvi essential oil enhanced a significant inhibition of 47%, 81% and 88%, respectively, for three doses of essential oil used, which was similar to that induced by omeprazole (95%) (p < 0.005).

  8. The use of the dusty-gas model for the description of mass transport with chemical reaction in porous media

    NARCIS (Netherlands)

    Veldsink, J.W.; Damme, R.M.J. van; Versteeg, G.F.; Swaaij, W.P.M. van

    1995-01-01

    In the present study, mass transport accompanied by chemical reactions in porous media is studied according to the Fick model and the dusty-gas model. For mass transport accompanied by a chemical reaction in catalyst structures showing a plane, line, or point of symmetry, the approximate analytical

  9. Virtual volatility

    Science.gov (United States)

    Silva, A. Christian; Prange, Richard E.

    2007-03-01

    We introduce the concept of virtual volatility. This simple but new measure shows how to quantify the uncertainty in the forecast of the drift component of a random walk. The virtual volatility also is a useful tool in understanding the stochastic process for a given portfolio. In particular, and as an example, we were able to identify mean reversion effect in our portfolio. Finally, we briefly discuss the potential practical effect of the virtual volatility on an investor asset allocation strategy.

  10. Virtual volatility

    OpenAIRE

    A. Christian Silva; Prange, Richard E.

    2006-01-01

    We introduce the concept of virtual volatility. This simple but new measure shows how to quantify the uncertainty in the forecast of the drift component of a random walk. The virtual volatility also is a useful tool in understanding the stochastic process for a given portfolio. In particular, and as an example, we were able to identify mean reversion effect in our portfolio. Finally, we briefly discuss the potential practical effect of the virtual volatility on an investor asset allocation st...

  11. New Potentiometric Wireless Chloride Sensors Provide High Resolution Information on Chemical Transport Processes in Streams

    Directory of Open Access Journals (Sweden)

    Keith Smettem

    2017-07-01

    Full Text Available Quantifying the travel times, pathways, and dispersion of solutes moving through stream environments is critical for understanding the biogeochemical cycling processes that control ecosystem functioning. Validation of stream solute transport and exchange process models requires data obtained from in-stream measurement of chemical concentration changes through time. This can be expensive and time consuming, leading to a need for cheap distributed sensor arrays that respond instantly and record chemical transport at points of interest on timescales of seconds. To meet this need we apply new, low-cost (in the order of a euro per sensor potentiometric chloride sensors used in a distributed array to obtain data with high spatial and temporal resolution. The application here is to monitoring in-stream hydrodynamic transport and dispersive mixing of an injected chemical, in this case NaCl. We present data obtained from the distributed sensor array under baseflow conditions for stream reaches in Luxembourg and Western Australia. The reaches were selected to provide a range of increasingly complex in-channel flow patterns. Mid-channel sensor results are comparable to data obtained from more expensive electrical conductivity meters, but simultaneous acquisition of tracer data at several positions across the channel allows far greater spatial resolution of hydrodynamic mixing processes and identification of chemical ‘dead zones’ in the study reaches.

  12. New Potentiometric Wireless Chloride Sensors Provide High Resolution Information on Chemical Transport Processes in Streams

    Science.gov (United States)

    Smettem, Keith; Harris, Nick; Cranny, Andy; Klaus, Julian; Pfister, Laurent

    2016-04-01

    Quantifying the travel times, pathways and dispersion of solutes moving through stream environments is critical for understanding the biogeochemical cycling processes that control ecosystem functioning. Validation of stream solute transport and exchange process models requires data obtained from in-stream measurement of chemical concentration changes through time. This can be expensive and time consuming, leading to a need for cheap distributed sensor arrays that respond instantly and record chemical transport at points of interest on timescales of seconds. To meet this need we apply new, low-cost (in the order of a euro per sensor) potentiometric chloride sensors used in a distributed array to obtain data with high spatial and temporal resolution. The application here is to monitoring in-stream hydrodynamic transport and dispersive mixing of an injected chemical, in this case NaCl. We present data obtained from the distributed sensor array under baseflow conditions for three stream reaches in Luxembourg. Sensor results are comparable to data obtained from more expensive electrical conductivity meters and allow spatial resolution of hydrodynamic mixing processes and identification of chemical 'dead zones' in the study reaches.

  13. Plant volatiles.

    Science.gov (United States)

    Baldwin, Ian T

    2010-05-11

    Plant volatiles are the metabolites that plants release into the air. The quantities released are not trivial. Almost one-fifth of the atmospheric CO2 fixed by land plants is released back into the air each day as volatiles. Plants are champion synthetic chemists; they take advantage of their anabolic prowess to produce volatiles, which they use to protect themselves against biotic and abiotic stresses and to provide information - and potentially disinformation - to mutualists and competitors alike. As transferors of information, volatiles have provided plants with solutions to the challenges associated with being rooted in the ground and immobile.

  14. Chemical composition of volatile components, antimicrobial and anticancer activity of n-hexane extract and essential oil from Trachyspermum ammi L. seeds

    Directory of Open Access Journals (Sweden)

    El-Sayed S. Abdel-Hameed

    2014-12-01

    Full Text Available The aim of this study was to characterize the chemical composition of some volatile components, in vitro antimicrobial and anticancer activity of essential oil and n-hexane extract from Trachyspermum ammi L. (Family Apiaceae. The chemical composition of samples was obtained by GC-MS analysis, the antimicrobial activity was evaluated by disc diffusion method whereas the in vitro anticancer activity was evaluated by sulphorhodamine method. Twenty-three monoterpenoide compounds were identified in the essential oil in which four compounds; γ-terpinene, thymol, P-cymene and β-pinene were the major components of the oil with quantity 266.28, 201.97, 194.91 and 38.49 mg/g oil respectively whereas the other nineteen compounds had quantity < 10 mg/g oil. Twelve monoterpene compounds were identified in the n-hexane extract in which three compounds; thymol, γ-terpinene and P-cymene were the major components of volatile components of the n-hexane extract with quantity 138.85, 56.41 and 32.69 mg/g extract respectively whereas the other nine compounds had quantity < 10 mg/g extract. The essential oil and n-hexane extract exhibited an antimicrobial activity against five microorganisms and an anticancer activity against HepG2. The essential oil showed higher activity than the n-hexane. γ- thymol, terpinene and P-cymene of the two samples play an important role in antimicrobial and anticancer activity. In conclusion, this considered the first report that gave the real quantity of each volatile compound in the essential oil and n-hexane extract of T. ammi. Also, this the first work dealing with the anticancer activity of the two samples in addition to the agreement of antimicrobial activity with previous studies. More safety and toxicological studies will need to be addressed if the essential oil and n-hexane extract of T. ammi are to be used for food preservation or medicinal purposes.

  15. Growth and characterization of Bi2Se3 crystals by chemical vapor transport

    Directory of Open Access Journals (Sweden)

    W. H. Jiao

    2012-06-01

    Full Text Available Regularly-shaped high-quality Bi2Se3 crystals were grown by a chemical vapor transport using iodine as the transport agent. In addition to exhibiting a characteristic Dirac cone for a topological insulator, the Bi2Se3 crystals show some outstanding properties including additional crystallographic surfaces, large residual resistance ratio (∼10, and high mobility (∼8000 cm2·V−1·s−1. The low-temperature resistivity abnormally increases with applying pressures up to 1.7 GPa, and no superconductivity was observed down to 0.4 K.

  16. FORTRAN 4 computer program for calculation of thermodynamic and transport properties of complex chemical systems

    Science.gov (United States)

    Svehla, R. A.; Mcbride, B. J.

    1973-01-01

    A FORTRAN IV computer program for the calculation of the thermodynamic and transport properties of complex mixtures is described. The program has the capability of performing calculations such as:(1) chemical equilibrium for assigned thermodynamic states, (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. Condensed species, as well as gaseous species, are considered in the thermodynamic calculation; but only the gaseous species are considered in the transport calculations.

  17. Determination of Chemical Constituents of Volatile Oil from Bulbophyllum odoratissimum%果上叶挥发性成分研究

    Institute of Scientific and Technical Information of China (English)

    盛世昌; 王道平; 刘建华; 高玉琼; 刘文炜; 李计龙

    2011-01-01

    目的:研究果上叶中的挥发性成分.方法:利用有机溶剂-水蒸气蒸馏法提取果上叶挥发油,用GC-MS进行测定,结合计算机检索技术对分离化合物进行结构鉴定,应用色谱峰面积归一化法计算各成分的相对百分含量.结果:分离鉴定出38种化学成分,占挥发油总量91.448%,其中含量大于2%的分别为Z-9-十八烯醛18.075%、2,4-二叔丁基苯酚3.264%、棕榈酸5.413%、油酸25.079%、二十三烷6.344%、二十四烷3.768%、1-十八烯酸单甘油酯2.146%、亚油酸甘油酯4.953%、二十五烷4.332%、二十六烷3.387%、二十七烷3.841%、二十八烷3.102%.结论:本文采用气相色谱-质谱联用法对果上叶中的挥发性成分进行研究.%Objective:To study the chemical constituents of the volatile oil from Bulbophyllum odoratissimum. Method: The chemical compositions of the volatile oil of the plants which were obtained by organic-steam distillation with hexane were analyzed by GC-MS. The constituents were identified by their mass spectra. The relative percentage of the oil constituents was calculated from the GC peak areas. Result: Thirty-eight kinds of chemical components were identified from B. odoratissimum. The amount of the identified components was accounted for 91. 448% of all the volatile oil. The constituents whose relative content was more than 2% were determined as Z-9-octadecenal (18. 075% ), 2,4-Di-tertbutylphenol (3.264%), palmitic acid (5.413%), oleic acid (25.079%),tricosane (6. 344% ), tetracosane (3. 768% ), 1-Monoolein (2. 416% ), 1-monolinolein (4. 953% ), pontacosane (4. 332% ), hexacosane (3. 387% ), heptacosane (3. 841% ), octacosane (3. 102% ). Conclusion: The composition of volatile oils from B. odoratissimum by GC-MS.

  18. Supercritical CO₂ extraction of volatile oils from Sardinian Foeniculum vulgare ssp. vulgare (Apiaceae): chemical composition and biological activity.

    Science.gov (United States)

    Piras, Alessandra; Falconieri, Danilo; Porcedda, Silvia; Marongiu, Bruno; Gonçalves, Maria José; Cavaleiro, Carlos; Salgueiro, Ligia

    2014-01-01

    This article reports the results on the composition and antifungal effect of volatile extracts obtained from the aerial parts of Sardinian wild fennel (Foeniculum vulgare Mill.), by supercritical fluid extraction (SFE) and by hydrodistillation (HD). The extracts were analysed by gas chromatography-mass spectrometry for qualitative composition and gas chromatography-flame ionisation detector to establish the percentage of constituents. The main components were fenchone (7.1% vs. 8.8%), estragole (34.9% vs. 42.6%) and (E)-anethole (24.6% vs. 43.4%) in the SFE and HD extract, respectively. Minimum inhibitory concentrations (MICs) were measured according to the reference Clinical and Laboratory Standards Institute (CLSI) broth macrodilution protocols. Minimum lethal concentrations were determined by subsequent subculturing of the same cell suspensions in solid medium. The essential oil was more active against Candida albicans, whereas the supercritical fluid extract possesses higher activity against Candida guillermondii and Cryptococcus neoformans, with MIC values of 0.32 μL/mL.

  19. Unstable volatility

    DEFF Research Database (Denmark)

    Casas, Isabel; Gijbels, Irène

    2012-01-01

    The objective of this paper is to introduce the break-preserving local linear (BPLL) estimator for the estimation of unstable volatility functions for independent and asymptotically independent processes. Breaks in the structure of the conditional mean and/or the volatility functions are common i...

  20. Unstable volatility

    DEFF Research Database (Denmark)

    Casas, Isabel; Gijbels, Irène

    2012-01-01

    The objective of this paper is to introduce the break-preserving local linear (BPLL) estimator for the estimation of unstable volatility functions for independent and asymptotically independent processes. Breaks in the structure of the conditional mean and/or the volatility functions are common i...

  1. A Coupled Transport and Chemical Model for Durability Predictions of Cement Based Materials

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica;

    initial and exposure conditions. Different numerical calcium silicate hydrate reaction approaches are studied and reactive transport modeling results using these are compared. Modeling results of ion ingress are compared with experimental results where mortar samples has been exposed to a NaCl solution...... are coupled by a sorption hysteresis function and the chemical equilibrium is solved in terms of mass actions laws using the geochemical code phreeqc. The overall durability model accounts for, ion diffusion, ion migration, two phase moisture transport including for hysteresis, ionic convection and chemical...... of the algorithm established. A calculated test example shows the model response to varying vapor content at the boundary, where saturated conditions occurs in periods and leaching of ions is only allowed in this period. The effect of the sorption hysteresis function is demonstrated in this test by a comparison...

  2. Altered magnesium transport in slices of kidney cortex from chemically-induced diabetic rats

    Energy Technology Data Exchange (ETDEWEB)

    Hoskins, B.

    1981-10-01

    The uptake of magnesium-28 was measured in slices of kidney cortex from rats with alloxan-diabetes and from rats with streptozotocin-diabetes of increasing durations. In both forms of chemically-induced diabetes, magnesium-28 uptake by kidney cortex slices was significantly increased over uptake measured in kidney cortex slices from control rats. Immediate institution of daily insulin therapy to the diabetic rats prevented the diabetes-induced elevated uptake of magnesium without controlling blood glucose levels. Late institution of daily insulin therapy was ineffective in restoring the magnesium uptake to control values. These alterations in magnesium uptake occurred prior to any evidence of nephropathy (via the classic indices of proteinuria and increased BUN levels). The implications of these findings, together with our earlier demonstrations of altered calcium transport by kidney cortex slices from chemically-induced diabetic rats, are discussed in terms of disordered divalent cation transport being at least part of the basic pathogenesis underlying diabetic nephropathy.

  3. Turbulent transport, emissions and the role of compensating errors in chemical transport models

    Science.gov (United States)

    Makar, P. A.; Nissen, R.; Teakles, A.; Zhang, J.; Zheng, Q.; Moran, M. D.; Yau, H.; diCenzo, C.

    2014-05-01

    The balance between turbulent transport and emissions is a key issue in understanding the formation of O3 and particulate matter with diameters less than 2.5 μm (PM2.5). Discrepancies between observed and simulated concentrations for these species have, in the past, been ascribed to insufficient turbulent mixing, particularly for atmospherically stable environments. This assumption may be simplistic - turbulent mixing deficiencies may explain only part of these discrepancies, and as turbulence parameterizations are improved, the timing of primary PM2.5 emissions may play a much more significant role in the further reduction of model error. In a study of these issues, two regional air-quality models, the Community Multi-scale Air Quality model (CMAQ, version 4.6) and A Unified Regional Air-quality Modelling System (AURAMS, version 1.4.2), were compared to observations for a domain in north-western North America. The air-quality models made use of the same emissions inventory, emissions processing system, meteorological driving model, and model domain, map projection and horizontal grid, eliminating these factors as potential sources of discrepancies between model predictions. The initial statistical comparison between the models and monitoring network data showed that AURAMS' O3 simulations outperformed those of this version of CMAQ4.6, while CMAQ4.6 outperformed AURAMS for most PM2.5 statistical measures. A process analysis of the models revealed that many of the differences between the models' results could be attributed to the strength of turbulent diffusion, via the choice of an a priori lower limit in the magnitude of vertical diffusion coefficients, with AURAMS using 0.1 m2 s-1 and CMAQ4.6 using 1.0 m2 s-1. The use of the larger CMAQ4.6 value for the lower limit of vertical diffusivity within AURAMS resulted in a similar performance for the two models (with AURAMS also showing improved PM2.5, yet degraded O3, and a similar time series as CMAQ4.6). The

  4. 冰糖草挥发油化学成分的GC-MS分析%GC-MS Analysis of Chemical Components of Volatile Oil from Sweet Broomwort Herb

    Institute of Scientific and Technical Information of China (English)

    姚亮; 黄健军

    2012-01-01

    目的:研究广西产冰糖草挥发油的化学组成及相对含量.方法:采用水蒸气蒸馏法提取黄杞叶中的挥发油,并通过气相色谱-质谱(GC-MS)联用仪对其化学成分进行分析和鉴定,用色谱峰面积归一化法计算各组分相对百分含量.结果:从冰糖草挥发油中共分离出49个组分,鉴定了其中30个化合物,占总量的93.97%,主要成分为植酮(2-Pentadecanone,6,10,14-trimethyl-,19.75%)、石竹烯(caryophyllene,15.33%)、α-石竹烯(alpha.-caryophyllene,10.14%)、1S-(1,3a,3b,6a,6b) -十氢-3a-甲基-6-亚甲基-1-异丙基-环丁烷-[1,2,3,4]并二环戊烯、(cyclobuta[1,2:3,4]dicyclopentene,decahydro-3 a-methyl-6-methylene-1 -(1 -methylethyl) -,[ 1S-(1.alpha.,3a.alpha.,3b.beta.,6a.beta.,6b.alpha.)],6.53%)、氧化石竹烯(Caryophyllene oxide,4.90%)、表双环倍半水芹烯[(+)-Epi-bicyclosesquiphellandrene,4.69%]、芳姜黄酮(Ar-tumerone,4.57%)、十七烷( heptadecane,4.13%)、肉豆蔻醛(tetradecanal,2.33%)、邻苯二甲酸异丁基十一烷酯(phthalic acid,isobutyl undecyl ester,2.11%)等.结论:广西产冰糖草挥发油中含脂肪酸、酯类、醇类、醛类、烃类等多种化学成分;分析结果可为冰糖草的质量控制提供依据,并为提高冰糖草的进一步开发利用提供了科学依据.%Objective: To ananlyze the chemical constituents of the volatile oil from Sweet Broomwort Herb in Guangxi and determine their contents. Method: The volatile oil was extracted from Sweet Broomwort Herb by steam distillation, the amount of the components from the volatile oil was separated and identified by CC-MS, and the relative content of each component was calculated by area normalization method. Result: Fourty nine compounds were separated by GC and 30 of them were identified, which accounted for 93. 97% of volatile oil. The major components were 2-pentadecanone, 6, 10, 14-trimethyl- ( 19.75%), caryophyllene ( 15.33%), alpha. -caryophyllene (10

  5. Evaluation of semi-generic PBTK modeling for emergency risk assessment after acute inhalation exposure to volatile hazardous chemicals

    NARCIS (Netherlands)

    Olie, J. Daniël N; Bessems, Jos G.; Clewell, Harvey J.; Meulenbelt, Jan; Hunault, Claudine C.

    2015-01-01

    BACKGROUND: Physiologically Based Toxicokinetic Models (PBTK) may facilitate emergency risk assessment after chemical incidents with inhalation exposure, but they are rarely used due to their relative complexity and skill requirements. We aimed to tackle this problem by evaluating a semi-generic PBT

  6. Stability and `volatility ` of element 104 oxychloride

    Energy Technology Data Exchange (ETDEWEB)

    Eichler, B.; Gaeggeler, H.W. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-09-01

    The formation enthalpies {Delta}H{sup *} of solid and gaseous oxychlorides of element 104 from free atoms were estimated by extrapolation. Stability and volatility of these compounds are compared to those of the homologous and neighbouring elements in the periodic system. It can be supposed that in a gas adsorption chromatographic process with oxygen containing chlorinating carrier gas the transport with the carrier gas flow occurs in the chemical state 104Cl{sub 4}. Only in the absorbed state the compound 104OCl{sub 2} is formed. (author) 1 fig., 3 refs.

  7. Melt and Chemical Transport in the Mantle: Insights from Deglaciation-Induced Melting Perturbations in Iceland

    Science.gov (United States)

    Eason, D. E.; Ito, G.; Sinton, J. M.

    2011-12-01

    Eruptive products represent a time-averaged view of the melting region and melt migration processes, making numerous fundamental parameters of the melt system difficult to constrain. Temporal and spatial variations in melting provide potential windows into this obscure region of the Earth by preferentially sampling melts from different regions of the mantle or mixing melts over different length-scales. We present a newly extended geochemical time series from the Western Volcanic Zone (WVZ) of Iceland, which experienced a short-lived melting perturbation due to glacial unloading during the last major deglaciation (~15-10 ka). Glacial unloading during this period led to increased degrees of melting particularly in the shallow mantle, which is manifest as an observed increase in volcanic production up to 30 times the steady-state value, decreased levels of highly to moderately incompatible element ratios (e.g., a 35-50% decrease in Nb/Y, with the greatest change occurring in the northernmost WVZ), and elevated SiO2 and CaO concentrations (~0.8 wt. % and ~1.9 wt. % increase in average oxide concentrations respectively) during and immediately following deglaciation. Although eruptive productivity returns to steady-state values within ~3000 yr following deglaciation, the incompatible element concentrations in erupted lavas gradually increase throughout the post-glacial period. We exploit this short-lived melting perturbation to examine and constrain knowledge of fundamental characteristics of melt generation and transport, including mantle permeability, melt ascent rates, depth-dependent melting functions (dF/dP), and the nature of chemical transport and melt mixing in the system. Using conservation equations describing the generation and porous flow of melt in a viscous matrix, we model melt migration in the mantle during and after ice sheet removal, as well as trace element transport for both equilibrium and disequilibrium transport end members. The predicted

  8. Impact of fluid-rock chemical interactions on tracer transport in fractured rocks.

    Science.gov (United States)

    Mukhopadhyay, Sumit; Liu, H-H; Spycher, N; Kennedy, B M

    2013-11-01

    In this paper, we investigate the impact of chemical interactions, in the form of mineral precipitation and dissolution reactions, on tracer transport in fractured rocks. When a tracer is introduced in fractured rocks, it moves through the fracture primarily by advection and it also enters the stagnant water of the surrounding rock matrix through diffusion. Inside the porous rock matrix, the tracer chemically interacts with the solid materials of the rock, where it can precipitate depending on the local equilibrium conditions. Alternatively, it can be dissolved from the solid phase of the rock matrix into the matrix pore water, diffuse into the flowing fluids of the fracture and is advected out of it. We show that such chemical interactions between the fluid and solid phases have significant impact on tracer transport in fractured rocks. We invoke the dual-porosity conceptualization to represent the fractured rocks and develop a semi-analytical solution to describe the transient transport of tracers in interacting fluid-rock systems. To test the accuracy and stability of the semi-analytical solution, we compare it with simulation results obtained with the TOUGHREACT simulator. We observe that, in a chemically interacting system, the tracer breakthrough curve exhibits a pseudo-steady state, where the tracer concentration remains more or less constant over a finite period of time. Such a pseudo-steady condition is not observed in a non-reactive fluid-rock system. We show that the duration of the pseudo-state depends on the physical and chemical parameters of the system, and can be exploited to extract information about the fractured rock system, such as the fracture spacing and fracture-matrix interface area.

  9. Oxygenated volatile organic carbon in the western Pacific convective center: ocean cycling, air–sea gas exchange and atmospheric transport

    Directory of Open Access Journals (Sweden)

    C. Schlundt

    2017-09-01

    Full Text Available A suite of oxygenated volatile organic compounds (OVOCs – acetaldehyde, acetone, propanal, butanal and butanone were measured concurrently in the surface water and atmosphere of the South China Sea and Sulu Sea in November 2011. A strong correlation was observed between all OVOC concentrations in the surface seawater along the entire cruise track, except for acetaldehyde, suggesting similar sources and sinks in the surface ocean. Additionally, several phytoplankton groups, such as haptophytes or pelagophytes, were also correlated to all OVOCs, indicating that phytoplankton may be an important source of marine OVOCs in the South China and Sulu seas. Humic- and protein-like fluorescent dissolved organic matter (FDOM components seemed to be additional precursors for butanone and acetaldehyde. The measurement-inferred OVOC fluxes generally showed an uptake of atmospheric OVOCs by the ocean for all gases, except for butanal. A few important exceptions were found along the Borneo coast, where OVOC fluxes from the ocean to the atmosphere were inferred. The atmospheric OVOC mixing ratios over the northern coast of Borneo were relatively high compared with literature values, suggesting that this coastal region is a local hotspot for atmospheric OVOCs. The calculated amount of OVOCs entrained into the ocean seemed to be an important source of OVOCs to the surface ocean. When the fluxes were out of the ocean, marine OVOCs were found to be enough to control the locally measured OVOC distribution in the atmosphere. Based on our model calculations, at least 0.4 ppb of marine-derived acetone and butanone can reach the upper troposphere, where they may have an important influence on hydrogen oxide radical formation over the western Pacific Ocean.

  10. Changes in physico-chemical and volatile aroma compound composition of Gewürztraminer wine as a result of late and ice harvest.

    Science.gov (United States)

    Lukić, Igor; Radeka, Sanja; Grozaj, Nikola; Staver, Mario; Peršurić, Đordano

    2016-04-01

    To investigate the changes in physico-chemical and aroma composition after late and ice harvest, Gewürztraminer wines were subjected to standard, enzymatic and GC/MS analysis. Late harvest (LHGW) and ice wines (IHGW) contained more sugars, extract and volatile acidity than standard wines (SGW). IHGW had elevated glycerol and gluconic acid amounts. LHGW was richer in monoterpenol oxides, β-damascenone, 1-octen-3-ol, acetates, ethyl cinnamate and 4-vinylguaiacol than SGW. IHGW contained even higher amounts, with increased citronellol, acetaldehyde, ethyl acetate, dicarboxylic acids esters, benzenoids, furans and acetals, and reduced fermentation aroma compounds. Based on odour activity values, the strongest odorants in SGW were fruity esters. In LHGW the impact of esters increased, while in IHGW cis-rose oxide, β-damascenone and 1,1-diethoxyethane emerged as the most potent. Fruity and sweet were the dominant aroma compound series in SGW and LHGW, but in IHGW declined, while terpenic, floral, chemical, pungent and ripe fruit aroma compound series increased.

  11. Chemical Profile of the Volatile Oil from the Leaves of Erythroxylum deciduum A. St.-Hil. (Erythroxylaceae, Collected in Goiânia, Goiás

    Directory of Open Access Journals (Sweden)

    Giuliana Muniz Vila Verde

    2016-06-01

    Full Text Available The Erythroxylum (Erythroxylaceae genus has about 130 species, which can be found in forest environments and cerrado. Studies with Erythroxylum species led to the isolation of secondary metabolites such as flavonóides, alkaloids, tannins, terpenes and phenylpropanoids that exhibit anti-oxidant activity, anti-carcinogenic, anti-inflammatory activity among others to be operated with pharmaceutical purposes. In order to contribute to the chemical elucidation of Erythroxylum genus, this research aimed to evaluate the composition of the essential oil from the leaves of E. deciduum A. St.-Hil. The botanical material was collected in the peri-urban area of the city of Goiânia, Goiás, Brazil, it was identified and had a voucher specimen deposited in the Herbarium of the State University of Goiás. The essential oil extraction was performed by hydrodistillation adapted by Clevenger. The essential oil chemical composition was determined by gas chromatography-mass spectrometry (GC/ MS. The species studied showed as major components: himachalol (3.49%, sandaracopimarinal (4.87%, ethyl 8cedren-13-ol (5.65% and ternina (6.37% whose description on the literature, points to the antimicrobial and allelopathic activity. Thus, These volatile components may be viable in obtaining bioproducts or as prototypes in the synthesis of compounds of pharmacotherapeutic, food and agricultural interest.

  12. Analysis of Chemical Constituents of Volatile Oils from Small Leaves Ku-Ding-Cha%小叶苦丁茶挥发油成分分析

    Institute of Scientific and Technical Information of China (English)

    武宏伟; 赵丽元; 郑宜婷; 相婷; 李银

    2012-01-01

    [ Objective ] To compare the chemical components of volatile oil from small leaves Ku-Ding-Cha which belonged to the family Oleaceae. [Method] Volatile oils of small leaves Ku-Ding-Cha in different production areas were extracted hy the technique of steam distillation; then,the components of volatile oils were analyzed by gas chromalography mass spectrometry (GC-MS). [Result] A total of 55 compounds were identified. There was great similarity in the old leaves and buds of Ku-Ding-Cha in different batches. Linalool had the highest content (48.34% -79.25% ) ; α-terpineol, geraniol and nerol had relatively high content. [Conclusion] This research provided scientific references for the quality control and reasonable utilization of the small leaves Ku-Ding-Cha.%[目的]分析比较不同品种或产地木犀科小叶苦丁茶老叶及芽中挥发油成分的异同.[方法]采用水蒸气蒸馏法分别对不同品种或产地的小叶苦丁茶中的挥发油进行提取,利用气质联用技术分析所提取的挥发油成分.[结果]共鉴定55个化合物,7个不同批次小叶苦丁茶老叶及芽中的成分具有较大的相似性,相对含量最高的均为以芳樟醇(48.34%~79.25%)为主的单萜类成分,其他含量较高的成分有α-松油醇、香叶醇何橙花醇等.[结论]该方法为小叶苦丁茶的质量控制和资源合理开发利用提供了科学依据.

  13. Evaluation of soil-gas transport of organic chemicals into residential buildings: Final report

    Energy Technology Data Exchange (ETDEWEB)

    Hodgson, A.T.; Garbesi, K.; Sextro, R.G.; Daisey, J.M.

    1988-06-01

    This investigation consisted of theoretical, laboratory, and field study phases with the overall objective of determining the importance of pressure-driven flow of soil gas in the transport of volatile organic compounds (VOC) from soil into a house. In the first phase, the mechanisms of advection, diffusion, and retardation of VOC in soil were evaluated. Using the theory of fluid mechanics and empirical for equilibrium partitioning of VOC among gas, aqueous, and solid phase of soil, a one-dimensional advection-diffusion equation or the transport of gas-phase VOC through soil was developed. An experimental apparatus and method were developed for the direct observation of pressure-driven transport of VOC through soil under controlled laboratory conditions. The retardation of sulfur hexafluoride (SF/sub 6/) and hexafluorobenzene with respect to the flow of the bulk gas was measured in soil-column experiments using different soils and soil-moisture conditions. The results were in good agreement with theoretical predictions. Since SF/sub 6/ was not lost by sorption to soil, it was selected for use as a tracer gas in the field study to study the advective flow of soil gas. The overall objective of the investigation was directly addressed by the field study. This study was conducted at a house which has a basement and which was located adjacent to a covered municipal landfill. The soil at the site was characterized, pressure coupling between the basement and surrounding soil was measured, the entry rate of soil gas as a function of basement depressurization was measured, and VOC in soil gas, indoor air and outdoor air were quantified. 46 refs., 18 figs., 11 tabs.

  14. The synergistic effect of ultrasound and chemical penetration enhancers on chorioamnion mass transport.

    Science.gov (United States)

    Azagury, Aharon; Khoury, Luai; Adato, Yair; Wolloch, Lior; Ariel, Ilana; Hallak, Mordechai; Kost, Joseph

    2015-02-28

    In our previous study we proposed the use of chemical penetration enhancers for noninvasive detection of fetus abnormalities that can also be utilized for direct fetal drug delivery. In an attempt to further increase the mass transport rate across the amniotic membrane, thus shortening the procedure and improving the applicability of the proposed procedure, the effect and mechanism of combining ultrasound exposure with chemical penetration enhancers' application were assessed. The combined effect was evaluated in vitro on post-delivery human amniotic membrane and ex vivo on rat's whole amniotic sac. Ultrasound effect has been assessed by dye experiments using a customized image analysis program. Additional insights of ultrasound effect's mechanism on biological membranes are presented. Previously we have determined that chemical penetration enhancers affect the fetal membranes via two mechanisms termed as 'extractors' and 'fluidizers'. In this study, we found that combining ultrasound with a 'fluidizer' CPE (e.g. bupivacaine) results in a synergistic enhancement (90-fold) of fetal membrane's mass transport, while combining ultrasound with 'extractors' (e.g. ethanol and NMP) results in an antagonistic effect. The combined procedure is faster and gain greater accuracy than the applications of sole chemical penetration enhancers.

  15. A Simultaneous Analytical Method to Profile Non-Volatile Components with Low Polarity Elucidating Differences Between Tobacco Leaves Using Atmospheric Pressure Chemical Ionization Mass Spectrometry Detection

    Directory of Open Access Journals (Sweden)

    Ishida Naoyuki

    2016-04-01

    Full Text Available A comprehensive analytical method using liquid chromatography atmospheric pressure chemical ionization mass spectrometry detector (LC/APCI-MSD was developed to determine key non-volatile components with low polarity elucidating holistic difference among tobacco leaves. Nonaqueous reversed-phase chromatography (NARPC using organic solvent ensured simultaneous separation of various components with low polarity in tobacco resin. Application of full-scan mode to APCI-MSD hyphenated with NARPC enabled simultaneous detection of numerous intense product ions given by APCI interface. Parameters for data processing to filter, feature and align peaks were adjusted in order to strike a balance between comprehensiveness and reproducibility in analysis. 63 types of components such as solanesols, chlorophylls, phytosterols, triacylglycerols, solanachromene and others were determined on total ion chromatograms according to authentic components, wavelength spectrum and mass spectrum. The whole area of identified entities among the ones detected on total ion chromatogram reached to over 60% and major entities among those identified showed favorable linearity of determination coefficient of over 0.99. The developed method and data processing procedure were therefore considered feasible for subsequent multivariate analysis. Data matrix consisting of a number of entities was then subjected to principal component analysis (PCA and hierarchical clustering analysis. Cultivars of tobacco leaves were distributed far from each cultivar on PCA score plot and each cluster seemed to be characterized by identified non-volatile components with low polarity. While fluecured Virginia (FCV was loaded by solanachromene, phytosterol esters and triacylglycerols, free phytosterols and chlorophylls loaded Burley (BLY and Oriental (ORI respectively. Consequently the whole methodology consisting of comprehensive method and data processing procedure proved useful to determine key

  16. Variabilidade química de compostos orgânicos voláteis e semivoláteis de populações nativas de Maytenus ilicifolia Chemical variability of volatile and semi-volatile organic compounds in native populations of Maytenus ilicifolia

    Directory of Open Access Journals (Sweden)

    Altemir José Mossi

    2010-01-01

    Full Text Available This work is focused on the chemical distribution of volatile and semi-volatile compounds of 18 native populations of Maytenus ilicifolia collected all over Brazil. The extracts of bulk samples (30 plants of each population were obtained by supercritical CO2 extraction technique, and analyzed by GC/MS. The quantification of compounds (phytol, squalene, vitamin E, limonene, stigmasterol, friedelan-3-ol, friedelin, fridelan-3-one, palmitic acid and geranyl acetate showed significant variations within the different populations, which could be related tom microclimate characteristics.

  17. Anthropogenic non-methane volatile hydrocarbons at Mt. Cimone (2165 m a.s.l., Italy): Impact of sources and transport on atmospheric composition

    Science.gov (United States)

    Lo Vullo, Eleonora; Furlani, Francesco; Arduini, Jgor; Giostra, Umberto; Graziosi, Francesco; Cristofanelli, Paolo; Williams, Martin L.; Maione, Michela

    2016-09-01

    To advance our understanding of the factors that affect pollution in mountainous areas, long-term, high frequency measurements of thirteen Non Methane Volatile Organic Compounds (NMVOCs) have been carried out at the atmospheric observatory on the top of Mt. Cimone (2165 m a.s.l.), whose location is ideal for sampling both aged air masses representing the regional background and polluted air masses coming from nearby sources of anthropogenic pollution. An analysis of the NMVOC time series available at Mt. Cimone during 2010-2014 was used to examine the influence of transport processes on NMVOC atmospheric composition and to derive information on the emission sources. We performed a multifactor principal component analysis whose results allowed us to identify the source categories emitting the NMVOCs measured at Mt. Cimone as well as to assess transport ranges in winter and summer. Aged air masses, due to long-range transport and related to vehicular traffic exhaust emissions accounted for 78% of the NMVOC variability in winter and 62% in summer, whereas evaporative emissions, likely to be associated with fresh emissions from nearby sources, accounted for 12% of the NMVOC variability and 24% in winter and summer, respectively. Such results have been confirmed by a further analysis in which the NMVOC variability as a function of their atmospheric lifetimes has been evaluated. The ratios of alkane isomers potentially provides a metric to investigate seasonal changes in NMVOCs composition and in the emission fields of butanes and pentanes, suggesting that during the summer the butanes are originating mainly from the European domain and that for pentanes non-anthropogenic sources may be contributing to the measured concentrations.

  18. Assessing the distribution of volatile organic compounds using land use regression in Sarnia, "Chemical Valley", Ontario, Canada

    OpenAIRE

    Luginaah Isaac N; Atari Dominic

    2009-01-01

    Abstract Background Land use regression (LUR) modelling is proposed as a promising approach to meet some of the challenges of assessing the intra-urban spatial variability of ambient air pollutants in urban and industrial settings. However, most of the LUR models to date have focused on nitrogen oxides and particulate matter. This study aimed at developing LUR models to predict BTEX (benzene, toluene, ethylbenzene, m/p-xylene and o-xylene) concentrations in Sarnia, 'Chemical Valley', Ontario,...

  19. Volatile Organic Chemicals in the Rhizosphere of Barley, and their Role on the Foraging Behavior of Wireworms (Coleoptera: Elateridae)

    OpenAIRE

    Barsics, Fanny

    2015-01-01

    Many species of wireworms, the larvae of click beetles (Coleoptera: Elateridae), are known as worldwide belowground pests of a large range of crops including cereals. Pesticide based agricultural practices seem to have allowed significant population reduction in the past, but there is an increasing need for alternative control methods. In the first Chapter of this work, we review the current knowledge concerning 1) Integrated Pest Management (IPM) of wireworms and 2) their chemical ecology. T...

  20. Chemical diversity of organic volatiles among comets: An emerging taxonomy and implications for processes in the proto-planetary disk

    Science.gov (United States)

    Mumma, Michael J.

    2008-10-01

    As messengers from the early Solar System, comets contain key information from the time of planet formation and even earlier some may contain material formed in our natal interstellar cloud. Along with water, the cometary nucleus contains ices of natural gases (CH4, C2H6), alcohols (CH3OH), acids (HCOOH), embalming fluid (H2CO), and even anti-freeze (ethylene glycol). Comets today contain some ices that vaporize at temperatures near absolute zero (CO, CH4), demonstrating that their compositions remain largely unchanged after 4.5 billion years. By comparing their chemical diversity, several distinct cometary classes have been identified but their specific relation to chemical gradients in the proto-planetary disk remains murky. How does the compositional diversity of comets relate to nebular processes such as chemical processing, radial migration, and dynamical scattering? No current reservoir holds a unique class, but their fractional abundance can test emerging dynamical models for origins of the scattered Kuiper disk, the Oort cloud, and the (proposed) main-belt comets. I will provide a simplified overview emphasizing what we are learning, current issues, and their relevance to the subject of this Symposium.

  1. Volatile selenium flux from the great Salt Lake, Utah

    Science.gov (United States)

    Diaz, X.; Johnson, W.P.; Oliver, W.A.; Naftz, D.L.

    2009-01-01

    The removal mechanisms that govern Se concentrations in the Great Salt Lake are unknown despite this terminal lake being an avian habitat of hemispheric importance. However, the volatilization flux of Se from the Great Salt Lake has not been previously measured due to challenges of analysis in this hypersaline environment This paper presents results from recent field studies examining the spatial distribution of dissolved volatile Se (areally and with depth) in the south arm (main body) of the Great Salt Lake. The analyses involved collection of dissolved volatile Se in a cryofocusing trap system via sparging with helium. The cryotrapped volatile Se was digested with nitric acid and analyzed by inductively coupled plasma mass spectrometry (ICP-MS). Results show concentrations of dissolved volatile Se that increase with depth in the shallow brine, suggesting that phytoplankton in the open waters and bioherms in shallow sites (transport models corrected to simulate the highly saline environment of the south arm of the Great Salt Lake. The estimated annual flux of volatile Se was 1455 kg/year within a range from 560 to 3780 kg Se/year for the 95% confidence interval and from 970 to 2180 kg Se/year within the 68% confidence interval. ?? 2009 American Chemical Society.

  2. Budget of tropospheric ozone during TOPSE from two chemical transport models

    Science.gov (United States)

    Emmons, L. K.; Hess, P.; Klonecki, A.; Tie, X.; Horowitz, L.; Lamarque, J.-F.; Kinnison, D.; Brasseur, G.; Atlas, E.; Browell, E.; Cantrell, C.; Eisele, F.; Mauldin, R. L.; Merrill, J.; Ridley, B.; Shetter, R.

    2003-04-01

    The tropospheric ozone budget during the Tropospheric Ozone Production about the Spring Equinox (TOPSE) campaign has been studied using two chemical transport models (CTMs): HANK and the Model of Ozone and Related chemical Tracers, version 2 (MOZART-2). The two models have similar chemical schemes but use different meteorological fields, with HANK using MM5 (Pennsylvania State University, National Center for Atmospheric Research Mesoscale Modeling System) and MOZART-2 driven by European Centre for Medium-Range Weather Forecasts (ECMWF) fields. Both models simulate ozone in good agreement with the observations but underestimate NOx. The models indicate that in the troposphere, averaged over the northern middle and high latitudes, chemical production of ozone drives the increase of ozone seen in the spring. Both ozone gross chemical production and loss increase greatly over the spring months. The in situ production is much larger than the net stratospheric input, and the deposition and horizontal fluxes are relatively small in comparison to chemical destruction. The net production depends sensitively on the concentrations of H2O, HO2 and NO, which differ slightly in the two models. Both models underestimate the chemical production calculated in a steady state model using TOPSE measurements, but the chemical loss rates agree well. Measures of the stratospheric influence on tropospheric ozone in relation to in situ ozone production are discussed. Two different estimates of the stratospheric fraction of O3 in the Northern Hemisphere troposphere indicate it decreases from 30-50% in February to 15-30% in June. A sensitivity study of the effect of a perturbation in the vertical flux on tropospheric ozone indicates the contribution from the stratosphere is approximately 15%.

  3. Internal Domains of Natural Porous Media Revealed: Critical Locations for Transport, Storage, and Chemical Reaction

    Energy Technology Data Exchange (ETDEWEB)

    Zachara, John M.; Brantley, Susan L.; Chorover, Jon D.; Ewing, Robert P.; Kerisit, Sebastien N.; Liu, Chongxuan; Perfect, E.; Rother, Gernot; Stack, Andrew G.

    2016-03-16

    Internal pore domains exist within rocks, lithic fragments, subsurface sediments and soil aggregates. These domains, which we term internal domains in porous media (IDPM), contain a significant fraction of their porosity as nanopores, dominate the reactive surface area of diverse porous media types, and are important locations for chemical reactivity and hydrocarbon storage. Traditionally difficult to interrogate, advances in instrumentation and imaging methods are providing new insights on the physical structures and chemical attributes of IDPM. In this review we: discuss analytical methods to characterize IDPM, evaluate what has been learned about their size distributions, connectivity, and extended structures; determine whether they exhibit unique chemical reactivity; and assess potential for their inclusion in reactive transport models. Three key findings are noteworthy. 1) A combination of methods now allows complete characterization of the porosity spectrum of natural materials and its connectivity; while imaging microscopies are providing three dimensional representations of the interconnected pore network. 2) Chemical reactivity in pores <10 nm is expected to be different from micro and macropores, yet research performed to date is inconclusive on the nature, direction, and magnitude of effect. 3) Existing continuum reactive transport models treat IDPM as a sub-grid feature with average, empirical, scale-dependent parameters; and are not formulated to include detailed information on pore networks. Overall we find that IDPM are key features controlling hydrocarbon release from shales in hydrofracking systems, organic matter stabilization and recalcitrance in soil, weathering and soil formation, and long term inorganic and organic contaminant behavior in the vadose zone and groundwater. We conclude with an assessment of impactful research opportunities to advance understanding of IDPM, and to incorporate their important effects in reactive transport models

  4. Two-stage bottom-up tiered approach combining several alternatives for identification of eye irritation potential of chemicals including insoluble or volatile substances.

    Science.gov (United States)

    Hayashi, Kazuhiko; Mori, Taeko; Abo, Takayuki; Ooshima, Kenichi; Hayashi, Takumi; Komano, Tomoko; Takahashi, Yutaka; Sakaguchi, Hitoshi; Takatsu, Akihiko; Nishiyama, Naohiro

    2012-10-01

    For the assessment of eye irritation, one alternative test may not completely replace the rabbit Draize test. In the present study, we examined the predictive potential of a tiered approach analyzing the results from several alternatives (i.e., the Short Time Exposure (STE) test, the EpiOcular assay, the Hen's Egg Test-Chorioallantoic Membrane (HET-CAM) assay and the Bovine Corneal Opacity and Permeability (BCOP) assay) for assessing Globally Harmonized System (GHS) eye irritation categories. Fifty-six chemicals including alcohols, surfactants, and esters were selected with a balanced GHS category and a wide range of chemical classes. From a standpoint of both assessable sample numbers and predictive accuracy, the more favorable tiered approach was considered to be the two-stage bottom-up tiered approach combining the STE test, the EpiOcular assay followed by the BCOP assay (accuracy 69.6%, under prediction rate 8.9%). Moreover, a more favorable predictive capacity (accuracy 71.4%, under prediction rate 3.6%) was obtained when high volatile alcohols/esters with vapor pressures >6 kilopascal (kPa) at 25°C were evaluated with EpiOcular assay instead of the STE test. From these results, the two-stage bottom-up tiered approach combining the STE test, the EpiOcular assay followed by the BCOP assay might be a promising method for the classification of GHS eye irritation category (Not classified (NC), Category 2 (Cat. 2), and Category 1 (Cat. 1)) for a wide range of test chemicals regardless of solubility. Copyright © 2012 Elsevier Ltd. All rights reserved.

  5. Study of Volatile Chemical Constituents in Different Parts of Picrasma quassioides%苦木不同部位挥发性化学成分研究

    Institute of Scientific and Technical Information of China (English)

    杨再波; 郭治友; 龙成梅; 毛海立; 孙成斌

    2011-01-01

    目的:应用气相色谱-质谱法(GC-MS)分析苦木不同部位的挥发性化学成分.方法:采用微波辅助顶空固相微萃取技术分别提取苦木叶柄、叶和枝的主要挥发性化学成分,用气相色谱-质谱法与Kovats色谱保留指数相结合进行定性定量分析.结果:从苦木的叶柄、叶片和枝中分别鉴定出84,76,60个组分,分别占挥发油总峰面积的97.247%,97.179%,97.141%,在叶柄中主要成分香芹酚(5.201%),麝香草酚(6.185%),反式-丁香烯(6.562%),α-佛手柑油烯(6.295%),反-β-金合欢烯(5.088%),枯茗醇(10.807%),β-甜没药烯(6.136%).叶片中主要成分是反式-丁香烯(7.017%),α-佛手柑油烯(7.848%),反-β-金合欢烯(8.297%),枯茗醇(10.728%),β-甜没药烯(7-150%),(-)-石竹烯氧化物(5.094%).而在枝中主要是反式-丁香烯(5.530%,α-佛手柑油烯(9.997%),反-β-金合欢烯(7.994%),枯茗醇(15.416%),β-甜没药烯(12.733%).结论:苦木叶柄、叶和枝所含挥发性成分差异较大.%Objective:To analyze and compare the volatile constituents which were extracted from the different parts of Picrasna quassioides . Method:The volatile components were extracted from the different parts of P.quassioides by the methods of MAE-HS-SPME and the chemical components of them were identified by GC-MS and Kovats retention index. Result: Eight-four volatile constituents in the petiole,76 in the leaf blade and 60 in the branch of P. quassioides were separated and identified, Accounting for 97. 247% ,97. 179% and 97. 141% of the total peak areas,respectively. Which is the main component in petiole carvacrol(5.201% ) ,thymol(6. 185% ) ,transcaryophyllene ( 6.562% ) , alpha-bergamotene ( 6. 295% ) , trans-beta-farnesene ( 5. 088% ), cuminol ( 10. 807% ),beta-bisabolene 6. 136% ). And in the leaf blade trans-caryophyllene ( 7. 017% ) , alpha-bergamotene ( 7. 848% ),trans-beta-farnesene ( 8.297% ) , cuminol ( 10. 728% ) , beta-bisabolene ( 7. 150

  6. Chasing volatility

    DEFF Research Database (Denmark)

    Caporin, Massimiliano; Rossi, Eduardo; Santucci de Magistris, Paolo

    The realized volatility of financial returns is characterized by persistence and occurrence of unpreditable large increments. To capture those features, we introduce the Multiplicative Error Model with jumps (MEM-J). When a jump component is included in the multiplicative specification, the condi...... models, the introduction of the jump component provides a sensible improvement in the fit, as well as for in-sample and out-of-sample volatility tail forecasts....

  7. Volatility Risk

    OpenAIRE

    Zhiguang Wang

    2009-01-01

    Classical capital asset pricing theory tells us that riskaverse investors would require higher returns to compensate for higher risk on an investment. One type of risk is price (return) risk, which reflects uncertainty in the price level and is measured by the volatility (standard deviation) of asset returns. Volatility itself is also known to be random and hence is perceived as another type of risk. Investors can bear price risk in exchange for a higher return. But are investors willing to p...

  8. Constitutive Relations for Reactive Transport Modeling: Effects of Chemical Reactions on Multi-Phase Flow Properties

    Science.gov (United States)

    Zhang, S.; Liu, H. H.; van Dijke, M. I.; Geiger, S.; Agar, S. M.

    2016-12-01

    The relationship between flow properties and chemical reactions is key to modeling subsurface reactive transport. This study develops closed-form equations to describe the effects of mineral precipitation and dissolution on multiphase flow properties (capillary pressure and relative permeabilities) of porous media. The model accounts for the fact that precipitation/dissolution only takes place in the water-filled part of pore space. The capillary tube concept was used to connect pore-scale changes to macroscopic hydraulic properties. Precipitation/dissolution induces changes in the pore radii of water-filled pores and consequently in the pore-size distribution. The updated pore-size distribution is converted back to a new capillary pressure-water saturation relation from which the new relative permeabilities are calculated. Pore network modeling is conducted on a Berea sandstone to validate the new continuum-scale relations. The pore network modeling results are satisfactorily predicted by the new closed-form equations. Currently the effects of chemical reactions on flow properties are represented as a relation between permeability and porosity in reactive transport modeling. Porosity is updated after chemical calculations from the change of mineral volumes, then permeability change is calculated from the porosity change using an empirical permeability-porosity relation, most commonly the Carman-Kozeny relation, or the Verma-Pruess relation. To the best of our knowledge, there are no closed-form relations available yet for the effects of chemical reactions on multi-phase flow properties, and thus currently these effects cannot be accounted for in reactive transport modeling. This work presents new constitutive relations to represent how chemical reactions affect multi-phase flow properties on the continuum scale based on the conceptual model of parallel capillary tubes. The parameters in our new relations are either pre-existing input in a multi-phase flow

  9. A multimedia fate and chemical transport modeling system for pesticides: I. Model development and implementation

    Energy Technology Data Exchange (ETDEWEB)

    Li Rong; Yang Fuquan; Sloan, James J [Department of Earth and Environmental Sciences, University of Waterloo, Waterloo, ON N2L 3G1 (Canada); Scholtz, M Trevor, E-mail: sloanj@connect.uwaterloo.ca [ORTECH Environmental, 2395 Speakman Drive, Mississauga, ON L5K 1B3 (Canada)

    2011-07-15

    We have combined the US EPA MM5/MCIP/SMOKE/CMAQ modeling system with a dynamic soil model, the pesticide emission model (PEM), to create a multimedia chemical transport model capable of describing the important physical and chemical processes involving pesticides in the soil, in the atmosphere, and on the surface of vegetation. These processes include: agricultural practices (e.g. soil tilling and pesticide application mode); advection and diffusion of pesticides, moisture, and heat in the soil; partitioning of pesticides between soil organic carbon and interstitial water and air; emissions from the soil to the atmosphere; gas-particle partitioning and transport in the atmosphere; and atmospheric chemistry and dry and wet deposition of pesticides to terrestrial and water surfaces. The modeling system was tested by simulating toxaphene in a domain that covers most of North America for the period from 1 January 2000 to 31 December 2000. The results show obvious transport of the pesticide from the heavily contaminated soils in the southern United States and Mexico to water bodies including the Atlantic Ocean, the Gulf of Mexico and the Great Lakes, leading to significant dry and wet deposition into these ecosystems. The spatial distributions of dry and wet depositions differ because of their different physical mechanisms; the former follows the distribution of air concentrations whereas the latter is more biased to the North East due to the effect of precipitation.

  10. A multimedia fate and chemical transport modeling system for pesticides: I. Model development and implementation

    Science.gov (United States)

    Li, Rong; Scholtz, M. Trevor; Yang, Fuquan; Sloan, James J.

    2011-07-01

    We have combined the US EPA MM5/MCIP/SMOKE/CMAQ modeling system with a dynamic soil model, the pesticide emission model (PEM), to create a multimedia chemical transport model capable of describing the important physical and chemical processes involving pesticides in the soil, in the atmosphere, and on the surface of vegetation. These processes include: agricultural practices (e.g. soil tilling and pesticide application mode); advection and diffusion of pesticides, moisture, and heat in the soil; partitioning of pesticides between soil organic carbon and interstitial water and air; emissions from the soil to the atmosphere; gas-particle partitioning and transport in the atmosphere; and atmospheric chemistry and dry and wet deposition of pesticides to terrestrial and water surfaces. The modeling system was tested by simulating toxaphene in a domain that covers most of North America for the period from 1 January 2000 to 31 December 2000. The results show obvious transport of the pesticide from the heavily contaminated soils in the southern United States and Mexico to water bodies including the Atlantic Ocean, the Gulf of Mexico and the Great Lakes, leading to significant dry and wet deposition into these ecosystems. The spatial distributions of dry and wet depositions differ because of their different physical mechanisms; the former follows the distribution of air concentrations whereas the latter is more biased to the North East due to the effect of precipitation.

  11. Corrosion of carbon steel feeders during dilute chemical decontamination of primary heat transport system of PHWRs

    Energy Technology Data Exchange (ETDEWEB)

    Subramanian, H.; Madasamy, P.; Sathyaseelan, V.S.; Krishnamohan, T.V.; Velmurugan, S.; Narasimhan, S.V. [Water and Steam Chemistry Division, BARC Facilities, Kalpakkam, Tamilnadu (India)

    2012-01-15

    Carbon steel feeders in the primary heat transport system of pressurized heavy water reactors (PHWRs) show significant wall thinning due to flow accelerated corrosion (FAC). This is of great concern, as the wear rate in certain locations exceeds the corrosion allowance by design. This necessitates periodic measurement of wall thickness and in some cases even mid course enmasse replacement of feeders. While analyzing the data on wall thicknesses and in arriving at the wall thinning rate during operation of the reactor, sufficient care has to be taken to account for the wall thinning occurring during full system chemical decontamination campaign which is carried out occasionally to reduce dose rates during reactor shut down. Chemical decontamination of primary heat transport system is carried out using a mixture of organic acids at a total concentration of about 0.1 g/L and at 85 C. The results of experiments carried out under simulated conditions for estimating the wall thinning occurring in carbon steel feeder elbow during dilute chemical decontamination are described in this work. The corrosion rates are quantified. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Chemical Characterization and Acetylcholinesterase Inhibition Potential of Volatile Components of Aerial Parts of Pluchea lanceolata (DC. Oliv. & Hiern

    Directory of Open Access Journals (Sweden)

    Pooja Srivastava

    2015-06-01

    Full Text Available Pluchea lanceolata (DC. Oliv. & Hiern (Rasana is an important medicinal plant due to its usage in number of Ayurvedic formulations. First time, chemical composition of essential oil from the aerial part of P. lanceolata was analyzed by gas chromatography-mass spectrometry (GC-MS and NMR spectroscopy. Ex-vivo cholinesterase inhibitory activity of the essential oil was also evaluated using mouse brain homogenate. The major components were linalool (32.2%, β-caryophyllene (8.5%, α-terpineol (8.0%, spathulenol (7.4%, linalylacetate (5.6%, naphthalene, 1,6-dimethyl-4-(1-methylethyl- (4.3%, α-copaene (3.6%, epi-cubebol (3.6% and trans-α-bergamontene (3.1%. The experimental results showed that hydrodistilate of P. lanceolata significantly inhibited acetylcholinesterase activity (IC 50 value 2.54 ± 0.03 µg/mL.

  13. An analytical model for volatile organic compound transport through a composite liner consisting of a geomembrane, a GCL, and a soil liner.

    Science.gov (United States)

    Xie, Haijian; Jiang, Yuansheng; Zhang, Chunhua; Feng, Shijin

    2015-02-01

    An analytical model for volatile organic compounds (VOCs) transport through a composite liner consisting of a geomembrane (GM), a geosynthetic clay liner (GCL), and a soil liner (SL) was developed for the assessment of the performance of this triple liner system. Both advection through the defects of GM and diffusion in the intact GM were considered in the model, and dimensionless analytical solution was obtained. The soil concentration profiles obtained by the proposed analytical solution have a good agreement with those obtained by the finite-layer-based software POLLUTE v7. The effects of leachate head, length of the connected wrinkles, and the interface transmissivity of GM/GCL on the breakthrough curves of the liner system were then investigated. Results show that the 30-year base flux of the liner system for the case with leachate head = 10 m and length of the connected wrinkles = 1,000 m can be over 60 times greater than that of the pure diffusion case. The length of the connected wrinkles of the GM has greater influence on the base flux of the liner system than on the base concentration. The interface transmissivity has negligible effect on the solute breakthrough curves of the liner system for relatively low values of the length of the connected wrinkles (e.g., liners.

  14. Analysis on Chemical Components of Volatile Oil in Wisteria Pods with GC/MS%气相色谱/质谱法分析紫藤荚挥发油化学成分

    Institute of Scientific and Technical Information of China (English)

    金振国; 刘萍; 王香婷

    2012-01-01

    With the purpose of developing and using wisteria pods,its chemical componen!s of volatile oil is analysed. The volatile oil in wisteria pods was extracted by steam distillation. The components of volatile oil was separated and structurally identified by gas chromatography/mass spectrometry, the relative contents of the components with the peak-area normalization method in gas chromatography. 14 compounds have been identified from the volatile oil of wisteria pods, accounting 87.49% of total volatile oil. The principal constituents of the volatile oil is 3-methyl-oxiran-2-yl-methanol,Others are the acetic ether, acetic acid,benzoic aldehyde,etc.There exist great differences in constutients of volatile oil in pods and flwours of wisteria%研究了紫藤荚挥发油的化学成分,为其开发利用奠定基础。用水蒸汽蒸馏法从紫藤荚中提取挥发油,用气相色谱-质谱联用分析法进行成分分析,用色谱峰面积归一化法测定各组分相对含量。结果表明,共鉴定出14种化学成分,占挥发油总量的87.49%,其主要成分为2,3-环氧基-1-丁醇,其它依次是乙酸乙酯、乙酸、苯甲醛等,与文献报道紫藤花挥发油成分差别较大。

  15. Protocal for the measurement of hydrocarbon transport in bacteria

    Science.gov (United States)

    Due to the hydrophobic, volatility, and relatively low aqueous solubility of aliphatic and aromatic hydrocarbons, transport of these chemicals by bacteria has not been extensively studied. These issues make transport assays difficult to carry out, and as a result, strong evidence for the active tran...

  16. Imaging coherent transport in chemical vapor deposition graphene wide constriction by scanning gate microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Chuang, Chiashain; Matsunaga, Masahiro; Ochiai, Yuichi; Aoki, Nobuyuki, E-mail: n-aoki@faculty.chiba-u.jp, E-mail: ctliang@phys.ntu.edu.tw [Graduate School of Advanced Integration Science, Chiba University, Chiba 263-8522 (Japan); Liu, Fan-Hung [Graduate Institute of Applied Physics, National Taiwan University, Taipei 106, Taiwan (China); Woo, Tak-Pong [Department of Physics, National Taiwan University, Taipei 106, Taiwan (China); Lin, Li-Hung [Department of Electrophysics, National Chiayi University, Chiayi 600, Taiwan (China); Oto, Kenichi [Graduate School of Science, Chiba University, Chiba 263-8522 (Japan); Liang, Chi-Te, E-mail: n-aoki@faculty.chiba-u.jp, E-mail: ctliang@phys.ntu.edu.tw [Graduate Institute of Applied Physics, National Taiwan University, Taipei 106, Taiwan (China); Department of Physics, National Taiwan University, Taipei 106, Taiwan (China)

    2016-03-21

    We use a scanning gate microscopy to perturb coherent transport in chemical vapor deposition (CVD) graphene wide constriction. Particularly, we observe conductance oscillations in the wide constriction region (W ∼ 800 nm) characterized by spatial conductance variations, which imply formation of the nanometer-scale ring structure due to the merged domains and intrinsic grain boundaries. Moreover, additional hot charges from high current can suppress the coherent transport, suggesting that the hot carriers with a wide spreading kinetic energy could easily tunnel merged domains and intrinsic grain boundaries in CVD-grown graphene due to the heating effect, a great advantage for applications in graphene-based interference-type nano-electronics.

  17. REPRESENTING AEROSOL DYNAMICS AND PROPERTIES IN CHEMICAL TRANSPORT MODELS BY THE METHOD OF MOMENTS.

    Energy Technology Data Exchange (ETDEWEB)

    SCHWARTZ, S.E.; MCGRAW, R.; BENKOVITZ, C.M.; WRIGHT, D.L.

    2001-04-01

    Atmospheric aerosols, suspensions of solid or liquid particles, are an important multi-phase system. Aerosols scatter and absorb shortwave (solar) radiation, affecting climate (Charlson et al., 1992; Schwartz, 1996) and visibility; nucleate cloud droplet formation, modifying the reflectivity of clouds (Twomey et al., 1984; Schwartz and Slingo, 1996) as well as contributing to composition of cloudwater and to wet deposition (Seinfeld and Pandis, 1998); and affect human health through inhalation (NRC, 1998). Existing and prospective air quality regulations impose standards on concentrations of atmospheric aerosols to protect human health and welfare (EPA, 1998). Chemical transport and transformation models representing the loading and geographical distribution of aerosols and precursor gases are needed to permit development of effective and efficient strategies for meeting air quality standards, and for examining aerosol effects on climate retrospectively and prospectively for different emissions scenarios. Important aerosol properties and processes depend on their size distribution: light scattering, cloud nucleating properties, dry deposition, and penetration into airways of lungs. The evolution of the mass loading itself depends on particle size because of the size dependence of growth and removal processes. For these reasons it is increasingly recognized that chemical transport and transformation models must represent not just the mass loading of atmospheric particulate matter but also the aerosol microphysical properties and the evolution of these properties if aerosols are to be accurately represented in these models. If the size distribution of the aerosol is known, a given property can be evaluated as the integral of the appropriate kernel function over the size distribution. This has motivated the approach of determining aerosol size distribution, and of explicitly representing this distribution and its evolution in chemical transport models.

  18. Effect of different extraction methods on fatty acids, volatile compounds, and physical and chemical properties of avocado (Persea americana Mill.) oil.

    Science.gov (United States)

    Moreno, Alicia Ortiz; Dorantes, Lidia; Galíndez, Juvencio; Guzmán, Rosa I

    2003-04-09

    Because Mexico is the number one producer of avocados in the world, this fruit has potential as a source for oil extraction. It is appropriate to further investigate the detailed changes that the oil undergoes when different extraction methods are applied. This research paper presents the study of the physical and chemical changes, the fatty acids profile, the trans fatty acid content, and the identification of volatile compounds of the oils from avocado pulp (Persea americana Mill.), obtained by four different extraction methods. The method with the greatest extraction yield was the combined microwave-hexane method. The amount of trans fatty acids produced in the microwave-squeezing treatment was <0.5 g/100 g. On the other hand, the amounts of trans fatty acids produced with the hexane and acetone treatments were 0.52 and 0.87 g/100 g, respectively. The method that caused the slightest modification to the oil quality was a novel combined extraction method of microwave-squeezing proposed by the authors.

  19. Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part B: tropospheric degradation of aromatic volatile organic compounds

    Directory of Open Access Journals (Sweden)

    M. E. Jenkin

    2003-01-01

    Full Text Available Kinetic and mechanistic data relevant to the tropospheric degradation of aromatic volatile organic compounds (VOC have been used to define a mechanism development protocol, which has been used to construct degradation schemes for 18 aromatic VOC as part of version 3 of the Master Chemical Mechanism (MCM v3. This is complementary to the treatment of 107 non-aromatic VOC, presented in a companion paper. The protocol is divided into a series of subsections describing initiation reactions, the degradation chemistry to first generation products via a number of competitive routes, and the further degradation of first and subsequent generation products. Emphasis is placed on describing where the treatment differs from that applied to the non-aromatic VOC. The protocol is based on work available in the open literature up to the beginning of 2001, and some other studies known by the authors which were under review at the time. Photochemical Ozone Creation Potentials (POCP have been calculated for the 18 aromatic VOC in MCM v3 for idealised conditions appropriate to north-west Europe, using a photochemical trajectory model. The POCP values provide a measure of the relative ozone forming abilities of the VOC. These show distinct differences from POCP values calculated previously for the aromatics, using earlier versions of the MCM, and reasons for these differences are discussed.

  20. Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part B: tropospheric degradation of aromatic volatile organic compounds

    Directory of Open Access Journals (Sweden)

    M. E. Jenkin

    2002-11-01

    Full Text Available Kinetic and mechanistic data relevant to the tropospheric degradation of aromatic volatile organic compounds (VOC have been used to define a mechanism development protocol, which has been used to construct degradation schemes for 18 aromatic VOC as part of version 3 of the Master Chemical Mechanism (MCM v3. This is complementary to the treatment of 107 non-aromatic VOC, presented in a companion paper. The protocol is divided into a series of subsections describing initiation reactions, the degradation chemistry to first generation products via a number of competitive routes, and the further degradation of first and subsequent generation products. Emphasis is placed on describing where the treatment differs from that applied to the non-aromatic VOC. The protocol is based on work available in the open literature up to the beginning of 2001, and some other studies known by the authors which were under review at the time. Photochemical Ozone Creation Potentials (POCP have been calculated for the 18 aromatic VOC in MCM v3 for idealised conditions appropriate to north-west Europe, using a photochemical trajectory model. The POCP values provide a measure of the relative ozone forming abilities of the VOC. These show distinct differences from POCP values calculated previously for the aromatics, using earlier versions of the MCM, and reasons for these differences are discussed.

  1. Cloud-scale model intercomparison of chemical constituent transport in deep convection

    Directory of Open Access Journals (Sweden)

    M. C. Barth

    2007-09-01

    Full Text Available Transport and scavenging of chemical constituents in deep convection is important to understanding the composition of the troposphere and therefore chemistry-climate and air quality issues. High resolution cloud chemistry models have been shown to represent convective processing of trace gases quite well. To improve the representation of sub-grid convective transport and wet deposition in large-scale models, general characteristics, such as species mass flux, from the high resolution cloud chemistry models can be used. However, it is important to understand how these models behave when simulating the same storm. The intercomparison described here examines transport of six species. CO and O3, which are primarily transported, show good agreement among models and compare well with observations. Models that included lightning production of NOx reasonably predict NOx mixing ratios in the anvil compared with observations, but the NOx variability is much larger than that seen for CO and O3. Predicted anvil mixing ratios of the soluble species, HNO3, H2O2, and CH2O, exhibit significant differences among models, attributed to different schemes in these models of cloud processing including the role of the ice phase, the impact of cloud-modified photolysis rates on the chemistry, and the representation of the species chemical reactivity. The lack of measurements of these species in the convective outflow region does not allow us to evaluate the model results with observations.

  2. STRATAQ: A three-dimensional Chemical Transport Model of the stratosphere

    Directory of Open Access Journals (Sweden)

    B. Grassi

    Full Text Available A three-dimensional (3-D Chemical Transport Model (CTM of the stratosphere has been developed and used for a test study of the evolution of chemical species in the arctic lower stratosphere during winter 1996/97. This particular winter has been chosen for testing the model’s capabilities for its remarkable dynamical situation (very cold and strong polar vortex along with the availability of sparse chlorine, HNO3 and O3 data, showing also very low O3 values in late March/April. Due to those unusual features, the winter 1996/97 can be considered an excellent example of the impact of both dynamics and heterogeneous reactions on the chemistry of the stratosphere. Model integration has been performed from January to March 1997 and the resulting long-lived and short-lived tracer fields compared with available measurements. The model includes a detailed gas phase chemical scheme and a parameterization of the heterogeneous reactions occurring on liquid aerosol and polar stratospheric cloud (PSC surfaces. The transport is calculated using a semi-lagrangian flux scheme, forced by meteorological analyses. In such form, the STRATAQ CTM model is suitable for short-term integrations to study transport and chemical evolution related to "real" meteorological situations. Model simulation during the chosen winter shows intense PSC formation, with noticeable local HNO3 capture by PSCs, and the activation of vortex air leading to chlorine production and subsequent O3 destruction. The resulting model fields show generally good agreement with satellite data (MLS and TOMS, although the available observations, due to their limited number and time/space sparse nature, are not enough to effectively constraint the model. In particular, the model seems to perform well in reproducing the rapid processing of air inside the polar vortex on PSC converting reservoir species in active chlorine. In addition, it

  3. The study of thermodynamic properties and transport properties of multicomponent systems with chemical reactions

    Directory of Open Access Journals (Sweden)

    Samujlov E.

    2013-04-01

    Full Text Available In case of system with chemical reaction the most important properties are heat conductivity and heat capacity. In this work we have considered the equation for estimate the component of these properties caused by chemical reaction and ionization processes. We have evaluated the contribution of this part in heat conductivity and heat capacity too. At the high temperatures contribution in heat conductivity from ionization begins to play an important role. We have created a model, which describe partial and full ionization of gases and gas mixtures. In addition, in this work we present the comparison of our result with experimental data and data from numerical simulation. We was used the data about transport properties of middle composition of Russian coals and the data of thermophysical properties of natural gas for comparison.

  4. A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices

    Science.gov (United States)

    Jiang, Jun; Kula, Mathias; Luo, Yi

    2006-01-01

    A generalized quantum chemical approach for electron transport in molecular devices is developed. It allows one to treat devices where the metal electrodes and the molecule are either chemically or physically bonded on equal footing. An extension to include the vibration motions of the molecule has also been implemented which has produced the inelastic electron-tunneling spectroscopy of molecular electronics devices with unprecedented accuracy. Important information about the structure of the molecule and of metal-molecule contacts that are not accessible in the experiment are revealed. The calculated current-voltage (I-V) characteristics of different molecular devices, including benzene-1,4-dithiolate, octanemonothiolate [H(CH2)8S], and octanedithiolate [S(CH2)8S] bonded to gold electrodes, are in very good agreement with experimental measurements.

  5. Chemical composition of volatile and fixed oils from of Salvia argentea L. (Lamiaceae) growing wild in Sicily.

    Science.gov (United States)

    Riccobono, Luana; Maggio, Antonella; Rosselli, Sergio; Ilardi, Vincenzo; Senatore, Felice; Bruno, Maurizio

    2016-01-01

    The chemical compositions of the essential oil and of the non-polar extracts (petroleum ether, dichloromethane) of the aerial parts (flowers, leaves and stems) of Salvia argentea L. were determined by GC-FID and gas chromatography-mass spectrometry analysis. 14-Hydroxy-α-humulene (40.1%) was recognised as the main constituents of the essential oil of S. argentea, together with 1,3,8-p-menthatriene (12.1%), globulol (7.4%) and β-sesquiphellandrene (5.8%). Tritriacontane (9.9% and 14.1%), heptacosane (8.4% and 10.5%), hentriacontane (8.3% and 10.9%), tetradecanal (8.4% and 10.2%) and methyldotriacontane (7.9% and 7.6%) were recognised as the main constituents of the extracts in petroleum ether and dichloromethane, respectively, whereas methyl linolenate (36.6% and 13.5%) and methyl myristoleate (10.5% and 18.5%) were recognised as the main constituents of the methylated extracts.

  6. Assessing the distribution of volatile organic compounds using land use regression in Sarnia, "Chemical Valley", Ontario, Canada

    Directory of Open Access Journals (Sweden)

    Luginaah Isaac N

    2009-04-01

    Full Text Available Abstract Background Land use regression (LUR modelling is proposed as a promising approach to meet some of the challenges of assessing the intra-urban spatial variability of ambient air pollutants in urban and industrial settings. However, most of the LUR models to date have focused on nitrogen oxides and particulate matter. This study aimed at developing LUR models to predict BTEX (benzene, toluene, ethylbenzene, m/p-xylene and o-xylene concentrations in Sarnia, 'Chemical Valley', Ontario, and model the intra-urban variability of BTEX compounds in the city for a community health study. Method Using Organic Vapour Monitors, pollutants were monitored at 39 locations across the city of Sarnia for 2 weeks in October 2005. LUR models were developed to generate predictor variables that best estimate BTEX concentrations. Results Industrial area, dwelling counts, and highways adequately explained most of the variability of BTEX concentrations (R2: 0.78 – 0.81. Correlations between measured BTEX compounds were high (> 0.75. Although most of the predictor variables (e.g. land use were similar in all the models, their individual contributions to the models were different. Conclusion Yielding potentially different health effects than nitrogen oxides and particulate matter, modelling other air pollutants is essential for a better understanding of the link between air pollution and health. The LUR models developed in these analyses will be used for estimating outdoor exposure to BTEX for a larger community health study aimed at examining the determinants of health in Sarnia.

  7. Technical Note: Performance of Chemical Ionization Reaction Time-of-Flight Mass Spectrometry (CIR-TOF-MS for the measurement of atmospherically significant oxygenated volatile organic compounds

    Directory of Open Access Journals (Sweden)

    K. P. Wyche

    2007-01-01

    Full Text Available The performance of a new chemical ionization reaction time-of-flight mass spectrometer (CIR-TOF-MS utilising the environment chamber SAPHIR (Simulation of Atmospheric Photochemistry In a large Reaction Chamber- Forschungzentrum Jülich, Germany is described. The work took place as part of the ACCENT (Atmospheric Composition and Change the European NeTwork for excellence supported oxygenated volatile organic compound (OVOC measurement intercomparison during January 2005. The experiment entailed the measurement of 14 different atmospherically significant OVOCs at various mixing ratios in the approximate range 10.0–0.6 ppbV. The CIR-TOF-MS operated throughout the exercise with the hydronium ion (H3O+ as the primary chemical ionization (CI reagent in order to facilitate proton transfer to the analyte OVOCs. The results presented show that the CIR time-of-flight mass spectrometer is capable of detecting a wide range of atmospheric OVOCs at mixing ratios of around 10 ppbV in "real-time" (i.e. detection on the one-minute time scale, with sub-ppbV measurement also achieved following an increase in averaging time to tens of minutes. It is shown that in general OVOC measurement is made with high accuracy and precision, with integration time, mixing ratio and compound dependent values as good as 4–13% and 3–15% respectively. It is demonstrated that CIR-TOF-MS has rapid multi-channel response at the required sensitivity, accuracy and precision for atmospheric OVOC measurement.

  8. Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part A: tropospheric degradation of non-aromatic volatile organic compounds

    Directory of Open Access Journals (Sweden)

    S. M. Saunders

    2003-01-01

    Full Text Available Kinetic and mechanistic data relevant to the tropospheric degradation of volatile organic compounds (VOC, and the production of secondary pollutants, have previously been used to define a protocol which underpinned the construction of a near-explicit Master Chemical Mechanism. In this paper, an update to the previous protocol is presented, which has been used to define degradation schemes for 107 non-aromatic VOC as part of version 3 of the Master Chemical Mechanism (MCM v3. The treatment of 18 aromatic VOC is described in a companion paper. The protocol is divided into a series of subsections describing initiation reactions, the reactions of the radical intermediates and the further degradation of first and subsequent generation products. Emphasis is placed on updating the previous information, and outlining the methodology which is specifically applicable to VOC not considered previously (e.g. a- and b-pinene. The present protocol aims to take into consideration work available in the open literature up to the beginning of 2001, and some other studies known by the authors which were under review at the time. Application of MCM v3 in appropriate box models indicates that the representation of isoprene degradation provides a good description of the speciated distribution of oxygenated organic products observed in reported field studies where isoprene was the dominant emitted hydrocarbon, and that the a-pinene degradation chemistry provides a good description of the time dependence of key gas phase species in a-pinene/NOX photo-oxidation experiments carried out in the European Photoreactor (EUPHORE. Photochemical Ozone Creation Potentials (POCP have been calculated for the 106 non-aromatic non-methane VOC in MCM v3 for idealised conditions appropriate to north-west Europe, using a photochemical trajectory model. The POCP values provide a measure of the relative ozone forming abilities of the VOC. Where applicable, the values are compared with

  9. Electrolytic extraction drives volatile fatty acid chain elongation through lactic acid and replaces chemical pH control in thin stillage fermentation.

    Science.gov (United States)

    Andersen, Stephen J; Candry, Pieter; Basadre, Thais; Khor, Way Cern; Roume, Hugo; Hernandez-Sanabria, Emma; Coma, Marta; Rabaey, Korneel

    2015-01-01

    Volatile fatty acids (VFA) are building blocks for the chemical industry. Sustainable, biological production is constrained by production and recovery costs, including the need for intensive pH correction. Membrane electrolysis has been developed as an in situ extraction technology tailored to the direct recovery of VFA from fermentation while stabilizing acidogenesis without caustic addition. A current applied across an anion exchange membrane reduces the fermentation broth (catholyte, water reduction: H2O + e(-) → ½ H2 + OH(-)) and drives carboxylate ions into a clean, concentrated VFA stream (anolyte, water oxidation: H2O → 2e(-) + 2 H(+) + O2). In this study, we fermented thin stillage to generate a mixed VFA extract without chemical pH control. Membrane electrolysis (0.1 A, 3.22 ± 0.60 V) extracted 28 ± 6 % of carboxylates generated per day (on a carbon basis) and completely replaced caustic control of pH, with no impact on the total carboxylate production amount or rate. Hydrogen generated from the applied current shifted the fermentation outcome from predominantly C2 and C3 VFA (64 ± 3 % of the total VFA present in the control) to majority of C4 to C6 (70 ± 12 % in the experiment), with identical proportions in the VFA acid extract. A strain related to Megasphaera elsdenii (maximum abundance of 57 %), a bacteria capable of producing mid-chain VFA at a high rate, was enriched by the applied current, alongside a stable community of Lactobacillus spp. (10 %), enabling chain elongation of VFA through lactic acid. A conversion of 30 ± 5 % VFA produced per sCOD fed (60 ± 10 % of the reactive fraction) was achieved, with a 50 ± 6 % reduction in suspended solids likely by electro-coagulation. VFA can be extracted directly from a fermentation broth by membrane electrolysis. The electrolytic water reduction products are utilized in the fermentation: OH(-) is used for pH control without added chemicals, and H2 is

  10. Chemical composition and antidermatophytic properties of volatile fractions of hexanic extract from leaves of Cupressus lusitanica Mill. from Cameroon.

    Science.gov (United States)

    Kuiate, Jules-Roger; Bessière, Jean Marie; Zollo, Paul Henri Amvam; Kuate, Serge Philibert

    2006-01-16

    The chemical composition of five column fractions of hexanic leaf extract of Cupressus lusitanica were analysed by gas chromatography and gas chromatography-mass spectrometry and then tested for their antidermatophytic activities using the agar dilution method. The first fraction (F(1)) has only hydrocabon monoterpenes with alpha-pinene (80.0%) as major component. The main constituents of the second fraction (F(2)) were epi-bicyclosesquiphellandrene (35.3%), epi-zonarene (10.3%), 1S, cis-calamenene (13.1%) and beta-himachalene (10.4%). The third fraction (F(3)) was rich in hydrocarbon sesquiterpenes (45.4%) and a relatively high amount of diterpenes (29.8%) with epi-bicyclosesquiphellandrene (14.3%), pimaric acid (7.5%), kaurenoic acid (6.9%) and 8-beta-hydroxysandaracopimarane (3.5%) as main components. The last two fractions contain high molecular weight aliphatic hydrocarbons, their main constituents been eicosane (41.1%) and tricosane (37.3%) and heptacosane (22.1%). The agar dilution method was used to evaluate the antifungal properties of the crude extract and its fractions. These fractions showed several degrees of antidermatophytic activities against Microsporum audouinii, Microsporum Langeronii, Microsporum canis, Trichophyton rubrum and Trichophyton tonsurans. Fractions F(1) and F(3) exhibited the highest antidermatophytic activities with repective MICs of 250 and 125 mug/ml while the fractions F(4) and F(5) did not prevent the growth of the tested fungi up to dose 2,500 mug/ml.

  11. Integrating the Chemical Fluxes of Transported Sediments in Large Rivers: AN Attempt on the Ganga

    Science.gov (United States)

    France-Lanord, C.; Lupker, M.; Lavé, J.; Bouchez, J.; Galy, V.; Gaillardet, J.; Metivier, F.

    2010-12-01

    Large rivers are the main conveyors of continental material to the oceans through sediment and dissolved fluxes. The redistribution of elements is fundamental in Earth surface processes and central in various biogeochemical cycles. The nature of the exported continental material is a function of the processes operating in the river’s catchment. From external forcings such as climate, tectonics or anthropogenic activity, having a strong control on erosion and weathering, to transport dynamics and sediment storage in flood plain, chemical elements are segregated from source to sink. Evaluating the composition of the exported sediments is thus essential in our understanding of large scale processes. This raises the problem of integrating the sediments chemical composition both spatially in a river section and temporally during the hydrogram. Efforts have been made to precisely determine de total flux of transported material of major world rivers but the determination of associated chemical solid fluxes is still limited. Also it is now recognized that surface sediments composition does not reflect in most cases the average sediment composition (Galy et al. 2007; Bouchez et al. in press). Nevertheless, global chemical budgets still rely on simple averaging of the available data counting mainly on surface sediment samples. Hydrodynamic sorting of minerals exerts a first order control on the chemistry of sediments in the water column, segregating elements according to the flow dynamics and the water depth. This has to be accounted for in order to derive accurate chemical fluxes. This work is an attempt to integrate the chemical flux of the sediments transported by the Ganga. The river was sampled at various stages of the monsoon at the same location in Bangladesh between 2004 and 2010 using a point sampler to collect sediments throughout the water column. Sediments were analyzed for major elements and grain-size. The systematic use of Acoustic Doppler Current Profilers

  12. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Fan [ORNL; Yeh, Gour-Tsyh [University of Central Florida, Orlando; Parker, Jack C [ORNL; Brooks, Scott C [ORNL; Pace, Molly [ORNL; Kim, Young Jin [ORNL; Jardine, Philip M [ORNL; Watson, David B [ORNL

    2007-01-01

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

  13. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions

    Science.gov (United States)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C.; Brooks, Scott C.; Pace, Molly N.; Kim, Young-Jin; Jardine, Philip M.; Watson, David B.

    2007-06-01

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M- NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

  14. Comparison of chemical constituents of volatile oil from different parts of mentha haplocalyx briq%薄荷不同部位挥发油成分比较研究

    Institute of Scientific and Technical Information of China (English)

    平晟; 朱才会; 晏婷; 朱敏; 陈功; 王丽梅

    2015-01-01

    研究武汉地区野生薄荷根茎叶挥发油的成分及含量。用水蒸气蒸馏法( SD )分别提取薄荷不同部位的挥发油,然后用气相色谱-质谱法分析薄荷不同部位挥发油的化学成分。结果表明:叶片挥发油出油率是0.45%,茎挥发油出油率是0.2%,根挥发油出油率是0.02%。用气相色谱-质谱法分析三种不同部位挥发油,共鉴定出43种化合物,叶和茎挥发油主要成分是薄荷醇,根挥发油的主要成分是二十四烷。用薄荷不同部位提取的挥发油含量和成分有较大差别。为获得较高产率的薄荷醇成分,以薄荷叶获取挥发油为最佳原料。%To study the volatile components and contents of roots, stems and leaves from wild Mentha haplocalyx Briq cultivated in Wuhan.The volatile oil of roots, stems and leaves from wild Mentha haplocalyx Briq was extracted by steam distillation( SD) .The chemical components of volatile oil was analyzed by gas chromatography-mass spec-trometry (GC-MS).The yield of volatile oil from the leaf was 0.45%, The yield of volatile oil from the stem was 0. 2%, The yield of volatile oil from the roots was 0.02%.43 main vo1atile compounds were identified.Levomentho was main component of volatile oil from the leaf and the stem ,Tetracosane was main component of volatile oil from the root.There was great difference in volatile components and contents which were extracted from different part of Mentha haplocalyx Briq.In order to obtain higher yield of Levomentho, leaf of Mentha haplocalyx Briq was the best Material.

  15. Reactive chemical transport in ground-water hydrology: Challenges to mathematical modeling

    Energy Technology Data Exchange (ETDEWEB)

    Narasimhan, T.N.; Apps, J.A.

    1990-07-01

    For a long time, earth scientists have qualitatively recognized that mineral assemblages in soils and rocks conform to established principles of chemistry. In the early 1960's geochemists began systematizing this knowledge by developing quantitative thermodynamic models based on equilibrium considerations. These models have since been coupled with advective-dispersive-diffusive transport models, already developed by ground-water hydrologists. Spurred by a need for handling difficult environmental issues related to ground-water contamination, these models are being improved, refined and applied to realistic problems of interest. There is little doubt that these models will play an important role in solving important problems of engineering as well as science over the coming years. Even as these models are being used practically, there is scope for their improvement and many challenges lie ahead. In addition to improving the conceptual basis of the governing equations, much remains to be done to incorporate kinetic processes and biological mediation into extant chemical equilibrium models. Much also remains to be learned about the limits to which model predictability can be reasonably taken. The purpose of this paper is to broadly assess the current status of knowledge in modeling reactive chemical transport and to identify the challenges that lie ahead.

  16. Chemical Costituents in Volatile Oil from Ganteling Capsule with GC-MS Analysis%感特灵胶囊中挥发油化学成分的 GC-MS 分析

    Institute of Scientific and Technical Information of China (English)

    刘海宇; 林美妤; 张庆贺; 刘传贵; 李平亚

    2012-01-01

    Objective; To enrich the study of chemical composition and provide a theoretical basis for quality control, GC-MS was used to analyze the volatile oil components in Ganteling capsule. Method; The volatile oil components were extracted and isolated with steam distillation method according to ChP (2010). The chemical compositions were separated by GC capillary column chromatography, and the relative contents of constituents were determined by area normalization method, Result; Twenty seven compounds were detected and 24 compounds of them were identified by contrast with the mass standard map. And the compounds that the relative contents were more than 5% were palmitic acid ( 31.82%), falcarinol ( 16.89%), 1-naphthalenepropanol, a-ethenyldecahydro-a, 5, 5, 8a-tetramethyl-2-methylene-, [15, [la (R * ) , 4a/3, 8aa

  17. Modelling the optical properties of aerosols in a chemical transport model

    Science.gov (United States)

    Andersson, E.; Kahnert, M.

    2015-12-01

    According to the IPCC fifth assessment report (2013), clouds and aerosols still contribute to the largest uncertainty when estimating and interpreting changes to the Earth's energy budget. Therefore, understanding the interaction between radiation and aerosols is both crucial for remote sensing observations and modelling the climate forcing arising from aerosols. Carbon particles are the largest contributor to the aerosol absorption of solar radiation, thereby enhancing the warming of the planet. Modelling the radiative properties of carbon particles is a hard task and involves many uncertainties arising from the difficulties of accounting for the morphologies and heterogeneous chemical composition of the particles. This study aims to compare two ways of modelling the optical properties of aerosols simulated by a chemical transport model. The first method models particle optical properties as homogeneous spheres and are externally mixed. This is a simple model that is particularly easy to use in data assimilation methods, since the optics model is linear. The second method involves a core-shell internal mixture of soot, where sulphate, nitrate, ammonia, organic carbon, sea salt, and water are contained in the shell. However, by contrast to previously used core-shell models, only part of the carbon is concentrated in the core, while the remaining part is homogeneously mixed with the shell. The chemical transport model (CTM) simulations are done regionally over Europe with the Multiple-scale Atmospheric Transport and CHemistry (MATCH) model, developed by the Swedish Meteorological and Hydrological Institute (SMHI). The MATCH model was run with both an aerosol dynamics module, called SALSA, and with a regular "bulk" approach, i.e., a mass transport model without aerosol dynamics. Two events from 2007 are used in the analysis, one with high (22/12-2007) and one with low (22/6-2007) levels of elemental carbon (EC) over Europe. The results of the study help to assess the

  18. Transport-induced shifts in condensate dew-point and composition in multicomponent systems with chemical reaction

    Science.gov (United States)

    Rosner, D. E.; Nagarajan, R.

    1985-01-01

    Partial heterogeneous condensation phenomena in multicomponent reacting systems are analyzed taking into consideration the chemical element transport phenomena. It is demonstrated that the dew-point surface temperature in chemically reactive systems is not a purely thermodynamic quantity, but is influenced by the multicomponent diffusion and Soret-mass diffusion phenomena. Several distinct dew-points are shown to exist in such systems and, as a result of transport constraints, the 'sharp' locus between two chemically distinct condensates is systematically moved to a difference mainstream composition.

  19. The use of chemical restraints reduces agitation in patients transported by emergency medical services.

    Science.gov (United States)

    Weiss, Steve; Peterson, Kari; Cheney, Paul; Froman, Phil; Ernst, Amy; Campbell, Micha

    2012-11-01

    Agitated patients are the primary source of injury to patients and providers during ambulance transport. Our primary hypothesis was that the addition of a chemical restraint agent (midazolam) to a restraint protocol would reduce agitation to a greater extent than a restraint protocol with physical restraint alone. The local emergency medical services restraint protocol (RP) was implemented on October 1, 2006. It included a form for data collection about each restrained patient. On April 1, 2007, chemical restraint (CR) using midazolam in addition to physical restraints was made available through the RP, and paramedics were educated in its use. Transported patients were divided into pre-CR and post-CR. The post-CR group was split into those who received and those who did not receive midazolam. Agitation was measured on a validated agitation behavior scale with a parametric (Rasch) adjustment. There were 96 patients in the pre-CR group and 522 patients in the post-CR group. Forty-three percent of the pre-CR group and 49% of the post-CR group had a decrease in agitation during transport (NS). Of the 522 in the post-CR group, 110 were physically restrained and given midazolam (21%) and 412 were physically restrained without midazolam (79%). There was a significantly greater decrease in agitation scores (-17 ± 21 vs. -7 ± 17) in the subjects receiving midazolam compared to those who did not. If available, CR is used in about 20% of restrained patients. When CR is used, there is a decrease in the subject's agitation. Copyright © 2012 Elsevier Inc. All rights reserved.

  20. Bacteriophage adsorption during transport through porous media: Chemical perturbations and reversibility

    Science.gov (United States)

    Bales, R.C.; Hinkle, S.R.; Kroeger, T.W.; Stocking, K.; Gerba, C.P.

    1991-01-01

    In a series of seven column experiments, attachment of the bacteriophage PRD-1 and MS-2 to silica beads at pH's 5.0-5.5 was at least partially reversible; however, release of attached phage was slow and breakthrough curves exhibited significant tailing. Rate coefficients for attachment and detachment were on the order of 10-4 and 10-6-10-4 s-1, respectively. Corresponding time scales were hours for attachment and days for detachment. The sticking efficiency (??) for phage attachment was near 0.01. The rate of phage release was enhanced by raising pH and introducing surface-active chemical species, illustrating the importance of chemical perturbations in promoting biocolloid transport. In a series of batch experiments, MS-2 adsorbed strongly to a hydrophobic surface, octadecyltrichlorosilane-bonded silica, at both pH's 5 and 7. Adsorption to the unbonded silica at pH 5 was linear, but was 2.5 (with Ca2+) to 0.25% (without Ca2+) of that to the bonded surface. Neither MS-2 nor PRD-1 adsorbed to unbonded silica at pH 7. Hydrophobic effects appear to be important for adsorption of even relatively hydrophilic biocolloids. ?? 1991 American Chemical Society.

  1. Modelling stratospheric chemistry in a global three-dimensional chemical transport model

    Energy Technology Data Exchange (ETDEWEB)

    Rummukainen, M. [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

    1995-12-31

    Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

  2. Chemically- and mechanically-mediated influences on the transport and mechanical characteristics of rock fractures

    Energy Technology Data Exchange (ETDEWEB)

    Min, K.-B.; Rutqvist, J.; Elsworth, D.

    2009-02-01

    A model is presented to represent changes in the mechanical and transport characteristics of fractured rock that result from coupled mechanical and chemical effects. The specific influence is the elevation of dissolution rates on contacting asperities, which results in a stress- and temperature-dependent permanent closure. A model representing this pressure-dissolution-like behavior is adapted to define the threshold and resulting response in terms of fundamental thermodynamic properties of a contacting fracture. These relations are incorporated in a stress-stiffening model of fracture closure to define the stress- and temperature-dependency of aperture loss and behavior during stress and temperature cycling. These models compare well with laboratory and field experiments, representing both decoupled isobaric and isothermal responses. The model was applied to explore the impact of these responses on heated structures in rock. The result showed a reduction in ultimate induced stresses over the case where chemical effects were not incorporated, with permanent reduction in final stresses after cooling to ambient conditions. Similarly, permeabilities may be lower than they were in the case where chemical effects were not considered, with a net reduction apparent even after cooling to ambient temperature. These heretofore-neglected effects may have a correspondingly significant impact on the performance of heated structures in rock, such as repositories for the containment of radioactive wastes.

  3. Investigation of chemical properties and transport phenomena associated with pollutants in the atmospheric boundary layer

    Science.gov (United States)

    Holmes, Heather A.

    Under the Clean Air Act, the U.S. Environmental Protection Agency is required to determine which air pollutants are harmful to human health, then regulate, monitor and establish criteria levels for these pollutants. To accomplish this and for scientific advancement, integration of knowledge from several disciplines is required including: engineering, atmospheric science, chemistry and public health. Recently, a shift has been made to establish interdisciplinary research groups to better understand the atmospheric processes that govern the transport of pollutants and chemical reactions of species in the atmospheric boundary layer (ABL). The primary reason for interdisciplinary collaboration is the need for atmospheric processes to be treated as a coupled system, and to design experiments that measure meteorological, chemical and physical variables simultaneously so forecasting models can be improved (i.e., meteorological and chemical process models). This dissertation focuses on integrating research disciplines to provide a more complete framework to study pollutants in the ABL. For example, chemical characterization of particulate matter (PM) and the physical processes governing PM distribution and mixing are combined to provide more comprehensive data for source apportionment. Data from three field experiments were utilized to study turbulence, meteorological and chemical parameters in the ABL. Two air quality field studies were conducted on the U.S./Mexico border. The first was located in Yuma, AZ to investigate the spatial and temporal variability of PM in an urban environment and relate chemical properties of ambient aerosols to physical findings. The second border air quality study was conducted in Nogales, Sonora, Mexico to investigate the relationship between indoor and outdoor air quality in order to better correlate cooking fuel types and home activities to elevated indoor PM concentrations. The final study was executed in southern Idaho and focused on

  4. Chemical reactions of fission product deposits and iodine transport in primary circuit conditions

    Energy Technology Data Exchange (ETDEWEB)

    Kalilainen, Jarmo, E-mail: jarmo.kalilainen@vtt.fi [VTT Technical Research Centre of Finland, P.O. Box 1000, BI7, FI02044 VTT Espoo (Finland); Kärkelä, Teemu; Zilliacus, Riitta; Tapper, Unto; Auvinen, Ari [VTT Technical Research Centre of Finland, P.O. Box 1000, BI7, FI02044 VTT Espoo (Finland); Jokiniemi, Jorma [VTT Technical Research Centre of Finland, P.O. Box 1000, BI7, FI02044 VTT Espoo (Finland); University of Eastern Finland, Department of Environmental Science, P.O. Box 1627, FI-70211 Kuopio (Finland)

    2014-02-15

    Highlights: • With CsI precursor, 20% of released iodine was in gaseous form in steam flow at 650 °C. • In similar conditions with Mo, gaseous iodine fraction was increased to 38–79%. • Boron trapped most of the caesium and iodine was almost completely released as gas. - Abstract: The objective of this work was to examine the chemical reactions taking place on primary circuit surfaces and their effect on fission product transport in a severe nuclear reactor accident. Especially transport of gaseous and aerosol phase iodine was studied. Caesium iodide (CsI) was used as precursor material for iodine species. Also, effects of molybdenum and boron on transport of iodine were investigated. The experimental work showed that when CsI alone was used as a precursor, as much as 20% of the released iodine was in gaseous form and the rest as aerosol particles. Aerosol particles were most likely CsI. When the amount of hydrogen in the carrier gas was increased, the fraction of gaseous iodine decreased. When Boron was added to the precursor, a glassy caesium borate surface was formed on the crucible. Boron trapped most of the caesium and also a fraction of iodine, causing almost all released iodine to be in gaseous form. When Mo was introduced in the precursor, most of the iodine was again released in gaseous form. Oxidised Mo reacted with caesium releasing iodine from CsI. The effect of Mo on iodine transport depended much on H{sub 2} concentration and was observed to be substantially greater on stainless steel surface. When stainless steel crucible was used, Mo was found in small amounts from aerosol particles, indicating that it was probably released as caesium molybdate or as molybdenum oxide.

  5. Sensitivity of transatlantic dust transport to chemical aging and related atmospheric processes

    KAUST Repository

    Abdelkader, Mohamed

    2017-03-20

    We present a sensitivity study on transatlantic dust transport, a process which has many implications for the atmosphere, the ocean and the climate. We investigate the impact of key processes that control the dust outflow, i.e., the emission flux, convection schemes and the chemical aging of mineral dust, by using the EMAC model following Abdelkader et al. (2015). To characterize the dust outflow over the Atlantic Ocean, we distinguish two geographic zones: (i) dust interactions within the Intertropical Convergence Zone (ITCZ), or the dust–ITCZ interaction zone (DIZ), and (ii) the adjacent dust transport over the Atlantic Ocean (DTA) zone. In the latter zone, the dust loading shows a steep and linear gradient westward over the Atlantic Ocean since particle sedimentation is the dominant removal process, whereas in the DIZ zone aerosol–cloud interactions, wet deposition and scavenging processes determine the extent of the dust outflow. Generally, the EMAC simulated dust compares well with CALIPSO observations; however, our reference model configuration tends to overestimate the dust extinction at a lower elevation and underestimates it at a higher elevation. The aerosol optical depth (AOD) over the Caribbean responds to the dust emission flux only when the emitted dust mass is significantly increased over the source region in Africa by a factor of 10. These findings point to the dominant role of dust removal (especially wet deposition) in transatlantic dust transport. Experiments with different convection schemes have indeed revealed that the transatlantic dust transport is more sensitive to the convection scheme than to the dust emission flux parameterization. To study the impact of dust chemical aging, we focus on a major dust outflow in July 2009. We use the calcium cation as a proxy for the overall chemical reactive dust fraction and consider the uptake of major inorganic acids (i.e., H2SO4, HNO3 and HCl) and their anions, i.e., sulfate (SO42−), bisulfate

  6. Water-soluble main ions in precipitation over the southeastern Adriatic region: chemical composition and long-range transport.

    Science.gov (United States)

    Dorđević, Dragana S; Tosić, Ivana; Unkasević, Miroslava; Durasković, Pavle

    2010-11-01

    (+), Cl(-), Mg(2+)) are significantly correlated, except for air masses originating from the northern and eastern European regions. Significant correlations between SO(4)(2-) and NO(3)(-) are found in air masses coming from the western Europe and North Africa, over the Mediterranean. The highest volume-weighted mean (VWM) of: SO(4)(2-), NH(4)(+) and Mg(2+) are for precipitation from EE-NE while the highest values of VWM of Cl(-) are from WM and of K(+) are from WE-CE. Long-range transport of Sahara dust is confirmed. For better estimation of origins of water-soluble ions in precipitation expanding list of analysis on anions of organic acids, such as HCOO(-), CH(3)COO(-), and C(2)H(2)COO(-), could be indicative of volatile organic compounds emitted by vegetation but also traffic. The chemical composition of precipitation together with a study of air backward trajectories is the proper tool for tracking the long-range transport of water-soluble ions and estimating transboundary pollution.

  7. Identification and quantification of seven volatile n-nitrosamines in cosmetics using gas chromatography/chemical ionization-mass spectrometry coupled with head space-solid phase microextraction.

    Science.gov (United States)

    Choi, Na Rae; Kim, Yong Pyo; Ji, Won Hyun; Hwang, Geum-Sook; Ahn, Yun Gyong

    2016-01-01

    An analytical method was developed for the identification and quantification of seven volatile n-nitrosamines (n-nitrosodimethylamine [NDMA], n-nitrosoethylmethylamine [NMEA], n-nitrosodiethylamine [NDEA], n-nitrosodipropylamine [NDPA], n-nitrosodibutylamine [NDBA], n-nitrosopiperidine [NPIP], and n-nitrosopyrrolidine [NPYR]) in water insoluble cream type cosmetics. It was found that the head space-solid phase microextraction (HS-SPME) was suitable for extraction, clean up, and pre-concentration of n-nitrosamines in the cream type samples so its optimal conditions were investigated. Identification and quantification of n-nitrosamines using single quadrupole gas chromatography/mass spectrometry (GC/MS) in chemical ionization (CI) mode were carried out with accurate mass measurements. Their accurate masses of protonated molecular ions were obtained within 10 mDa of the theoretical masses when sufficiently high signal was acquired from the unique calibration method using mass and isotope accuracy. For the method validation of quantification, spiking experiments were carried out to determine the linearity, recovery, and method detection limit (MDL) using three deuterated internal standards. The average recovery was 79% within 20% relative standard deviation (RSD) at the concentration of 50 ng/g. MDLs ranged from 0.46 ng/g to 36.54 ng/g, which was satisfactory for the directive limit of 50 ng/g proposed by the European Commission (EC). As a result, it was concluded that the method could be provided for the accurate mass screening, confirmation, and quantification of n-nitrosamines when applied to cosmetic inspection.

  8. Sorption and Transport of Pharmaceutical chemicals in Organic- and Mineral-rich Soils

    Science.gov (United States)

    Vulava, V. M.; Schwindaman, J.; Murphey, V.; Kuzma, S.; Cory, W.

    2011-12-01

    OC, again indicating that these PhACs preferentially partition into the soil OM. Such a correlation was absent for cetirizine. Breakthrough curves of PhACs measured in homogeneous packed soil columns indicated that PhAC transport was affected by chemical nonequilibrium processes depending on the soil and PhAC chemistry. The shape of the breakthrough curves indicated that there were two distinct sorption sites - OM and clay minerals - which influence nonequilibrium transport of these compounds. The retardation factor estimated using the distribution coefficient, Kd, measured from the sorption experiments was very similar to the measured value. While the sorption and transport data do not provide mechanistic information regarding the nature of PhAC interaction with chemical reactive components within geological materials, they do provide important information regarding potential fate of such compounds in the environment. The results also show the role that soil OM and mineral surfaces play in sequestering or transporting these chemicals. These insights have implications to the quality of the water resources in our communities.

  9. Long-range transport of Saharan dust and chemical transformations over the Eastern Mediterranean

    Science.gov (United States)

    Athanasopoulou, E.; Protonotariou, A.; Papangelis, G.; Tombrou, M.; Mihalopoulos, N.; Gerasopoulos, E.

    2016-09-01

    Three recent Saharan dust outbreaks during different seasons (4-6 days in winter of 2009, late autumn of 2010 and summer of 2011) are selected in order to study the chemical footprint and aging processes of dust intrusions over the Eastern Mediterranean (EM). The applied model system (PMCAMx, WRF and GEOS-CHEM) and methodology are found competent to reproduce dust production, long-range transport and chemical transformations over the EM, with the synergistic use of synoptic patterns analysis, optical depth retrievals, back-trajectories, surface and satellite aerosol measurements. The dust loads were high during the cold period events and much lighter during summertime, when transport was mainly in the free troposphere. In all cases, dust originated from the northwest and/or west Saharan desert and reached the EM from the west/southwest. Sensitivity runs underlie the effect of dust transport on the chemical constituents of aerosols over the EM and show a large impact on calcium (70-90% of maximum daily values 2-5 μg m-3), with its gradient at surface level being around -10% per 100 km along the dust pathway. For the cold period cases, this value can also be considered analogous to the dust dissipation ratio, because the plume is vertically extended down to the surface layers. Interestingly, the surface particulate nitrate concentrations over the EM are reversely affected by the approaching dust loads, exhibiting the highest values (up to 6 μg m-3) and the largest dust fraction (ca. 70%) during summertime. This is attributed to the enhanced nitric acid formation under high atmospheric temperature and insolation, its uptake onto the carbonate dust particles, and their effective accumulation, due to low deposition rates over the sea and scarce precipitation. Sulfate formation onto dust particles is found insignificant (rapid reaction with ammonia and/or sea-salt), while the influence of dust and sea-salt on sodium, when spatio-temporal averages are calculated, is

  10. DripFume: A Visual Basic Program For Simulating Distribution And Atmospheric Volatilization Of Soil Fumigants Applied Through Drip Irrigation

    Science.gov (United States)

    A Windows-based graphical user interface program (DripFume) was developed in MS Visual Basic (VB) to utilize a two-dimensional multi-phase finite element pesticide transport model to simulate distribution and emission of volatile fumigant chemicals when applied through drip irrigation or shank injec...

  11. Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part A: tropospheric degradation of non-aromatic volatile organic compounds

    Directory of Open Access Journals (Sweden)

    S. M. Saunders

    2002-11-01

    Full Text Available Kinetic and mechanistic data relevant to the tropospheric degradation of volatile organic compounds (VOC, and the production of secondary pollutants, have previously been used to define a protocol which underpinned the construction of a near-explicit Master Chemical Mechanism. In this paper, an update to the previous protocol is presented, which has been used to define degradation schemes for 107 non-aromatic VOC as part of version 3 of the Master Chemical Mechanism (MCM v3. The treatment of 18 aromatic VOC is described in a companion paper. The protocol is divided into a series of subsections describing initiation reactions, the reactions of the radical intermediates and the further degradation of first and subsequent generation products. Emphasis is placed on updating the previous information, and outlining the methodology which is specifically applicable to VOC not considered previously (e.g. a- and b-pinene. The present protocol aims to take into consideration work available in the open literature up to the beginning of 2001, and some other studies known by the authors which were under review at the time. Application of MCM v3 in appropriate box models indicates that the representation of isoprene degradation provides a good description of the speciated distribution of oxygenated organic products observed in reported field studies where isoprene was the dominant emitted hydrocarbon, and that the a-pinene degradation chemistry provides a good description of the time dependence of key gas phase species in a-pinene/NOX photo-oxidation experiments carried out in the European Photoreactor (EUPHORE. Photochemical Ozone Creation Potentials (POCP have been calculated for the 106 non-aromatic non-methane VOC in MCM v3 for idealised conditions appropriate to north-west Europe, using a photochemical trajectory model. The POCP

  12. Study on the Chemical Components of Volatile Oils from Zingiber officinale in Guangxi by GC-MS%广西生姜挥发油化学成分的GC-MS研究

    Institute of Scientific and Technical Information of China (English)

    谭建宁; 梁臣艳; 黄秋洁; 关小丽; 梁金妮

    2012-01-01

    OBJECTIVE: To determine the chemical components of volatile oils of Zingiber officinale from different habitats in Guangxi. METHODS: The volatile oils were extracted by water distillation method and the chemical component was analyzed by GC-MS. RESULTS: The yield rate of volatile oils were 0.11%~0.23%. Twenty-one common components were present in volatile oils from Z officinale from five habitats in Guangxi, while the relative percentage content was between 60%-85%. The chemical components including lS-a-Pinene,Camphene,Cineole,Borneol,Nerol and Citral were found in Z. Officinale. There was significant difference in relative percentage of same components, particularly the highest percentage of nerol was 10 times as munch as the lowest. CONCLUSION: The chemical components of volatile oils in Z officinale from different habitats in Guangxi have little difference , but there is great difference in the same chemical components.%目的:测定广西境内5个不同产地的生姜挥发油的化学成分.方法:采用水蒸气蒸馏法提取挥发油,并用气相色谱-质谱(GC-MS)联用法对广西生姜挥发油化学成分进行分析.结果:广西5个产地的生姜挥发油得油率在0.11%~0.23%之间.5个产地的生姜挥发油中共有化学成分21个,相对百分含量在60%~85%之间.共有化学成分主要有1S-α-蒎烯(1S-α-Pinene)、莰烯(Camphene)、桉油精(Cineole)、龙脑(Borneol)、橙花醇(Nerol)和柠檬醛(Citral).不同产地的生姜挥发油中,同一成分相对百分含量差异较大,其中橙花醇的相对百分含量相差近10倍.结论:广西境内不同产地的生姜挥发油的化学成分差异不大,但同一成分的相对百分含量差异较大.

  13. 容县八角叶中挥发油成分气质联用分析%Study on Chemical Constitutes of Volatile Oil from Leaves of Illicium verum in Rongxian by GC-MS

    Institute of Scientific and Technical Information of China (English)

    韦静; 李芳耀; 杨新平; 邹登峰

    2011-01-01

    Objective: To analyze the chemical constituents of volatile oil from the leaves of Illicium verum. In Rongxian. Method; The volatile oil was extracted from the leaves by ultrasonicwave assisted steam distillation. The constituents of volatile oil were identified by GC-MS technology. Result; The yield of the collected oil of the leaves was 1.65%. Relative content of volatile oil was determined by peak area normalization and 35 kinds of chemical constituents were identified accounting for 98.08% of its total content. Conclusion; The principal chemical constituents of the essential oils are trans-anethole(71. 69% ) , estragole (5. 00% ) , a-pinene (3. 52% ) , cis-anethole (2. 86% ) , caryophyllene (1. 56% ), limonene ( 1. 37% ) , linalool (1. 29% ).%目的:采用GC-MS分析容县八角叶挥发油的化学成分.方法:采用超声波辅助水蒸气蒸馏法快速提取容县八角叶挥发油,并通过GC-MS联用技术对挥发油中成分进行分析鉴定.结果:八角叶挥发油得率为1.65%,采用面积归一化法对挥发油成分进行定量分析,共鉴定出35个化合物,占挥发油总量的98.06%.结论:容县八角叶挥发油主要成分为反式茴香脑(71.69%),草蒿脑(5.00%),α-蒎烯(3.52%),顺式茴香脑(2.86%),丁香烯(1.56%),柠檬烯(1.37%),芳樟醇(1.29%).

  14. National, holistic, watershed-scale approach to understand the sources, transport, and fate of agricultural chemicals

    Science.gov (United States)

    Capel, P.D.; McCarthy, K.A.; Barbash, J.E.

    2008-01-01

    This paper is an introduction to the following series of papers that report on in-depth investigations that have been conducted at five agricultural study areas across the United States in order to gain insights into how environmental processes and agricultural practices interact to determine the transport and fate of agricultural chemicals in the environment. These are the first study areas in an ongoing national study. The study areas were selected, based on the combination of cropping patterns and hydrologic setting, as representative of nationally important agricultural settings to form a basis for extrapolation to unstudied areas. The holistic, watershed-scale study design that involves multiple environmental compartments and that employs both field observations and simulation modeling is presented. This paper introduces the overall study design and presents an overview of the hydrology of the five study areas. Copyright ?? 2008 by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America. All rights reserved.

  15. Fabrication of FeSe superconducting films with chemical transport deposition process

    Science.gov (United States)

    Feng, J. Q.; Zhang, S. N.; Liu, J. X.; Hao, Q. B.; Li, C. S.; Zhang, P. X.

    2017-07-01

    FeSe Superconducting films were fabricated with a chemical transport deposition process. During the fabrication process, Fe foils were adopted as substrates and Se powders were put at one end of the tube furnace. During the heating process, Se powders were vaporized, and vaporized atoms were carried by Ar flow and deposited on the Fe substrates. With a heat treatment process under proper temperature, superconducting tetragonal β-FeSe phase can be obtained. The effects of key parameters, including the sintering temperatures and the distances between Fe substrates and Se source on the phase composition and morphology of the obtained films were systematically investigated. The superconducting transition temperature of 7.8 K was obtained on the optimized film. By further optimization of the heat treatment process, it is promising to fabricate FeSe films with higher superconducting phase content and better superconducting properties.

  16. AB-stacked multilayer graphene synthesized via chemical vapor deposition: a characterization by hot carrier transport.

    Science.gov (United States)

    Diaz-Pinto, Carlos; De, Debtanu; Hadjiev, Viktor G; Peng, Haibing

    2012-02-28

    We report the synthesis of AB-stacked multilayer graphene via ambient pressure chemical vapor deposition on Cu foils and demonstrate a method to construct suspended multilayer graphene devices. In four-terminal geometry, such devices were characterized by hot carrier transport at temperatures down to 240 mK and in magnetic fields up to 14 T. The differential conductance (dI/dV) shows a characteristic dip at longitudinal voltage bias V = 0 at low temperatures, indicating the presence of hot electron effect due to a weak electron-phonon coupling. Under magnetic fields, the magnitude of the dI/dV dip diminishes through the enhanced intra-Landau level cyclotron phonon scattering. Our results provide new perspectives in obtaining and understanding AB-stacked multilayer graphene, important for future graphene-based applications.

  17. Effects of growth pressure on morphology of ZnO nanostructures by chemical vapor transport

    Science.gov (United States)

    Babu, Eadi Sunil; Kim, Sungjin; Song, Jung-Hoon; Hong, Soon-Ku

    2016-08-01

    The effect of growth pressure on the morphology of the ZnO nanostructures in chemical vapor transport by using Zn powder and oxygen as source materials has been investigated. Highly uniform aligned ZnO nanorods or multifaceted tripod structures were grown depending on the growth pressure. The mechanism governing the morphology change was explained by the relative concentration of Zn vapor and supersaturation based on experimental observations. It was concluded that heterogeneous nucleation on the substrate is enhanced at low growth pressure, while homogeneous nucleation from vapor phase is enhanced at high growth pressure. The difference resulted in different morphology of ZnO nanostructures. ZnO nanorods grown at optimized condition were used for the fabrication of gas sensor for the detection of H2 gas.

  18. Modeling of gas phase diffusion transport during chemical vapor infiltration process

    Institute of Scientific and Technical Information of China (English)

    肖鹏; 李娣; 徐永东; 黄伯云

    2002-01-01

    In order to improve the uniformity of both the concentration of gaseous reagent and the deposition of matrix within micro-pores during the chemical vapor infiltration (CVI) process, a calculation modeling of gas phase diffusion transport within micro-pores was established. Taken CH3SiCl3 as precursor for depositing SiC as example, the diffusion coefficient, decomposing reaction rate, concentration within the reactor, and concentration distributing profiling of MTS within micro-pore were accounted, respectively. The results indicate that, increasing the ratio of diffusion coefficient to decomposition rate constant of precursor MTS is propitious to decrease the densification gradient of parts, and decreasing the aspect ratio (L/D) of micro-pore is favorable to make the concentration uniform within pores.

  19. Emissions and transport of NOx over East Asia diagnosed by satellite and in-situ observations and chemical transport model results

    Science.gov (United States)

    Lee, H.; Kim, S.; Brioude, J.; Cooper, O. R.; Frost, G. J.; Trainer, M.; Kim, C.

    2012-12-01

    Nitrogen dioxide (NO2) columns observed from space have been useful in detecting the increase of NOx emissions over East Asia in accordance with rapid growth in its economy. In addition to emissions, transport can be an important factor to determine the observed satellite NO2 columns in this region. Satellite tropospheric NO2 columns showed maximum in winter and minimum in summer over the high emission areas in China, as lifetime of NO2 decreases with increase of sunlight. However, secondary peaks in the satellite NO2 columns were found in spring in both Korea and Japan, which may be influenced by transport of NOx within East Asia. Surface in-situ observations confirm the findings from the satellite measurements. The large-scale distribution of satellite NO2 columns over East Asia and the Pacific Ocean showed that the locations of NO2 column maxima coincided with wind convergence zones that change with seasons. In spring, the convergence zone is located over 30-40°N, leading to the most efficient transport of the emissions from southern China to downwind areas including Korea, Japan, and western coastal regions of the United States. We employed a Lagrangian particle dispersion model to identify the sources of the observed springtime maximum NO2. In order to understand chemical processing during the transport and quantify the roles of emissions and transport in local NOx budgets, we will also present the results from a regional chemical transport model.

  20. The urban atmosphere as a non-point source for the transport of MTBE and other volatile organic compounds (VOCS) to shallow groundwater

    Science.gov (United States)

    Pankow, J.F.; Thomson, N.R.; Johnson, R.L.; Baehr, A.L.; Zogorski, J.S.

    1997-01-01

    Infiltration and dispersion (including molecular diffusion) can transport volatile organic compounds (VOCs) from urban air into shallow groundwater. The gasoline additive methyl-tert-butyl ether (MTBE) is of special interest because of its (1) current levels in some urban air, (2) strong partitioning from air into water, (3) resistance to degradation, (4) use as an octane-booster since the 1970s, (5) rapidly increasing use in the 1990s to reduce CO and O3 in urban air, and (6) its frequent detection rat lOW microgram per liter levels in shallow urban groundwater in Denver, New England, and elsewhere. Numerical simulations were conducted using a l-D model domain set in medium sand (depth to water table = 5 m) to provide a test of whether MTBE and other atmospheric VOCs could move to shallow groundwater within the 10-15 y time frame over which MTBE has now been used in large amounts. Degradation and sorption were assumed negligible. In case 1 (no infiltration, steady atmospheric source), 10 y was not long enough to permit significant VOC movement by diffusion into shallow groundwater. Case 2 considered a steady atmospheric source plus 36 cm/y of net infiltration; groundwater at 2 m below the water table became nearly saturated with atmospheric levels of VOC within 5 y. Case 3 was similar to case 2, but considered the source to be seasonal being 'on' for only 5 of 12 months each year, as with the use of MTBE during the winter fuel-oxygenate season; groundwater at 2 m below the water table became equilibrated with 5/12 of the 'source-on' concentration within 5 y. Cases 4 and 5 added an evapotranspiration (ET) loss of 36 cm/y, resulting in no net recharge. Case 4 took the ET from the surface, and case 5 took the ET from the capillary fringe at a depth of 3.5 m. Net VOC mass transfer to shallow groundwater after 5 y was less for both cases 4 and 5 than for case 3. However, it was significantly greater for cases 4 and 5 than for case 1, even though cases 1, 4, add 5 were

  1. Molecular Diffusion of Volatiles in Lunar Regolith during the Resource Prospector Mission Sample Acquisition

    Science.gov (United States)

    Teodoro, L. A.; Colaprete, A.; Roush, T. L.; Elphic, R. C.; Cook, A.; Kleinhenz, J.; Fritzler, E.; Smith, J. T.; Zacny, K.

    2016-12-01

    In the context of NASA's Resource Prospector (RP) mission to the high latitudes and permanently shadowed regions of the Moon, we study 3D models of volatile transport in the lunar regolith. This mission's goal is to extract and identify volatile species in the top meter of the lunar regolith layer. Roughly, RP consists of 5 elements: i) the Neutron Spectrometer System will search for high hydrogen concentrations and in turn select optimum drilling locations; ii) The Near Infrared Volatile Spectrometer System (NIRVSS) will characterize the nature of the surficial water ice; iii) The Drill Sub-system will extract samples from the top meter of the lunar surface and deliver them to the Oxygen and Volatile Extraction Node (OVEN); iv) OVEN will heat up the sample and extract the volatiles therein, that will be v) transferred to the Lunar Advanced Volatiles Analysis system for chemical composition analysis. A series of vacuum cryogenic experiments have been carried out at Glenn Research Center with the aim of quantifying the volatile losses during the drilling/sample acquisition phase and sample delivery to crucibles steps. These experiments' outputs include: i) Pressure measurements of several chemical species (e.g. H2O, Ar); ii) Temperature measurements within and at the surface of the lunar simulant using thermocouples; and iii) Surficial temperature NIRVSS measurements. Here, we report on the numerical modeling we are carrying out to understand the physics underpinning these experiments. The models include 2 main parts: i) reliable computation of temperature variation throughout the lunar soil container during the experiment as constrained by temperature measurements; and ii) molecular diffusion of volatiles. The latter includes both Fick's (flight of the molecules in the porous) and Knudsen's (sublimation of volatile molecules at the grain surface) laws. We also mimic the soil porosity by randomly allocating 75 microns particles in the simulation volume. Our

  2. Electrical transport properties of graphene nanowalls grown at low temperature using plasma enhanced chemical vapor deposition

    Science.gov (United States)

    Zhao, Rong; Ahktar, Meysam; Alruqi, Adel; Dharmasena, Ruchira; Jasinski, Jacek B.; Thantirige, Rukshan M.; Sumanasekera, Gamini U.

    2017-05-01

    In this work, we report the electrical transport properties of uniform and vertically oriented graphene (graphene nanowalls) directly synthesized on multiple substrates including glass, Si/SiO2 wafers, and copper foils using radio-frequency plasma enhanced chemical vapor deposition (PECVD) with methane (CH4) as the precursor at relatively low temperatures. The temperature for optimum growth was established with the aid of transmission electron microscopy, scanning electron microscopy, and Raman spectroscopy. This approach offers means for low-cost graphene nanowalls growth on an arbitrary substrate with the added advantage of transfer-free device fabrication. The temperature dependence of the electrical transport properties (resistivity and thermopower) were studied in the temperature range, 30-300 K and analyzed with a combination of 2D-variable range hopping (VRH) and thermally activated (TA) conduction mechanisms. An anomalous temperature dependence of the thermopower was observed for all the samples and explained with a combination of a diffusion term having a linear temperature dependence plus a term with an inverse temperature dependence.

  3. Mixed brush of chemically and physically adsorbed polymers under shear: Inverse transport of the physisorbed species

    Science.gov (United States)

    Pastorino, C.; Müller, M.

    2014-01-01

    We study mixed brushes under shear flow by molecular dynamics simulation with an explicit solvent. The primary brush is formed by chemically grafting polymers to a solid substrate, the secondary brush is comprised of shorter, physically end-adsorbed molecules that can laterally diffuse. By virtue of the immobility of the grafted end-points of the primary brush, its individual macromolecules perform a cyclic motion. If there is a well defined solvent-brush interface, this cyclic motion of the primary brush molecules will collectively result in the reversal of the flow inside of the primary brush. This backflow, linear in the shear rate, gives rise to the transport of the shorter, physically end-adsorbed molecules in the opposite direction of the solvent flow. We discuss which conditions are necessary to observe this counter-intuitive phenomenon. Comparing Poiseuille and Couette flow we demonstrate that the magnitude of the local shear rate at the brush-liquid interface dictates the cyclic motion and concomitant inversion of transport but that these universal effects are independent of the type of driving the flow.

  4. Chemical vapor transport and characterization of MnBi2Se4

    Science.gov (United States)

    Nowka, Christian; Gellesch, Markus; Enrique Hamann Borrero, Jorge; Partzsch, Sven; Wuttke, Christoph; Steckel, Frank; Hess, Christian; Wolter, Anja U. B.; Teresa Corredor Bohorquez, Laura; Büchner, Bernd; Hampel, Silke

    2017-02-01

    Layered metal chalcogenides such as MnBi2Se4 are interesting candidates for a wide field of applications such as for thermo- and photoelectrics. High-quality single crystals are necessary in order to investigate their properties which can be prepared by chemical vapor transport (CVT). The CVT of MnBi2Se4 has not been investigated until this point and is subject of the presented paper. We obtained needle-like MnBi2Se4 single crystals with a length up to 15 mm. The magnetic characterization has shown an antiferromagnetic transition around 14 K. Additionally, electrical transport described MnBi2Se4 as a narrow band-gap semiconductor (EGap=0.15 eV). Thermodynamic data for MnBi2Se4 at room temperature were determined to H ° = - 305 KJ ·mol-1 , S=321 J K-1·mol-1 and Cp = 167.568 + 25.979 ·10-3 · TJ ·K-1 ·mol-1 , respectively. Our results on CVT-grown single crystals confirm reported data from literature and complete the data set for MnBi2Se4.

  5. Transport coefficients of heavy quarks around $T_c$ at finite quark chemical potential

    CERN Document Server

    Berrehrah, H; Aichelin, J; Cassing, W; Torres-Rincon, J M; Bratkovskaya, E

    2014-01-01

    The interactions of heavy quarks with the partonic environment at finite temperature $T$ and finite quark chemical potential $\\mu_q$ are investigated in terms of transport coefficients within the Dynamical Quasi-Particle model (DQPM) designed to reproduce the lattice-QCD results (including the partonic equation of state) in thermodynamic equilibrium. These results are confronted with those of nuclear many-body calculations close to the critical temperature $T_c$. The hadronic and partonic spatial diffusion coefficients join smoothly and show a pronounced minimum around $T_c$, at $\\mu_q=0$ as well as at finite $\\mu_q$. Close and above $T_c$ its absolute value matches the lQCD calculations for $\\mu_q=0$. The smooth transition of the heavy quark transport coefficients from the hadronic to the partonic medium corresponds to a cross over in line with lattice calculations, and differs substantially from perturbative QCD (pQCD) calculations which show a large discontinuity at $T_c$. This indicates that in the vicini...

  6. Improving the representation of secondary organic aerosol (SOA in the MOZART-4 global chemical transport model

    Directory of Open Access Journals (Sweden)

    A. Mahmud

    2012-12-01

    Full Text Available The secondary organic aerosol (SOA module in the Model for Ozone and Related chemical Tracers, version 4 (MOZART-4 has been updated by replacing existing two-product (2p parameters with those obtained from two-product volatility basis set (2p-VBS fits, and by treating SOA formation from the following volatile organic compounds (VOCs: isoprene, propene and lumped alkenes. Strong seasonal and spatial variations in global SOA distributions were demonstrated, with significant differences in the predicted concentrations between the base-case and updated model versions. The base-case MOZART-4 predicted annual average SOA of 0.36 ± 0.50 μg m−3 in South America, 0.31 ± 0.38 μg m−3 in Indonesia, 0.09 ± 0.05 μg m−3 in the USA, and 0.12 ± 0.07 μg m−3 in Europe. Concentrations from the updated versions of the model showed a~marked increase in annual average SOA. Using the updated set of parameters alone (MZ4-v1 increased annual average SOA by ~8%, ~16%, ~56%, and ~108% from the base-case in South America, Indonesia, USA, and Europe, respectively. Treatment of additional parent VOCs (MZ4-v2 resulted in an even more dramatic increase of ~178–406% in annual average SOA for these regions over the base-case. The increases in predicted SOA concentrations further resulted in increases in corresponding SOA contributions to annual average total aerosol optical depth (AOD by <1% for MZ4-v1 and ~1–6% for MZ4-v2. Estimated global SOA production was ~6.6 Tg yr−1 and ~19.1 Tg yr−1 with corresponding burdens of ~0.24 Tg and ~0.59 Tg using MZ4-v1 and MZ4-v2, respectively. The SOA budgets predicted in the current study fall well within reported ranges for similar modeling studies, 6.7 to 96 Tg yr−1, but are lower than recently reported observationally-constrained values, 50 to 380 Tg yr−1. With MZ4-v2, simulated SOA concentrations at the surface were also in

  7. Improving the representation of secondary organic aerosol (SOA in the MOZART-4 global chemical transport model

    Directory of Open Access Journals (Sweden)

    A. Mahmud

    2013-07-01

    Full Text Available The secondary organic aerosol (SOA module in the Model for Ozone and Related Chemical Tracers, version 4 (MOZART-4 was updated by replacing existing two-product (2p parameters with those obtained from two-product volatility basis set (2p-VBS fits (MZ4-C1, and by treating SOA formation from the following additional volatile organic compounds (VOCs: isoprene, propene and lumped alkenes (MZ4-C2. Strong seasonal and spatial variations in global SOA distributions were demonstrated, with significant differences in the predicted concentrations between the base case and updated model simulations. Updates to the model resulted in significant increases in annual average SOA mass concentrations, particularly for the MZ4-C2 simulation in which the additional SOA precursor VOCs were treated. Annual average SOA concentrations predicted by the MZ4-C2 simulation were 1.00 ± 1.04 μg m−3 in South America, 1.57 ± 1.88 μg m−3 in Indonesia, 0.37 ± 0.27 μg m−3 in the USA, and 0.47 ± 0.29 μg m−3 in Europe with corresponding increases of 178, 406, 311 and 292% over the base-case simulation, respectively, primarily due to inclusion of isoprene. The increases in predicted SOA mass concentrations resulted in corresponding increases in SOA contributions to annual average total aerosol optical depth (AOD by ~ 1–6%. Estimated global SOA production was 5.8, 6.6 and 19.1 Tg yr−1 with corresponding burdens of 0.22, 0.24 and 0.59 Tg for the base-case, MZ4-C1 and MZ4-C2 simulations, respectively. The predicted SOA budgets fell well within reported ranges for comparable modeling studies, 6.7 to 96 Tg yr−1, but were lower than recently reported observationally constrained values, 50 to 380 Tg yr−1. For MZ4-C2, simulated SOA concentrations at the surface also were in reasonable agreement with comparable modeling studies and observations. Total organic aerosol (OA mass concentrations at the surface, however, were slightly over-predicted in Europe, Amazonian

  8. Improving the representation of secondary organic aerosol (SOA) in the MOZART-4 global chemical transport model

    Science.gov (United States)

    Mahmud, A.; Barsanti, K.

    2013-07-01

    The secondary organic aerosol (SOA) module in the Model for Ozone and Related Chemical Tracers, version 4 (MOZART-4) was updated by replacing existing two-product (2p) parameters with those obtained from two-product volatility basis set (2p-VBS) fits (MZ4-C1), and by treating SOA formation from the following additional volatile organic compounds (VOCs): isoprene, propene and lumped alkenes (MZ4-C2). Strong seasonal and spatial variations in global SOA distributions were demonstrated, with significant differences in the predicted concentrations between the base case and updated model simulations. Updates to the model resulted in significant increases in annual average SOA mass concentrations, particularly for the MZ4-C2 simulation in which the additional SOA precursor VOCs were treated. Annual average SOA concentrations predicted by the MZ4-C2 simulation were 1.00 ± 1.04 μg m-3 in South America, 1.57 ± 1.88 μg m-3 in Indonesia, 0.37 ± 0.27 μg m-3 in the USA, and 0.47 ± 0.29 μg m-3 in Europe with corresponding increases of 178, 406, 311 and 292% over the base-case simulation, respectively, primarily due to inclusion of isoprene. The increases in predicted SOA mass concentrations resulted in corresponding increases in SOA contributions to annual average total aerosol optical depth (AOD) by ~ 1-6%. Estimated global SOA production was 5.8, 6.6 and 19.1 Tg yr-1 with corresponding burdens of 0.22, 0.24 and 0.59 Tg for the base-case, MZ4-C1 and MZ4-C2 simulations, respectively. The predicted SOA budgets fell well within reported ranges for comparable modeling studies, 6.7 to 96 Tg yr-1, but were lower than recently reported observationally constrained values, 50 to 380 Tg yr-1. For MZ4-C2, simulated SOA concentrations at the surface also were in reasonable agreement with comparable modeling studies and observations. Total organic aerosol (OA) mass concentrations at the surface, however, were slightly over-predicted in Europe, Amazonian regions and Malaysian Borneo

  9. A multimedia fate and chemical transport modeling system for pesticides: II. Model evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Li Rong; Yang Fuquan; Sloan, James J [Department of Earth and Environmental Sciences, University of Waterloo, Waterloo, ON, N2L 3G1 (Canada); Trevor Scholtz, M, E-mail: sloanj@connect.uwaterloo.ca [ORTECH Environmental, 2395 Speakman Drive, Mississauga, ON, L5K 1B3 (Canada)

    2011-07-15

    Pesticides have adverse health effects and can be transported over long distances to contaminate sensitive ecosystems. To address problems caused by environmental pesticides we developed a multimedia multi-pollutant modeling system, and here we present an evaluation of the model by comparing modeled results against measurements. The modeled toxaphene air concentrations for two sites, in Louisiana (LA) and Michigan (MI), are in good agreement with measurements (average concentrations agree to within a factor of 2). Because the residue inventory showed no soil residues at these two sites, resulting in no emissions, the concentrations must be caused by transport; the good agreement between the modeled and measured concentrations suggests that the model simulates atmospheric transport accurately. Compared to the LA and MI sites, the measured air concentrations at two other sites having toxaphene soil residues leading to emissions, in Indiana and Arkansas, showed more pronounced seasonal variability (higher in warmer months); this pattern was also captured by the model. The model-predicted toxaphene concentration fraction on particles (0.5-5%) agrees well with measurement-based estimates (3% or 6%). There is also good agreement between modeled and measured dry (1:1) and wet (within a factor of less than 2) depositions in Lake Ontario. Additionally this study identified erroneous soil residue data around a site in Texas in a published US toxaphene residue inventory, which led to very low modeled air concentrations at this site. Except for the erroneous soil residue data around this site, the good agreement between the modeled and observed results implies that both the US and Mexican toxaphene soil residue inventories are reasonably good. This agreement also suggests that the modeling system is capable of simulating the important physical and chemical processes in the multimedia compartments.

  10. Chemical vapor transport and solid-state exchange synthesis of new copper selenite bromides

    Science.gov (United States)

    Charkin, Dmitri O.; Kayukov, Roman A.; Zagidullin, Karim A.; Siidra, Oleg I.

    2017-02-01

    A new dimorphic copper selenite bromide, Cu5(SeO3)4Br2 was obtained via chemical transport reactions. α-Cu5(SeO3)4Br2, monoclinic (1m) and β-Cu5(SeO3)4Br2, triclinic (1a) polymorphs were produced simultaneously upon reaction of amorphous, partially dehydrated copper selenite and copper bromide. 1m is similar to Cu5(SeO3)4Cl2, whereas 1a is distantly related to Ni5(SeO3)4Br2 and Co5(SeO3)4Br2. Attempts to reproduce synthesis of 1a via exchange reaction between Na2SeO3 and CuBr2 resulted in a new Na2[Cu7O2](SeO3)4Br4 (2). Current study demonstrates for the first time, that both chemical vapor and exchange reactions can be employed in preparation of new selenite halides.

  11. Preferential flow effects on transport and fate of chemicals and microorganisms in soils irrigated with wastewater

    Science.gov (United States)

    Puddu, Rita; Corrias, Roberto; Dessena, Maria Antonietta; Ferralis, Marcella; Marras, Gabriele; Pin, Paola; Spanu, Paola

    2010-05-01

    This work is part of a multidisciplinary research properly planned by the ENAS (Cagliari-Sardinia-Italy) to verify the consequences of urban wastewater reuse in irrigation practices on chemical, biological and hydrological behavior of agricultural soils of the Had as Soualem area (Morocco). The area consists of Fluventic Haploxerept soils, according to USDA Soil Taxonomy. Undisturbed large soil columns, 70 cm height and 20 cm diameter, were collected from plots, the locations of which were preliminarily individuated through a prior pedological study. The soils are characterized by an apparent structure, suggesting that preferential flow processes may occur in the study area, which may impact usable groundwater at depth. Wastewater reuse for irrigation simultaneously solves water shortage and wastewater disposal problems. Unfortunately, wastewaters generally contain high concentrations of suspended and dissolved solids, both organic and inorganic, and microbial contaminants (virus and bacteria) added to wastewater during domestic and industrial usage. Most of these contaminants are only partially removed during conventional sewage treatment so they remain in the irrigation water. Although adsorbing ions and microbes are relatively immobile within porous media, preferential flow and adsorption to mobile colloids can enhance their transport. There is limited knowledge regarding the role of preferential flow and colloidal transport on adsorbing contaminants. The main aim of this research is to determine the influence of preferential flow and colloids on wastewater contaminant transport. Leaching rates and arrival time of wastewater contaminants will be determined using field and laboratory measurements at the study sites in combination with preferential flow numerical modeling. To achieve these objectives the soil columns were analyzed for physical, chemical, and microbial characterization. At the laboratory, an experimental facility was set up and sensors for

  12. PM10 Concentration Estimates over Costa Rica using Chemical Transport Modeling Techniques

    Science.gov (United States)

    Briceno-Castillo, J. S.; Vidaurre, G.; Herrera, J.; Mora, R.; Rivera-fernandez, E. R.; Duran-Quesada, A. M.

    2016-12-01

    Aerosol pollution has become a major issue in Costa Rica because of the urban development that induces an increase in vehicle and industrial emissions. The Metropolitan area in Costa Rica is a valley ( 1,967 km2 area) with a population of 2.6 million. This area concentrates 60% of the country's total industry and 57% of its vehicle emissions. In addition, this area is impacted by biogenic emissions coming from national forests surround it and windblown dust from the Sahara Desert transported by the Trade winds. PM10 and other criteria pollutants have been measured in the past 12 years. However, those monitor stations are single points of observation and do not represent the spatial and temporal resolution that the Costa Rican national government requires for long term policy decisions and health effects assessments. This investigation uses the Weather Research and Forecasting model coupled with Chemistry version 3.7 (WRF-Chem) to forecast PM10 concentration over Costa Rica in 2013. The temporal scales take into consideration the dry, rainy, and transition seasons of the country. The spatial domain was constructed with a master domain (27 km resolution) and multiple nested-domains (9, 3, and 1 km respectively) that include the total area of Costa Rica. The meteorology data bases for this model are from the European Centre for Medium-Range Weather Forecasts (ECMWF) Interim Reanalysis (Era-Interim; Dee et al. 2011). In addition, the chemical transport model uses emissions inventories from the PREP-CHEM-SRC tool, because of the lack of an appropriate national emission inventory for this investigation. The total average of PM10 observed at the metropolitan area of Costa Rica was 26±9 μgm-3 in 2013. According to the World Health Organization, this result exceeds the PM10 standard established in the air quality guidelines (WHO 2005). The final goal of this investigation is to evaluate the chemical transport simulations with ground-level measurements from more than 10

  13. Observation operator for the assimilation of aerosol type resolving satellite measurements into a chemical transport model

    Directory of Open Access Journals (Sweden)

    M. Schroedter-Homscheidt

    2010-11-01

    Full Text Available Modelling of aerosol particles with chemical transport models is still based mainly on static emission databases while episodic emissions cannot be treated sufficiently. To overcome this situation, a coupling of chemical mass concentration modelling with satellite-based measurements relying on physical and optical principles has been developed. This study deals with the observation operator for a component-wise assimilation of satellite measurements. It treats aerosol particles classified into water soluble, water insoluble, soot, sea salt and mineral dust containing aerosol particles in the atmospheric boundary layer as separately assimilated aerosol components. It builds on a mapping of aerosol classes used both in observation and model space taking their optical and chemical properties into account. Refractive indices for primary organic carbon particles, anthropogenic particles, and secondary organic species have been defined based on a literature review. Together with a treatment of different size distributions in observations and model state, this allows transforming the background from mass concentrations into aerosol optical depths. A two-dimensional, variational assimilation is applied for component-wise aerosol optical depths. Error covariance matrices are defined based on a validation against AERONET sun photometer measurements. Analysis fields are assessed threefold: (1 through validation against AERONET especially in Saharan dust outbreak situations, (2 through comparison with the British Black Smoke and Sulphur Dioxide Network for soot-containing particles, and (3 through comparison with measurements of the water soluble components SO4, NH4, and NO3 conducted by the EMEP (European Monitoring and Evaluation Programme network. Separately, for the water soluble, the soot and the mineral dust aerosol components a bias reduction and subsequent a root mean square error reduction is observed in the

  14. Quantifying the loss of information in source attribution problems using the adjoint method in global models of atmospheric chemical transport

    OpenAIRE

    2013-01-01

    It is of crucial importance to be able to identify the location of atmospheric pollution sources in our planet. Global models of atmospheric transport in combination with diverse Earth observing systems are a natural choice to achieve this goal. It is shown that the ability to successfully reconstruct the location and magnitude of an instantaneous source in global chemical transport models (CTMs) decreases rapidly as a function of the time interval between the pollution release and the observ...

  15. Chemical and physical characteristics of long-range transport submicron particles at the central Tibet Plateau

    Science.gov (United States)

    Xu, J.; Zhang, Q.; Shi, J.; Ge, X.; Xie, C.; Wang, J.

    2016-12-01

    Tibetan Plateau, the biggest and highest plateau on the Earth, is an ideal location for studying long range transport of air pollution due to the minimum of local emission. Recent studies in this region have revealed a significant influx of air pollution from south Asia during pre-monsoon period because of the favorable atmospheric circulation and less precipitation. In order to characterize the chemical composition of aerosol particles in this pristine area and elucidate the sources and optical properties of transported aerosol pollutants, we conducted an intensive field study during June 2015 at a high elevation station (4730 m a.s.l) on the central Tibetan Plateau by deploying a suite of advanced instruments including an Aerodyne high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS), a nephelometer, and a multi-angle absorption photometer (MAAP). The average mass concentration of submicron particular matter (PM1) for the whole campaign period was 1.85 µg m-3, with organics accounting for 64% of the mass, followed by sulfate (16%), black carbon (9%), ammonium (8%), and nitrate (3%). The mass concentrations and chemical properties of PM1 were significantly different between pre-monsoon and monsoon periods. Elevated aerosol pollution episodes were observed during pre-monsoon period, while aerosol concentrations were persistently low during monsoon period. Aerosol composition was generally similar during the whole campaign period. However, organic aerosol was more oxidized during premonsoon period with an average atomic oxygen-to-carbon (O/C) ratio of = 0.7 compared to O/C = 0.52 during monsoon period. HYSPLIT trajectory calculations revealed that most of the arriving air masses traveled long distances (>1,000 km) and went through the northwest of India during premonsoon period. Positive matrix factorization of the HR-ToF-AMS spectra of organic aerosol identified two oxygenated organic aerosol (OOA) factors - a less oxidized OOA (LO-OOA) and a more

  16. Monitoring the fate and transport of deicing chemicals in lysimeter experiments

    Science.gov (United States)

    Lißner, H.; Wehrer, M.; Totsche, K. U.

    2012-04-01

    Large amounts of the deicing chemicals (DIC) propylene glycol (PG) and formate are spread for removal of snow and ice on the aircrafts and airfields every winter. A considerable amount of these chemicals are carried into surrounding areas, where they mix with snow and infiltrate in the soil during snowmelt. Even though DIC are easily degradable, the high mobility and the high biological oxygen demand of PG in particular can influence the hydrogeochemistry of the unsaturated and saturated zone. The aims of the study were to evaluate and quantify transport of deicing chemicals during snowmelt under field conditions, and to study effects of DIC degradation on the hydrogeochemistry of the unsaturated zone. Eight undisturbed soil cores (0.3 m x 1 m, 0.071 m3) were retrieved at the Gardermoen Airport, Norway, and installed as non-weighable small scale lysimeters at a nearby field site. Before snowmelt in March 2010, a mix of snow containing 350 g/m2 PG, 71 g/m2 formate, and 17 g/m2 of bromide were added to the lysimeters. To determine the fate and transport of PG we monitored PG and its metabolites, bromide, manganese, and iron in the seepage water. High cumulative infiltration and marginal degradation of PG during the snowmelt period allowed up to 50 % of the PG to leave the upper, microbially most active, region of the soil. Only marginal concentrations of formate were analysed in all lysimeters, indicating fast degradation and favoured metabolism by soil bacteria compared to PG. Low contents of metabolites and the concurrent breakthrough of PG and Br in the seepage water even imply that PG was not significantly degraded before June. Redox values down to 200 mV in April, the detection of propionate and manganese, as well as a rise in pH, suggest partially anearobic localities in the soil, not only during high soil water saturation in April and May but also during summer when PG degradation was very efficient. In the longterm, the intense depletion of electron acceptors

  17. Sensitivity of chemistry-transport model simulations to the duration of chemical and transport operators: a case study with GEOS-Chem v10-01

    Science.gov (United States)

    Philip, Sajeev; Martin, Randall V.; Keller, Christoph A.

    2016-05-01

    Chemistry-transport models involve considerable computational expense. Fine temporal resolution offers accuracy at the expense of computation time. Assessment is needed of the sensitivity of simulation accuracy to the duration of chemical and transport operators. We conduct a series of simulations with the GEOS-Chem chemistry-transport model at different temporal and spatial resolutions to examine the sensitivity of simulated atmospheric composition to operator duration. Subsequently, we compare the species simulated with operator durations from 10 to 60 min as typically used by global chemistry-transport models, and identify the operator durations that optimize both computational expense and simulation accuracy. We find that longer continuous transport operator duration increases concentrations of emitted species such as nitrogen oxides and carbon monoxide since a more homogeneous distribution reduces loss through chemical reactions and dry deposition. The increased concentrations of ozone precursors increase ozone production with longer transport operator duration. Longer chemical operator duration decreases sulfate and ammonium but increases nitrate due to feedbacks with in-cloud sulfur dioxide oxidation and aerosol thermodynamics. The simulation duration decreases by up to a factor of 5 from fine (5 min) to coarse (60 min) operator duration. We assess the change in simulation accuracy with resolution by comparing the root mean square difference in ground-level concentrations of nitrogen oxides, secondary inorganic aerosols, ozone and carbon monoxide with a finer temporal or spatial resolution taken as "truth". Relative simulation error for these species increases by more than a factor of 5 from the shortest (5 min) to longest (60 min) operator duration. Chemical operator duration twice that of the transport operator duration offers more simulation accuracy per unit computation. However, the relative simulation error from coarser spatial resolution generally

  18. Environmental genotoxicity assessment along the transport routes of chemical munitions leading to the dumping areas in the Baltic Sea.

    Science.gov (United States)

    Baršienė, Janina; Butrimavičienė, Laura; Grygiel, Włodzimierz; Stunžėnas, Virmantas; Valskienė, Roberta; Greiciūnaitė, Janina; Stankevičiūtė, Milda

    2016-02-15

    The frequencies of micronuclei (MN), nuclear buds (NB) and nuclear buds on filament (NBf) were examined in 660 specimens of herring (Clupea harengus) collected in 2009-2014 at 65 study stations located mainly along the chemical munition transport routes in the Baltic Sea. The frequency of nuclear abnormalities was strongly increased in herring caught at four stations located close to chemical munition dumping sites, or CWAs - substances (chemical warfare agents) in sediments. Significant increase of MN, NB and NBf was observed in fish caught November 2010-2013 compared to 2009. The most significantly increased genotoxicity responses were recorded in fish caught at stations along CW (chemical weapons) transport routes, close to the Bornholm CW dumping area, in zones with CWAs in sediments and with oil-gas platforms.

  19. Effect of chemical degradation on fluxes of reactive compounds – a study with a stochastic Lagrangian transport model

    Directory of Open Access Journals (Sweden)

    J. Rinne

    2012-06-01

    Full Text Available In the analyses of VOC fluxes measured above plant canopies, one usually assumes the flux above canopy to equal the exchange at the surface. Thus one assumes the chemical degradation to be much slower than the turbulent transport. We used a stochastic Lagrangian transport model in which the chemical degradation was described as first order decay in order to study the effect of the chemical degradation on above canopy fluxes of chemically reactive species. With the model we explored the sensitivity of the ratio of the above canopy flux to the surface emission on several parameters such as chemical lifetime of the compound, friction velocity, stability, and canopy density. Our results show that friction velocity and chemical lifetime affected the loss during transport the most. The canopy density had a significant effect if the chemically reactive compound was emitted from the forest floor. We used the results of the simulations together with oxidant data measured during HUMPPA-COPEC-2010 campaign at a Scots pine site to estimate the effect of the chemistry on fluxes of three typical biogenic VOCs, isoprene, α-pinene, and β-caryophyllene. Of these, the chemical degradation had a major effect on the fluxes of the most reactive species β-caryophyllene, while the fluxes of α-pinene were affected during nighttime. For these two compounds representing the mono- and sesquiterpenes groups, the effect of chemical degradation had also a significant diurnal cycle with the highest chemical loss at night. The different day and night time loss terms need to be accounted for, when measured fluxes of reactive compounds are used to reveal relations between primary emission and environmental parameters.

  20. Evaluation of lateral boundary conditions in a regional chemical transport model

    Directory of Open Access Journals (Sweden)

    E. Andersson

    2015-07-01

    Full Text Available Hemispheric transport of air pollutants can have a significant impact on regional air quality, as well as on the effect of air pollutants on regional climate. An accurate representation of hemispheric transport in regional chemical transport models (CTMs depends on the specification of the lateral boundary conditions (LBCs. This study investigates the use of new LBCs of two moderately long-lived trace gases, CO and O3, for the European model domain. The LBCs are generated by use of the global EMEP MSC-W model; they are evaluated at the lateral boundaries by comparison with satellite observations of the Terra/MOPITT sensor (CO and the Aura/OMI sensor (O3 for use with European domain calculations with the Swedish Multi-scale Atmospheric Transport and CHemistry (MATCH model. The LBCs from the global EMEP model lie well within the satellite uncertainties for both CO and O3. The biases increase below 700 hPa for both species, although it should be noted that satellite data below this height are more influenced by a priori data and hence less reliable than at e.g. 500 hPa. CO is, on average, underestimated by the global model, while O3 tends to be overestimated during winter, and underestimated during summer. Next, the validated LBCs are applied in a dynamical and climatological setup, respectively, to the MATCH model, set up over the European domain. The MATCH results obtained with climatological and dynamic LBCs are then validated against independent satellite retrievals from the Aqua/AIRS sensor at 500 hPa, and against in situ ground observations from the Global Atmospheric Watch (GAW network. The application of the EMEP LBCs in the regional MATCH model greatly impacted the model results. The direct impact on ground-level concentrations strongly depends on the distance from the inflow boundary. The improvements of dynamic over climatological LBCs become most apparent when using AOT40 as a metric. Also, when focusing at ground observations taken

  1. Estimation of the acute inhalation hazards of chemicals based on route-to-route and local endpoint extrapolation: Experience from Bulk Maritime Transport

    NARCIS (Netherlands)

    Höfer, T.; James, D.; Syversen, T.; Bowmer, T.

    2011-01-01

    Data on acute lethal inhalation toxicity from animal studies are commonly required for assessing the hazards to human health of volatile, gaseous and dusty chemicals or their mixtures. The International Maritime Organisation (IMO) made the provision of acute inhalation toxicity data a mandatory

  2. Estimation of the acute inhalation hazards of chemicals based on route-to-route and local endpoint extrapolation: Experience from Bulk Maritime Transport

    NARCIS (Netherlands)

    Höfer, T.; James, D.; Syversen, T.; Bowmer, T.

    2011-01-01

    Data on acute lethal inhalation toxicity from animal studies are commonly required for assessing the hazards to human health of volatile, gaseous and dusty chemicals or their mixtures. The International Maritime Organisation (IMO) made the provision of acute inhalation toxicity data a mandatory requ

  3. Dynamic modeling of chemical fate and transport in multimedia environments at watershed scale-I: theoretical considerations and model implementation.

    Science.gov (United States)

    Luo, Yuzhou; Gao, Qiong; Yang, Xiusheng

    2007-04-01

    A geo-referenced environmental fate model was developed for analyzing unsteady-state dispersion and distribution of chemicals in multimedia environmental systems. Chemical transport processes were formulated in seven environmental compartments of air, canopy, surface soil, root-zone soil, vadose-zone soil, surface water, and sediment. The model assumed that the compartments were completely mixed and chemical equilibrium was established instantaneously between the sub-compartments within each compartment. A fugacity approach was utilized to formulate the mechanisms of diffusion, advection, physical interfacial transport, and transformation reactions. The governing equations of chemical mass balances in the environmental compartments were solved simultaneously to reflect the interactions between the compartments. A geographic information system (GIS) database and geospatial analysis were integrated into the chemical transport simulation to provide spatially explicit estimations of model parameters at watershed scale. Temporal variations of the environmental properties and source emissions were also considered in the parameter estimations. The outputs of the model included time-dependent chemical concentrations in each compartment and its sub-compartments, and inter-media mass fluxes between adjacent compartments at daily time steps.

  4. Evidences for redox reaction driven charge transfer and mass transport in metal-assisted chemical etching of silicon

    OpenAIRE

    Lingyu Kong; Binayak Dasgupta; Yi Ren; Parsian K. Mohseni; Minghui Hong; Xiuling Li; Wai Kin Chim; Sing Yang Chiam

    2016-01-01

    In this work, we investigate the transport processes governing the metal-assisted chemical etching (MacEtch) of silicon (Si). We show that in the oxidation of Si during the MacEtch process, the transport of the hole charges can be accomplished by the diffusion of metal ions. The oxidation of Si is subsequently governed by a redox reaction between the ions and Si. This represents a fundamentally different proposition in MacEtch whereby such transport is understood to occur through hole carrier...

  5. Transport and physico-chemical impact of trace gases and aerosols over Indian Ocean

    Science.gov (United States)

    Baray, Jean-Luc; Duflot, Valentin; Posny, Françoise; De Maziere, Martine; Courcoux, Yann; Metzger, Jean-Marc; Gabarrot, Franck; Chazette, Patrick; Bègue, Nelson; Liousse, Cathy; Cammas, Jean-Pierre

    2013-04-01

    Observations of ozone are performed with lidar and ozonesondes at Reunion Island University (21°S,55°E) since the 90s. These observations display the annual cycle of free tropospheric ozone, in relation with the seasonnality of austral biomass burning and stratosphere-troposphere exchange (Clain et al., 2010). In order to further characterize the transport and physico-chemical impact of trace gases and aerosols over Indian Ocean, we analyse : - African biomass burning emission GFED2 and GDRIBB inventories in 2009-2010. - carbon monoxide partial columns obtained with FTIR at Reunion Island in 2007. - aerosol measurements with lidar and photometer on board the Marion Dufresne vessel in Indian ocean in 2009. ozonesonde measurements at Kerguelen Island (49°S,70°E) from 2008 to 2009. These observations are analysed using FLEXPART dispersion model calculations and allow : - to establish differences in African biomass burning emission GFED2 and GDRIBB inventories. - to evidence an case of inter-hemispheric transport from south east Asia in the upper troposphere in July 2007. - to determinate the composition, expansion and origin of a biomass burning aerosol plume in september 2009 - to highlight the variations of the ozone baseline in the free troposphere at Kerguelen, in link with biomass burning in South Africa and America. Since 2012, a new altitude station is open at the Maïdo Mount and hosts remote sensing (lidar, spectrometers) and in situ measurements. The Maïdo observatory will allow to enhance southern hemispheric atmospheric observations in the framework of NDACC and AERONET. It is open to transnational access through the participation to the European project ACTRIS.

  6. Mixing and transport during pharmaceutical twin-screw wet granulation: experimental analysis via chemical imaging.

    Science.gov (United States)

    Kumar, Ashish; Vercruysse, Jurgen; Toiviainen, Maunu; Panouillot, Pierre-Emmanuel; Juuti, Mikko; Vanhoorne, Valérie; Vervaet, Chris; Remon, Jean Paul; Gernaey, Krist V; De Beer, Thomas; Nopens, Ingmar

    2014-07-01

    Twin-screw granulation is a promising continuous alternative for traditional batch high shear wet granulation (HSWG). The extent of HSWG in a twin screw granulator (TSG) is greatly governed by the residence time of the granulation materials in the TSG and degree of mixing. In order to determine the residence time distribution (RTD) and mixing in TSG, mostly visual observation and particle tracking methods are used, which are either inaccurate and difficult for short RTD, or provide an RTD only for a finite number of preferential tracer paths. In this study, near infrared chemical imaging, which is more accurate and provides a complete RTD, was used. The impact of changes in material throughput (10-17 kg/h), screw speed (500-900 rpm), number of kneading discs (2-12) and stagger angle (30-90°) on the RTD and axial mixing of the material was characterised. The experimental RTD curves were used to calculate the mean residence time, mean centred variance and the Péclet number to determine the axial mixing and predominance of convective over dispersive transport. The results showed that screw speed is the most influential parameter in terms of RTD and axial mixing in the TSG and established a significant interaction between screw design parameters (number and stagger angle of kneading discs) and the process parameters (material throughput and number of kneading discs). The results of the study will allow the development and validation of a transport model capable of predicting the RTD and macro-mixing in the TSG. These can later be coupled with a population balance model in order to predict granulation yields in a TSG more accurately.

  7. Pricing Volatility Referenced Assets

    Directory of Open Access Journals (Sweden)

    Alan De Genaro Dario

    2006-12-01

    Full Text Available Volatility swaps are contingent claims on future realized volatility. Variance swaps are similar instruments on future realized variance, the square of future realized volatility. Unlike a plain vanilla option, whose volatility exposure is contaminated by its asset price dependence, volatility and variance swaps provide a pure exposure to volatility alone. This article discusses the risk-neutral valuation of volatility and variance swaps based on the framework outlined in the Heston (1993 stochastic volatility model. Additionally, the Heston (1993 model is calibrated for foreign currency options traded at BMF and its parameters are used to price swaps on volatility and variance of the BRL / USD exchange rate.

  8. Soil structure, colloids, and chemical transport as affected by short-term reducing conditions: a laboratory study

    Science.gov (United States)

    Upland soils in the Midwestern US often undergo reducing conditions when soils are temporally flooded during the spring and remain water saturated for days or weeks. Short-term reducing conditions change the chemistry of the soil and may affect soil structure and solution chemical transport. The eff...

  9. Measurements of Sea Salt Aerosols in the Marine Boundary Layer and Free Troposphere: Vertical Transport and Chemical Transformation

    Science.gov (United States)

    Hudson, P. K.; Murphy, D. M.; Cziczo, D. J.; Thomson, D. S.

    2002-12-01

    During the Intercontinental Transport and Chemical Transformation (ITCT) mission (Monterey, CA, spring 2002) nearly 400,000 positive and negative mass spectra of single atmospheric aerosols were acquired using the PALMS (Particle Analysis by Laser Mass Spectrometry) instrument. The primary focus of the mission was to investigate the composition of air masses along the western coast of the United States. Of particular interest to the mission was to study the influence of anthropogenic emissions from Asia on aerosol composition. To accomplish these goals, the WP-3 aircraft, equipped with a suite of instruments including PALMS, covered a large spatial area flying from 0 - 8000 m altitude covering most of the western coastline from Canada to southern California including flights over the San Francisco and Los Angeles metropolitan areas. The in situ measurements of single particle aerosol mass spectra by PALMS allow for good spatial and vertical resolution of the aerosol composition. By observing the changes in aerosol composition as a function of altitude, the vertical transport of sea salt aerosols over marine and urban environments is examined. Using measurements of other chemical tracers along with the aerosol composition, the chemical processing of these aerosols during transport both vertically and inland can be discerned. These results add insight into the transport and chemical evolution of sea salt aerosol.

  10. Transport and Fate of Bacteria in Porous Media: Coupled Effects of Chemical Conditions and Pore Space Geometry

    Science.gov (United States)

    Experimental and theoretical studies were undertaken to explore the coupling effects of chemical conditions and pore space geometry on bacteria transport in porous media. The retention of Escherichia coli D21g was investigated in a series of batch and column experiments with solutions of different i...

  11. A Survey of the Role of Thermodynamics and Transport Properties in Chemical Engineering University Education in Europe and the USA

    Science.gov (United States)

    Ahlstrom, Peter; Aim, Karel; Dohrn, Ralf; Elliott, J. Richard; Jackson, George; Jaubert, Jean-Noel; Macedo, Eugenia A.; Pokki, Juha-Pekka; Reczey, Kati; Victorov, Alexey; Zilnik, Ljudmila Fele; Economou, Ioannis G.

    2010-01-01

    A survey on the teaching of thermodynamics and transport phenomena in chemical engineering curricula in European and US Universities was performed and results are presented here. Overall, 136 universities and colleges responded to the survey, out of which 81 from Europe and 55 from the USA. In most of the institutions responding at least two…

  12. A Survey of the Role of Thermodynamics and Transport Properties in Chemical Engineering University Education in Europe and the USA

    Science.gov (United States)

    Ahlstrom, Peter; Aim, Karel; Dohrn, Ralf; Elliott, J. Richard; Jackson, George; Jaubert, Jean-Noel; Macedo, Eugenia A.; Pokki, Juha-Pekka; Reczey, Kati; Victorov, Alexey; Zilnik, Ljudmila Fele; Economou, Ioannis G.

    2010-01-01

    A survey on the teaching of thermodynamics and transport phenomena in chemical engineering curricula in European and US Universities was performed and results are presented here. Overall, 136 universities and colleges responded to the survey, out of which 81 from Europe and 55 from the USA. In most of the institutions responding at least two…

  13. Transport, ultrastructural localization and distribution of chemical forms of lead in radish (Raphanus sativus L.

    Directory of Open Access Journals (Sweden)

    Yan eWang

    2015-05-01

    Full Text Available Lead (Pb, a ubiquitous but highly toxic heavy metal, is harmful to human health through various pathways including by ingestion of contaminated vegetables. Radish is a worldwide root vegetable crop with significant health and nutritional benefits. However, little is known about Pb translocation and distribution within radish plants after its uptake by the roots. In this study, Pb stress was induced using Pb(NO32 in hydroponic culture, aiming to characterize the transport, ultrastructural localization and distribution of chemical forms of Pb in different tissues of radish. The results showed that the majority of Pb (85.76–98.72% was retained in underground organs including lateral roots, root heads and taproot skins, while a small proportion of Pb was absorbed by root flesh (0.44–1.56% or transported to the shoot (1.28-14.24%. A large proportion of Pb (74.11–99.30% was integrated with undissolved Pb oxalate, protein and pectates forming Pb-phosphate complexes. Moreover, a low-Pb-accumulating line of radish showed a higher proportion of Pb in water-soluble form compared with a high-Pb-accumulating line. Subcellular distribution analysis showed that a large proportion of Pb was bound to cell wall fraction in lateral roots (71.08–80.40% and taproot skin (46.22–77.94%, while the leaves and roots had 28.36–39.37% and 27.35–46.51% of Pb stored in the soluble fraction, respectively. Furthermore, transmission electron microscopy (TEM revealed Pb precipitates in intercellular space, cell wall, plasma lemma and vacuoles. Fractionation results also showed the accumulation of Pb on the cell wall, intercellular space and vacuole, and low uptake of undissolved Pb oxalate, protein, pectates and Pb–phosphate complexes, which might be due to low transport efficiency and Pb tolerance of radish. These findings would provide insight into molecular mechanism of Pb uptake and translocation in radish and facilitate development of low

  14. Constituintes químicos voláteis e não-voláteis de Cochlospermum vitifolium (Willdenow Sprengel Volatile and non-volatile chemical constituents of Cochlospermum vitifolium (Willdenow Sprengel

    Directory of Open Access Journals (Sweden)

    Sheyla Cristiane Xenofonte de Almeida

    2005-02-01

    Full Text Available The essential oils from leaves, root bark and root wood of Cochlospermum vitifolium were investigated for the first time. The oils were obtained by hydrodistillation and analyzed by GC/MS. The main volatile constituents were beta-caryophyllene (8.2 - 46.5%, beta-bisabolene (11.5 - 29.3%, gamma-muurolene (28.4%, alpha-humulene (26.0%, 1-hydroxy-3-hexadecanone (16.2 - 19.5% and beta-pinene (10.6%. Phytochemical analysis of the root bark and root wood extracts yielded excelsin, pinoresinol, narigenin, aromadendrin, galic acid and a triacylbenzene, along with beta-sitosterol and stigmasterol and their D-glucosides. The structures of all compounds were determined by analyses of the spectroscopic data (NMR and MS, and comparison with the literature.

  15. Dual-tracer transport experiments in a physically and chemically heterogeneous porous aquifer: effective transport parameters and spatial variability

    Science.gov (United States)

    Ptak, T.; Schmid, G.

    1996-08-01

    In order to investigate the effects of reactive transport processes within a heterogeneous porous aquifer, two small-scale forced gradient tracer tests were conducted at the 'Horkheimer Insel' field site. During the experiments, two fluorescent tracers were injected simultaneously in the same fully penetrating groundwater monitoring well, located approximately 10 m from the pumping well. Fluoresceine and Rhodamine WT were used to represent the classes of practically non-sorbing and sorbing solutes, respectively. Multilevel breakthrough curves with a temporal resolution of 1 min were measured for both tracers at different depths within the pumping well using fibre-optic fluorimeters. This paper presents the tracer test design, the fibre-optic fluorimetry instrumentation, the experimental results and the interpretation of the measured multilevel breakthrough curves in terms of temporal moments and effective transport parameters. Significant sorption of Rhodamine WT is apparent from the effective retardation factors. Furthermore, an enhanced tailing of Rhodamine WT breakthrough curves is observed, which is possibly caused by a variability of aquifer sorption properties. The determined effective parameters are spatially variable, suggesting that a complex numerical flow and transport modelling approach within a stochastic framework will be needed to adequately describe the transport behaviour observed in the two experiments. Therefore, the tracer test results will serve in future work for the validation of numerical stochastic transport simulations taking into account the spatial variability of hydraulic conductivity and sorption-related aquifer properties.

  16. Evidences for redox reaction driven charge transfer and mass transport in metal-assisted chemical etching of silicon

    Science.gov (United States)

    Kong, Lingyu; Dasgupta, Binayak; Ren, Yi; Mohseni, Parsian K.; Hong, Minghui; Li, Xiuling; Chim, Wai Kin; Chiam, Sing Yang

    2016-11-01

    In this work, we investigate the transport processes governing the metal-assisted chemical etching (MacEtch) of silicon (Si). We show that in the oxidation of Si during the MacEtch process, the transport of the hole charges can be accomplished by the diffusion of metal ions. The oxidation of Si is subsequently governed by a redox reaction between the ions and Si. This represents a fundamentally different proposition in MacEtch whereby such transport is understood to occur through hole carrier conduction followed by hole injection into (or electron extraction from) Si. Consistent with the ion transport model introduced, we showed the possibility in the dynamic redistribution of the metal atoms that resulted in the formation of pores/cracks for catalyst thin films that are ≲30 nm thick. As such, the transport of the reagents and by-products are accomplished via these pores/cracks for the thin catalyst films. For thicker films, we show a saturation in the etch rate demonstrating a transport process that is dominated by diffusion via metal/Si boundaries. The new understanding in transport processes described in this work reconcile competing models in reagents/by-products transport, and also solution ions and thin film etching, which can form the foundation of future studies in the MacEtch process.

  17. MS-2 and poliovirus transport in porous media: Hydrophobic effects and chemical perturbations

    Science.gov (United States)

    Bales, Roger C.; Li, Shimin; Maguire, Kimberly M.; Yahya, Moyasar T.; Gerba, Charles P.

    1993-04-01

    In a series of pH 7 continuous-flow column experiments, removal of the bacteriophage MS-2 by attachment to silica beads had a strong, systematic dependence on the amount of hydrophobic surface present on the beads. With no hydrophobic surface, removal of phage at pH 5 was much greater than at pH 7. Release of attached phage at both pH values did occur, but was slow; breakthrough curves exhibited tailing. Poliovirus attached to silica beads at pH 5.5 much more than at pH 7.0, and attachment was also slowly reversible. Time scales for phage and poliovinis attachment were of the order of hours. The sticking efficiency factor (α), reflecting microscaie physicochemical influences on virus attachment, was in the range of 0.0007-0.02. Phage release was small but measurable under steady state conditions. Release was enhanced by lowering ionic strength and by introducing beef extract, a high-ionic-strength protein solution. Results show that viruses experience reversible attachment/detachment (sometimes termed sorption), that large chemical perturbations are needed to induce rapid virus detachment, and that viruses should be quite mobile in sandy porous media. Even small amounts of hydrophobic organic material in the porous media (≥0.001%) can retard virus transport.

  18. Evaluation of unsaturated-zone solute-transport models for studies of agricultural chemicals

    Science.gov (United States)

    Nolan, Bernard T.; Bayless, E. Randall; Green, Christopher T.; Garg, Sheena; Voss, Frank D.; Lampe, David C.; Barbash, Jack E.; Capel, Paul D.; Bekins, Barbara A.

    2005-01-01

    Seven unsaturated-zone solute-transport models were tested with two data sets to select models for use by the Agricultural Chemical Team of the U.S. Geological Survey's National Water-Quality Assessment Program. The data sets were from a bromide tracer test near Merced, California, and an atrazine study in the White River Basin, Indiana. In this study the models are designated either as complex or simple based on the water flux algorithm. The complex models, HYDRUS2D, LEACHP, RZWQM, and VS2DT, use Richards' equation to simulate water flux and are well suited to process understanding. The simple models, CALF, GLEAMS, and PRZM, use a tipping-bucket algorithm and are more amenable to extrapolation because they require fewer input parameters. The purpose of this report is not to endorse a particular model, but to describe useful features, potential capabilities, and possible limitations that emerged from working with the model input data sets. More rigorous assessment of model applicability involves proper calibration, which was beyond the scope of this study.

  19. Preliminary Assessment of Mercury Atmosphere-Surface Exchange Parameterizations for Incorporation into Chemical Transport Models

    Science.gov (United States)

    Khan, T.; Agnan, Y.; Obrist, D.; Selin, N. E.; Urban, N. R.; Wu, S.; Perlinger, J. A.

    2015-12-01

    Inadequate representation of process-based mechanisms of exchange behavior of elemental mercury (Hg0) and decoupled treatment of deposition and emission are two major limitations of parameterizations of atmosphere-surface exchange flux commonly incorporated into chemical transport models (CTMs). Of nineteen CTMs for Hg0 exchange we reviewed (ten global, nine regional), eight global and seven regional models have decoupled treatment of Hg0 deposition and emission, two global models include no parameterization to account for emission, and the remaining two regional models include coupled deposition and emission parameterizations (i.e., net atmosphere-surface exchange). The performance of atmosphere-surface exchange parameterizations in CTMs depends on parameterization uncertainty (in terms of both accuracy and precision) and feasibility of implementation. We provide a comparison of the performance of three available parameterizations of net atmosphere-surface exchange. To evaluate parameterization accuracy, we compare predicted exchange fluxes to field measurements conducted over a variety of surfaces compiled in a recently developed global database of terrestrial Hg0 surface-atmosphere exchange flux measurements. To assess precision, we estimate the sensitivity of predicted fluxes to the imprecision in parameter input values, and compare this sensitivity to that derived from analysis of the global Hg0 flux database. Feasibility of implementation is evaluated according to the availability of input parameters, computational requirements, and the adequacy of uncertainty representation. Based on this assessment, we provide suggestions for improved treatment of Hg0 net exchange processes in CTMs.

  20. Performance and cost of energy transport and storage systems for dish applications using reversible chemical reactions

    Science.gov (United States)

    Schredder, J. M.; Fujita, T.

    1984-01-01

    The use of reversible chemical reactions for energy transport and storage for parabolic dish networks is considered. Performance and cost characteristics are estimated for systems using three reactions (sulfur-trioxide decomposition, steam reforming of methane, and carbon-dioxide reforming of methane). Systems are considered with and without storage, and in several energy-delivery configurations that give different profiles of energy delivered versus temperature. Cost estimates are derived assuming the use of metal components and of advanced ceramics. (The latter reduces the costs by three- to five-fold). The process that led to the selection of the three reactions is described, and the effects of varying temperatures, pressures, and heat exchanger sizes are addressed. A state-of-the-art survey was performed as part of this study. As a result of this survey, it appears that formidable technical risks exist for any attempt to implement the systems analyzed in this study, especially in the area of reactor design and performance. The behavior of all components and complete systems under thermal energy transients is very poorly understood. This study indicates that thermochemical storage systems that store reactants as liquids have efficiencies below 60%, which is in agreement with the findings of earlier investigators.

  1. Transport model of chemical secretion process for tracking exocytotic event dynamics using electroanalysis.

    Science.gov (United States)

    Fan, Tai-Hsi; Fedorov, Andrei G

    2004-08-01

    A unified model is developed to analyze the key features of the chemical secretion process observed in experimental studies of various vesicles with application to electroanalytical measurements of vesicular exocytosis. The intimately coupled dynamics and kinetics are simultaneously resolved based on continuum fluid flow, mass transport, and linear elasticity theories combined with biomembrane mechanics. We report three case studies of exocytosis, including a large electroporated granule of the mast cell, a small and clear synaptic vesicle, and a medium size vesicle in the chromaffin cell. The simulation results for each case are compared with electroanalytical measurements from the literature. The results provide a theoretical ground for defining the rate-controlling step(s) of an exocytotic sequence, allowing interpretation of electroanalysis data. Thus, it provides a tool for theoretical verification of competing hypotheses of what controls/limits messenger release during exocytosis. Simulations show that the pore size, the pore opening velocity, and the swelling dynamics of the granule matrix play the key roles in controlling the messenger release kinetics.

  2. Formation and Transport of Atomic Hydrogen in Hot-Filament Chemical Vapor Deposition Reactors

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    In this paper we focus on diamond film hot-filament chemical vapor deposition reactors where the only reactant ishydrogen so as to study the formation and transport of hydrogen atoms. Analysis of dimensionless numbers forheat and mass transfer reveals that thermal conduction and diffusion are the dominant mechanisms for gas-phaseheat and mass transfer, respectively. A simplified model has been established to simulate gas-phase temperature andH concentration distributions between the filament and the substrate. Examination of the relative importance ofhomogeneous and heterogeneous production of H atoms indicates that filament-surface decomposition of molecularhydrogen is the dominant source of H and gas-phase reaction plays a negligible role. The filament-surface dissociationrates of H2 for various filament temperatures were calculated to match H-atom concentrations observed in the liter-ature or derived from power consumption by filaments. Arrhenius plots of the filament-surface hydrogen dissociationrates suggest that dissociation of H2 at refractory filament surface is a catalytic process, which has a rather lowereffective activation energy than homogeneous thermal dissociation. Atomic hydrogen, acting as an important heattransfer medium to heat the substrate, can freely diffuse from the filament to the substrate without recombination.

  3. Bioassessment of contaminant transport and distribution in aquatic ecosystems by chemical analysis of burrowing mayflies (Hexagenia)

    Science.gov (United States)

    Steingraeber, M.T.; Wiener, J.G.

    1995-01-01

    Burrowing mayfly nymphs (Ephemeroptera) inhabit and ingest fine-grained sediments and detritus that may be enriched with metals and persistent organic compounds. The burrowing nymphs can externally adsorb and internally assimilate these contaminants, providing a link for the food chain transfer of potentially toxic substances from sediments to organisms in higher trophic levels. The emergent adults are short-lived and do not feed, thus their gut contents do not contribute greatly to their total contaminant burden. These characteristics make Hexagenia spp. And certain other burrowing mayflies useful for assessing ecosystem contamination. General protocols are presented for the collection, processing and analysis of emergent mayflies to assess the spatial distribution and bioaccumulation of sediment-associated contaminants in aquatic ecosystems. Two essential components of this bioassessment approach are a network of on-site volunteers with the materials and instructions needed to correctly collect and store samples and quality assurance procedures to estimate the accuracy of chemical analyses. The utility of this approach is demonstrated with an example of its application to the Upper Mississippi River (USA). Determination of cadmium, mercury and polychlorinated biphenyl congeners in emergent Hexagenia bilineata from a 1250 km reach of this river revealed (1) several source areas of contaminants and (2) distinct patterns in the bioaccumulation (and apparent sediment-associated transport) of each residue on both small and large spatial scales.

  4. Influence of Chemical, Mechanical, and Transport Processes on Wellbore Leakage from Geologic CO2 Storage Reservoirs.

    Science.gov (United States)

    Carroll, Susan A; Iyer, Jaisree; Walsh, Stuart D C

    2017-08-15

    broader context of this paper is to use our experimentally calibrated chemical, mechanical, and transport model to illustrate when, where, and in what conditions fracture pathways seal in CO2 storage wells, to reduce their risk to groundwater resources. We do this by defining the amount of cement and the time required to effectively seal the leakage pathways associated with peak and postinjection overpressures, within the context of oil and gas industry standards for leak detection, mitigation, and repairs. Our simulations suggest that for many damage scenarios chemical and mechanical processes lower leakage risk by reducing or sealing fracture pathways. Leakage risk would remain high in wells with a large amount of damage, modeled here as wide fracture apertures, where fast flowing fluids are too dilute for carbonate precipitation and subsurface stress does not compress the altered cement. Fracture sealing is more likely as reservoir pressures decrease during the postinjection phase where lower fluxes aid chemical alteration and mechanical deformation of cement. Our results hold promise for the development of mitigation framework to avoid impacting groundwater resources above any geologic CO2 storage reservoir by correlating operational pressures and barrier lengths.

  5. System of extraction of volatiles from soil using microwave processes

    Science.gov (United States)

    Ethridge, Edwin C. (Inventor); Kaukler, William F. (Inventor)

    2013-01-01

    A device for the extraction and collection of volatiles from soil or planetary regolith. The device utilizes core drilled holes to gain access to underlying volatiles below the surface. Microwave energy beamed into the holes penetrates through the soil or regolith to heat it, and thereby produces vapor by sublimation. The device confines and transports volatiles to a cold trap for collection.

  6. Chemical Engineering Division fuel cycle programs. Quarterly progress report, April-June 1979. [Pyrochemical/dry processing; waste encapsulation in metal; transport in geologic media

    Energy Technology Data Exchange (ETDEWEB)

    Steindler, M.J.; Ader, M.; Barletta, R.E.

    1980-09-01

    For pyrochemical and dry processing materials development included exposure to molten metal and salt of Mo-0.5% Ti-0.07% Ti-0.01% C, Mo-30% W, SiC, Si/sub 2/ON/sub 2/, ZrB/sub 2/-SiC, MgAl/sub 2/O/sub 4/, Al/sub 2/O/sub 3/, AlN, HfB/sub 2/, Y/sub 2/O/sub 3/, BeO, Si/sub 3/N/sub 4/, nickel nitrate-infiltrated W, W-coated Mo, and W-metallized alumina-yttria. Work on Th-U salt transport processing included solubility of Th in liquid Cd, defining the Cd-Th and Cd-Mg-Th phase diagrams, ThO/sub 2/ reduction experiments, and electrolysis of CaO in molten salt. Work on pyrochemical processes and associated hardware for coprocessing U and Pu in spent FBR fuels included a second-generation computer model of the transport process, turntable transport process design, work on the U-Cu-Mg system, and U and Pu distribution coefficients between molten salt and metal. Refractory metal vessels are being service-life tested. The chloride volatility processing of Th-based fuel was evaluated for its proliferation resistance, and a preliminary ternary phase diagram for the Zn-U-Pu system was computed. Material characterization and process analysis were conducted on the Exportable Pyrochemical process (Pyro-Civex process). Literature data on oxidation of fissile metals to oxides were reviewed. Work was done on chemical bases for the reprocessing of actinide oxides in molten salts. Flowsheets are being developed for the processing of fuel in molten tin. Work on encapsulation of solidified radioactive waste in metal matrix included studies of leach rate of crystalline waste materials and of the impact resistance of metal-matrix waste forms. In work on the transport properties of nuclear waste in geologic media, adsorption of Sr on oolitic limestone was studied, as well as the migration of Cs in basalt. Fitting of data on the adsorption of iodate by hematite to a mathematical model was attempted.

  7. Study on Chemical Components of Volatile Oils from Leaves and Stems of Albizia julibrissin Durazz%合欢叶、茎挥发油的化学成分研究

    Institute of Scientific and Technical Information of China (English)

    卫强; 王燕红

    2016-01-01

    Objective To study the chemical components of volatile oils from the leaf and stem of Albizia julibrissin Durazz. Methods The volatile oils of the leaf and stem from Albizia julibrissin Durazz. were extracted by supercritical CO2 extraction, and then were separated and identified by gas chromatography-mass spectrometry(GC-MS). Results A total of 117 components were identified from the volatile oil. The main constituents from the leaves were 1, 1-diethoxy-ethane, n-hexadecanoic acid, tetratriacontane, heneicosane and phytol. The main constituents from the stems were methyl salicylate, 3, 7-dimethyl-1, 6-octadien-3-ol, methyl cyclohexane, toluene, phytol, 2-hydroxy- benzoic acid, ethyl ester, methoxy phenyl oxime, 1-methylpropyl ester acetic acid and trans-α, α, 5-trimethyl- ethenyltetrahydro-2-furanmethanol. Conclusion A total of 117 components have been identified from the volatile oil of the leaves and stems of Albizia julibrissin Durazz., induding 30 common components. Chemical components of volatile oils from the leaf significantly vary from those from the stem.%目的:研究合欢叶、茎挥发油的化学成分。方法超临界二氧化碳萃取合欢叶、茎中的挥发油,以气相色谱-质谱联用(GC-MS)法鉴定其化学成分。结果共鉴定出117个化合物,其中合欢叶挥发油主要成分有1,1-二乙氧基乙烷、十六烷酸、三十四烷、二十一烷、叶绿醇;合欢茎挥发油主要成分有水杨酸甲酯、3,7-二甲基-1,6-辛二烯-3-醇、甲基环己烷、甲苯、叶绿醇、2-羟基苯甲酸甲酯、甲氧基苯基肟、乙酸仲丁酯、 trans-α,α,5-三甲基-5-乙烯基四氢化呋喃-2-甲醇。结论合欢叶、茎挥发油中共鉴定出117个化合物,共同成分有30种,合欢叶、茎挥发油成分类别和含量差别比较大。

  8. 气质联用法分析香茶菜不同部位挥发油的化学成分%GC-MS Analysis on Chemical Constituents of Volatile Oils in Different Fractions of Isodon Amethystoides

    Institute of Scientific and Technical Information of China (English)

    许可; 朱冬青; 王贤亲; 林崇良

    2013-01-01

    Objective:To study the differences of chemical constituents of the volatile oils in different fractions from the Isodon amethystoides.Methods:The volatile oils of Isodon amethystoides were extracted by steam distillation and were identified by GC-MS.The percentage composition of the volatile oils were calculated according to Peak area normalization method.Results:The major constituents of the volatile oils were alkanes,alcohols,acids and esters.8 compounds were identified from the stems,24 from the leaves,17 from the inflorescences,8 from the roots,and 32 from the rhizomes.Conclusion:It provides a basis for further development and utilization of Isodon amethystoides.%目的:研究香茶菜不同部位挥发油化学成分的差异.方法:水蒸气蒸馏法提取挥发油,利用GC-MS计算机联用仪定性分析,按峰面积归一化法求出挥发油中化学成分的百分含量.结果:香茶菜挥发油主要成分以烷烃、醇、酸、酯为主,香茶菜茎鉴定出8个化合物,香茶菜叶鉴定出24个化合物,香荼菜花序鉴定出17个化合物,香茶菜根鉴定出8个化合物,香茶菜根茎挥发油中鉴定出32个化合物.结论:为进一步开发利用香茶菜提供依据.

  9. Solar response in tropical stratospheric ozone: a 3-D chemical transport model study using ERA reanalyses

    Directory of Open Access Journals (Sweden)

    S. Dhomse

    2011-05-01

    Full Text Available We have used an off-line 3-D chemical transport model (CTM, to investigate the 11-year solar cycle response in tropical stratospheric ozone. The model is forced with European Centre for Medium-Range Weather Forecasts (ECMWF (reanalysis (ERA-40/Operational and ERA-Interim data for 1978–2005 time period. We have compared the modelled solar response in ozone to observational data from three satellite instruments, Solar Backscatter UltraViolet instrument (SBUV, Stratospheric Aerosol and Gas Experiment (SAGE and Halogen Occultation Experiment (HALOE. A significant difference is seen between simulated and observed ozone during the 1980s, which is probably due to inhomogeneities in the ERA-40 reanalyses. In general, the model with ERA-Interim dynamics shows better agreement with the observations from 1990 onwards than ERA-40. Overall both standard model simulations are partially able to simulate a "double peak"-structured ozone solar response profile with a minimum around 30 km, and these are in better agreement with HALOE than SBUV or SAGE. The largest model-observation differences occur in the upper stratosphere where SBUV and SAGE show a significant (up to 4 % solar response whereas the standard model and HALOE do not. This is partly due to a positive solar response in the ECMWF upper stratosphere analysed temperatures which reduces the modelled ozone signal. The large positive upper stratosphere response seen in SAGE/SBUV can be reproduced in a model run with fixed dynamical fields (i.e. no inter-annual meteorological changes. As this run effectively assumes no long-term temperature changes (solar-induced or otherwise it should provide an upper limit of the ozone solar response. Overall, full quantification of the upper stratosphere ozone solar response is limited by differences in the observed dataset and by uncertainties in the solar response in the stratospheric temperatures. In the lower stratosphere we find that transport by analysed winds

  10. Chemical communication in Chagas disease vectors. Source, identity, and potential function of volatiles released by the metasternal and Brindley's glands of Triatoma infestans adults.

    Science.gov (United States)

    Manrique, Gabriel; Vitta, Ana C R; Ferreira, Raquel A; Zani, Carlos L; Unelius, C Rikard; Lazzari, Claudio R; Diotaiuti, Lileia; Lorenzo, Marcelo G

    2006-09-01

    Compounds from the metasternal and Brindley's glands of the blood-sucking bug, Triatoma infestans, were identified by solid phase microextraction (SPME) and gas chromatography-mass spectrometry. Volatile compounds released by adult bugs during copulation or after mechanical disturbance were also characterized. Six compounds were identified and found consistently in all samples from metasternal glands. The most abundant were 3-pentanone, 2-methylbutanol, 3-pentanol, and an unidentified compound. The metasternal gland blends did not differ qualitatively between sexes. Compounds found in Brindley's glands were short chain acids, alcohols, esters, and a ketone with no qualitative differences between sexes. Isobutyric acid was the main component of this blend, and two new confirmed compounds were described as products of these glands: 2-butanone and 2-methylbutyric acid. 3-Pentanone was collected from the headspace over 33% of the copulating pairs of T. infestans. Volatiles found in the headspace of disturbed T. infestans adults included short-chain fatty acids, alcohols, esters, and ketones, with no qualitative differences between sexes. Both types of glands apparently discharge their contents after disturbance. However, most of the volatiles released by bugs after disturbance came from Brindley's glands. The locomotor activity of fourth instars increased significantly after stimulation with the odors emitted by disturbed adults, as compared with larvae stimulated by the odor of undisturbed adults or by clean air. We also studied the directional behavioral response of fifth instars to the disturbance scent in a locomotion compensator. Larvae exposed to volatiles released by disturbed adults walked away from the direction of the odor. The results suggest that this blend or part of it functions as an alarm pheromone for T. infestans. We suggest that the metasternal glands of this species are involved both in the sexual and the alarm contexts, and that the Brindley

  11. Chemical Control of Lead Sulfide Quantum Dot Shape, Self-Assembly, and Charge Transport

    Science.gov (United States)

    McPhail, Martin R.

    Lead(II) sulfide quantum dots (PbS QDs) are a promising excitonic material for numerous application that require that control of fluxes of charge and energy at nanoscale interfaces, such as solar energy conversion, photo- and electrocatalysis, light emitting diodes, chemical sensing, single-electron logic elements, field effect transistors, and photovoltaics. PbS QDs are particularly suitable for photonics applications because they exhibit size-tunable band-edge absorption and fluorescence across the entire near-infrared spectrum, undergo efficient multi-exciton generation, exhibit a long radiative lifetime, and possess an eight-fold degenerate ground-state. The effective integration of PbS QDs into these applications requires a thorough understanding of how to control their synthesis, self-assembly, and charge transport phenomena. In this document, I describe a series of experiments to elucidate three levels of chemical control on the emergent properties of PbS QDs: (1) the role of surface chemistry in controlling PbS QD shape during solvothermal synthesis, (2) the role of QD shape and ligand functionalization in self-assembly at a liquid-air interface, and (3) the role of QD packing structure on steady-state conductivity and transient current dynamics. At the synthetic level (1), I show that the final shape and surface chemistry of PbS QDs is highly sensitive to the formation of organosulfur byproducts by commonly used sulfur reagents. The insight into PbS QD growth gained from this work is then developed to controllably tune PbS QD shape from cubic to octahedral to hexapodal while maintaining QD size. At the following level of QD self-assembly (2), I show how QD size and shape dictate packing geometry in extended 2D arrays and how this packing can be controllably interrupted in mixed monolayers. I also study the role of ligand structure on the reorganization of QD arrays at a liquid-air interface and find that the specific packing defects in QD arrays vary

  12. 山东产蛇床子挥发油化学成分研究%Studies of Chemical Constituents of the Volatile Oil of Cnidii Fructus in Shandong

    Institute of Scientific and Technical Information of China (English)

    朱缨; 谈如蓝; 吴芝园; 俞迪佳

    2016-01-01

    Objective To analyze the chemical constituents of the volatile oil from Cnidii Fructus in Shandong by GC - MS. Methods The volatile oil was extracted from Cnidii Fructus by steam distillation. The volatile components were identified by GC - MS method and the relative component percentage of each component was determined by GC area normalization method. Results 39 major components were identified. High relative content of chemical components were as follows: limonene(18. 90% ), alpha - pinene(16. 40% ), borneyl ac-etate(11. 00% ), camphene(7. 44% ), etc. Conclusion This method has good separation effect, is accurate and fast, and can be used as the quality monitoring for Cnidii Fructus.%目的:采用气相色谱-质谱(GC - MS)法分析山东产地蛇床子果实挥发油的化学成分。方法采用水蒸气蒸馏法从蛇床子果实中提取挥发油,运用 GC - MS 法对其挥发性成分进行分析鉴定,归一法测定其相对百分含量。结果鉴定了39种主要成分,相对含量高的有柠檬油烯(18.90%)、α-松萜(16.40%)、醋酸冰片酯(11.00%)、莰烯(7.44%)等。结论该法分离效果好、准确、快速,适用于中药蛇床子的药材质量监控。

  13. Analysis of the Chemical Constituents of Volatile Oil from Leaves and Stems of Ancient Pithecellobium dulce by GC-MS%古牛蹄豆茎、叶挥发油成分GC-MS分析

    Institute of Scientific and Technical Information of China (English)

    刘冰晶; 简蓝; 曾靖; 江智伟; 李超

    2012-01-01

    To study the chemical constituents of volatile oils from leaves and stems of ancient Pithecellobium dulce, the analyzing sample was water vapor distillation, the volatile oils of leaves and steins were analyzed and determined by GC-MS. 36 peaks were isolated from the leaves by gas chromatography, the amount of the identified compounds was account for 93.377% and only 2 peaks were isolated from the stems by gas chromatography, the amount of the identified compounds was account for 100.000%. The main chemical constituents are alkanes, heterocyclic, esters, aromatic hydrocarbons compounds,and types of volatile oils from leaves and stems differed largely.%利用水蒸气蒸馏法制备古树牛蹄豆(Pithecellobium dulce)待测样品,采用气质联用法分析牛蹄豆古树茎、叶中挥发油的化学成分.结果表明,从叶中分离出36个峰,占总化学成分种类的93.377%,从茎中分离出2个峰,占总化学成分种类的100.000%.古树牛蹄豆叶中挥发性油主要化学成分为烷烃、杂环、酯、芳香烃化合物,茎叶中挥发油物质种类相差很大.

  14. Analysis of long-range transport of aerosols for Portugal using 3D Chemical Transport Model and satellite measurements

    OpenAIRE

    Tchepel, Oxana; Ferreira, Joaquim; Fernandes, A.P.; Basart Alpuente, Sara; Baldasano Recio, José María; Borrego, Carlos

    2013-01-01

    The objective of this work is to assess the contribution of long-range transport of mineral dust from North Africa to the air pollution levels in Portugal based on a combination of a modelling approach and satellite observations. The Comprehensive Air Quality Model (CAMx) was applied together with the updated Dust REgional Atmospheric Model (BSC-DREAM8b) to characterise anthropogenic and natural sources of primary aerosols as well as secondary aerosols formation. The modelling results, ...

  15. The effect of chemically modified alginates on macrophage phenotype and biomolecule transport.

    Science.gov (United States)

    Bygd, Hannah C; Bratlie, Kaitlin M

    2016-07-01

    Macrophage (MΦ) reprogramming has received significant attention in applications such as cancer therapeutics and tissue engineering where the host immune response to biomaterials is crucial in determining the success or failure of an implanted device. Polymeric systems can potentially be used to redirect infiltrating M1 MΦs toward a proangiogenic phenotype. This work exploits the concept of MΦ reprogramming in the engineering of materials for improving the longevity of tissue engineering scaffolds. We have investigated the effect of 13 different chemical modifications of alginate on MΦ phenotype. Markers of the M1 response-tumor necrosis factor-α (TNF-α) and inducible nitric oxide synthase-and the M2 response-arginase-were measured and used to determine the ability of the materials to alter MΦ phenotype. It was found that some modifications were able to reduce the pro-inflammatory response of M1 MΦs, others appeared to amplify the M2 phenotype, and the results for two materials suggested they were able to reprogram a MΦ population from M1 to M2. These findings were supplemented by studies done to examine the permselectivity of the materials. Diffusion of TNF-α was completely prevented through some of these materials, while up to 84% was found to diffuse through others. The diffusion of insulin through the materials was statistically consistent. These results suggest that the modification of these materials might alter mass transport in beneficial ways. The ability to control polarization of MΦ phenotypes with immunoprotective materials has the potential to augment the success of tissue engineering scaffolds. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 104A: 1707-1719, 2016.

  16. 广西白木香叶挥发性油的化学成分∗%Chemical Components of Volatile Oils from the Leaves of Aquilaria sinensis in Guangxi

    Institute of Scientific and Technical Information of China (English)

    黄惠芳; 檀小辉; 王丽萍; 黄秋伟

    2016-01-01

    The volatile oils of the leaves from Aquilaria sinensis were extracted by steam distillation and its chemical constituents were analyzed through GC-MS. 23 chemical components of volatile oils were identified from the leaves of Aquilaria sinensis. Its main component is Myristicin ( 35. 13%) , Phytone ( 15. 14%) , Palmitic acid ( 11. 92%) , Plantalcohol ( 6. 756%) , Caryophyllene oxide ( 2. 573%) , Hexadecanoic acid, ethyl este (1. 912%) , α-Curcumene (1. 791%) , Farnesylaceton (1. 647%) , Methyl hexadecanoate (1. 514%) , etc.%采用水蒸汽蒸馏法提取广西白木香叶挥发油,应用气相色谱-质谱( GC-MS)联用仪测定其化学成分。结果表明,白木香叶的挥发油共鉴定出23个化学成分。主要成分为肉豆蔻醚(35.13%)、植酮(15.14%)、棕榈酸(11.92%)、植物醇(6.756%)、石竹素(2.573%)、十六酸乙酯(1.912%)、α-姜黄烯(1.791%)、法尼基丙酮(1.647%)、棕榈酸甲酯(1.514%)等,主要成分占挥发油总量的78.383%。

  17. 珊瑚姜化学成分及精油研究开发进展%Research and Development Progress in Chemical Composition and Volatile Oil of Zingiber corallinum Hance

    Institute of Scientific and Technical Information of China (English)

    董赫; 郑旭煦; 殷钟意

    2012-01-01

    Zingiber corallinum Hance is a civil common drug in minority area of China and has great potential medical value.This article reviews the research and development progress in chemical compositions and volatile oil of Zingiber corallinum Hance since 2003 and points out that the future research direction is to deeply study the chemical compositions of non-volatile oil of Zingiber corallinum Hance to search useful active substances and to develop their new medicinal value.%珊瑚姜是少数民族的一种民间习用药物,具有很大的潜在药用价值,对2003年以来珊瑚姜化学成分及精油的研究与开发进展进行了综述,指出深入研究珊瑚姜的非挥发油化学组分,寻找其有用的活性物质,开辟新的药用价值是其今后的研究方向。

  18. Two-phase reactive transport of an oil-soluble chemical: an NMR study

    NARCIS (Netherlands)

    Castelijns, H.J.

    2007-01-01

    An oil-soluble chemical (OSC) is a chemical substance which is soluble and chemically inert in oil, but reacts with water to form a gel. Application of an OSC can be found in oil- and gas production. An increased water production, which usually occurs in mature oil fields, can be remedied by

  19. Two-phase reactive transport of an oil-soluble chemical: an NMR study

    NARCIS (Netherlands)

    Castelijns, H.J.

    2007-01-01

    An oil-soluble chemical (OSC) is a chemical substance which is soluble and chemically inert in oil, but reacts with water to form a gel. Application of an OSC can be found in oil- and gas production. An increased water production, which usually occurs in mature oil fields, can be remedied by injecti

  20. Two-phase reactive transport of an oil-soluble chemical: an NMR study

    NARCIS (Netherlands)

    Castelijns, H.J.

    2007-01-01

    An oil-soluble chemical (OSC) is a chemical substance which is soluble and chemically inert in oil, but reacts with water to form a gel. Application of an OSC can be found in oil- and gas production. An increased water production, which usually occurs in mature oil fields, can be remedied by injecti

  1. Pore-scale modeling of vapor transport in partially saturated capillary tube with variable area using chemical potential

    DEFF Research Database (Denmark)

    Addassi, Mouadh; Schreyer, Lynn; Johannesson, Björn

    2016-01-01

    Here we illustrate the usefulness of using the chemical potential as the primary unknown by modeling isothermal vapor transport through a partially saturated cylindrically symmetric capillary tube of variable cross-sectional area using a single equation. There are no fitting parameters and the nu......Here we illustrate the usefulness of using the chemical potential as the primary unknown by modeling isothermal vapor transport through a partially saturated cylindrically symmetric capillary tube of variable cross-sectional area using a single equation. There are no fitting parameters...... of the Fick-Jacobs equation. We thus conclude that for a single, axisymmetric pore, the enhancement factor depends upon relative humidity boundary conditions at the liquid bridge interfaces, distance between liquid bridges, and bridge lengths....

  2. Species transport and chemical reaction in a MOCVD reactor and their influence on the GaN growth uniformity

    Science.gov (United States)

    Zhang, Zhi; Fang, Haisheng; Yao, Qingxia; Yan, Han; Gan, Zhiyin

    2016-11-01

    Fluid flow, heat transfer, and species transport with chemical reactions have been investigated for gallium nitride (GaN) growth in a commercial metal-organic chemical vapor deposition (MOCVD) reactor. Both the growth rate and the growth uniformity are investigated zone by zone, as the wafers are divided into three zones/groups according to their distances to the susceptor center. The results show that species transport in the reactor is affected by the inlet conditions, i.e., the premixed or non-premixed inlet, the inlet temperature, the total gas flow rate, and the V/III component ratio, and reveal that the premixed inlet condition is preferred for uniform growth. Especially, a large total flow rate or a low V/III ratio results in both increase of the growth rate and improvement of the growth uniformity.

  3. Multimedia partitioning, overall persistence, and long-range transport potential in the context of POPs and PBT chemical assessments.

    Science.gov (United States)

    Scheringer, Martin; Jones, Kevin C; Matthies, Michael; Simonich, Staci; van de Meent, Dik

    2009-10-01

    For the identification and assessment of persistent, bioaccumulative, and toxic (PBT) chemicals and persistent organic pollutants (POPs), overall persistence (P(ov)) and long-range transport potential (LRTP) are important indicators. In this article, we first give an overview of methods to determine P(ov) and LRTP and discuss the influence of multimedia partitioning of semivolatile organic chemicals (SOCs) on P(ov) and LRTP. Next, we summarize the most important features of various multimedia fate and transport models that can be used to calculate P(ov) and LRTP. Complementary to environmental fate models, field data provide important empirical information about the spatial distribution and time trends of SOC concentrations in the environment. We discuss the role of field data in the estimation of P(ov) and LRTP and give an overview of important field studies showing the levels and trends of various groups of chemicals in different parts of the world. Then, we address key topics in the field of PBT and POP assessment that require further research, such as the formation of transformation products, the influence of atmospheric aerosols on the degradation and transport of SOCs, and the effect of long-range transport by ocean currents. In addition, we describe the most important types of uncertainty associated with estimates of P(ov) and LRTP, which are mainly uncertainty of chemical property data and uncertainty of the design of environmental fate models. Finally, we illustrate the characterization of SOCs in terms of P(ov) and LRTP with the example of the consensus model for P(ov) and LRTP Tool that is provided by the Organization for Economic Cooperation and Development.

  4. Research on Cholinesterase Inhibitory Action and Chemical Constituents in the Volatile Oil of Radix Peucedani%前胡挥发油胆碱酯酶抑制作用及化学成分研究

    Institute of Scientific and Technical Information of China (English)

    刘亚旻; 宋波; 李宗阳; 姜保平; 潘瑞乐

    2012-01-01

    Using micro plate high-throughput screening assay to investigate the cholinesterase inhibitory action, and analyzing the main chemical constituents in the volatile oil of Radix Peucedani by the means of Gas Chromatography-Masa Spectrometer combined with Kovats index. The result shows that the volatile oil of Radix Peucedani has significant inhibitory activities of both Acetylcholinesterase ( AChE) and Butyr-ylcholinesterase (BuChE) ,the inhibition ratio of which were (63.76±1.99) % ,(51.53 ±1.70) % .respectively, when the content of the volatile oil of Radix Peucedani was lμL/mL. Meanwhile,32 main chemical constituents in the volatile oil of Radix Peueedani has been identified,the main constituents are alpha-pinene, beta-pinene, myrcene, 1 -Methyl-3 - (1 -methylethyl) -benzene, (R ) -1 -Methyl-4- (1 -methyl-ethenyl)-cyclohexene,2-(4-Methtlcyclohex-3-enyl)-propan-2-ol,2-hydroxyl-5-methyl-acetophenone,etc. The result suggests that Radix Peucedani maybe have a certain curative effect on neurodegenerative diseases,such as Alzheimer's disease.%运用微孔高通量筛选方法研究前胡挥发油胆碱酯酶抑制活性,并用气相色谱-质谱联用技术辅以Kovats 指数鉴定挥发油的主要化学成分.结果显示前胡挥发油对乙酰胆碱酯酶和丁酰胆碱酯酶均具有明显的抑制作用,当前胡挥发油浓度为1 μL/mL时,其抑制率分别为(63.76±1.99)%和(51.53±1.70)%;其挥发油共鉴定出32种化学成分,主要有α-蒎烯、左旋-β-蒎烯、月桂烯、1-甲基-3-(1-甲基乙基)苯、(R)-1-甲基-4-(1-甲基乙烯基)环己烯、萜品醇、2-羟基-5-甲基苯乙酮等.本研究结果提示前胡有可能对老年痴呆等神经退行性疾病有一定的治疗作用.

  5. Antimicrobial Activity and the Chemical Composition of the Volatile Oil Blend from Allium sativum (Garlic Clove and Citrus reticulata (Tangerine Fruit

    Directory of Open Access Journals (Sweden)

    OO Johnson

    2013-10-01

    Full Text Available The synergistic effect in the antimicrobial activity of the volatile oil blend from Garlic clove (Allium sativum and tangerine fruits (Citrus reticulata were investigated and compared to antimicrobial activity when the individual volatile oils were used alone. The volatile oils were extracted by steam distillation using Clevenger hydrodistillator apparatus and each oil was tested for antimicrobial activity, while equal volume of these oils were blended and tested for antimicrobial activity. The microorganisms used include, Staphylococcus aureus isolate, Escherichia coli isolate, Pseudomonas aeruginosa, Salmonella typhi, Candida albicans isolate, Staphylococcus aureus ATCC 25923, Escherichia coli ATCC 25922 and Candida albicans ATCC 90028. The Minimum Inhibitory Concentrations (MICs ranged from 9.31×10-13 – 7.88 mg/ml for garlic oil, 0.16 – 2.66 mg/ml for tangerine oil and 5.95×10-31 – 1.24 mg/ml for the essential oil blend. Minimum Inhibitory Concentration indicated that the Garlic oil and Tangerine oil blend was better at inhibiting the tested microorganisms than the individual oils except for Escherichia coli ATCC 25922 and Staphylococcus aureus ATCC 25923. The Gas Chromatography-Mass Spectrometry revealed Trisulphide, di-2-propenyl (30.32% as the major component in the garlic oil extract and 3-Cyclohexene-1-methanol, alpha 4-trimethyl (33.38% in the tangerine oil. While the equal volume of the oil blend also revealed Trisulphide, di-2-propenyl (15.92% and 3-Cyclohexene-1-methanol, alpha.4-trimethyl (12.02% as the major constituents though in lower concentrations. Hence, the more potent antimicrobial properties demonstrated by the oil blend can be exploited further with a view to generate new effective antimicrobial compounds.

  6. Transport of cerium oxide nanoparticles in saturated silica media: influences of operational parameters and aqueous chemical conditions

    Science.gov (United States)

    Zhang, Zhaohan; Gao, Peng; Qiu, Ye; Liu, Guohong; Feng, Yujie; Wiesner, Mark

    2016-10-01

    This paper aimed to investigate the influences of operational parameters and aqueous chemical conditions on transport behaviors of cerium oxides nanoparticles (CeO2-NPs) in saturated silica media. Results indicated that increasing rates of attachment efficiency (α) were related with cationic types, and critical deposition concentration (CDC) for divalent cation (Ca2+ and Mg2+) were more than 31-fold of that for monovalent cation (Na+ and K+). Increase or reduction of electrolyte pH could both promote the mobility of CeO2-NPs in glass beads, while influence was more evident at alkaline conditions. α increased linearly with NPs concentrations, while decreased linearly with flow velocity in the column, and effects were related with electrolyte contents. Presence of surfactants could sharply decreased α, and SDS was more effective to facilitate CeO2-NPs transport than Triton X-100. With DOMs concentrations increasing, α firstly kept constant, then sharply declined, and finally reduced very slowly. The influence of DOMs on NPs deposition was in order of SA > HA > TA >  BSA. Overall, this study revealed that aqueous chemical conditions was crucial to NPs transport in porous media, and would provide significant information for our understanding on the fate and transport of nanoparticles in natural environment.

  7. Solar response in tropical stratospheric ozone: a 3-D chemical transport model study using ERA reanalyses

    Directory of Open Access Journals (Sweden)

    S. Dhomse

    2011-12-01

    Full Text Available We have used an off-line 3-D chemical transport model (CTM to investigate the 11-yr solar cycle response in tropical stratospheric ozone. The model is forced with European Centre for Medium-Range Weather Forecasts (ECMWF (reanalysis (ERA-40/operational and ERA-Interim data for the 1979–2005 time period. We have compared the modelled solar response in ozone to observation-based data sets that are constructed using satellite instruments such as Total Ozone Mapping Spectrometer (TOMS, Solar Backscatter UltraViolet instrument (SBUV, Stratospheric Aerosol and Gas Experiment (SAGE and Halogen Occultation Experiment (HALOE. A significant difference is seen between simulated and observed ozone during the 1980s, which is probably due to inhomogeneities in the ERA-40 reanalyses. In general, the model with ERA-Interim dynamics shows better agreement with the observations from 1990 onwards than with ERA-40. Overall both standard model simulations are partially able to simulate a "double peak"-structured ozone solar response with a minimum around 30 km, and these are in better agreement with HALOE than SAGE-corrected SBUV (SBUV/SAGE or SAGE-based data sets. In the tropical lower stratosphere (TLS, the modelled solar response with time-varying aerosols is amplified through aliasing with a volcanic signal, as the model overestimates ozone loss during high aerosol loading years. However, the modelled solar response with fixed dynamics and constant aerosols shows a positive signal which is in better agreement with SBUV/SAGE and SAGE-based data sets in the TLS. Our model simulations suggests that photochemistry contributes to the ozone solar response in this region. The largest model-observation differences occur in the upper stratosphere where SBUV/SAGE and SAGE-based data show a significant (up to 4% solar response whereas the standard model and HALOE do not. This is partly due to a positive solar response in the ECMWF upper stratospheric temperatures which

  8. Advective-diffusive/dispersive transport of chemically reacting species in hydrothermal systems. Final report, FY83-85

    Energy Technology Data Exchange (ETDEWEB)

    Lichtner, P.C.; Helgeson, H.C.

    1986-06-20

    A general formulation of multi-phase fluid flow coupled to chemical reactions was developed based on a continuum description of porous media. A preliminary version of the computer code MCCTM was constructed which implemented the general equations for a single phase fluid. The computer code MCCTM incorporates mass transport by advection-diffusion/dispersion in a one-dimensional porous medium coupled to reversible and irreversible, homogeneous and heterogeneous chemical reactions. These reactions include aqueous complexing, oxidation/reduction reactions, ion exchange, and hydrolysis reactions of stoichiometric minerals. The code MCCTM uses a fully implicit finite difference algorithm. The code was tested against analytical calculations. Applications of the code included investigation of the propagation of sharp chemical reaction fronts, metasomatic alteration of microcline at elevated temperatures and pressures, and ion-exchange in a porous column. Finally numerical calculations describing fluid flow in crystalline rock in the presence of a temperature gradient were compared with experimental results for quartzite.

  9. Chemical composition and biological evaluation of the volatile constituents from the aerial parts of Nephrolepis exaltata (L.) and Nephrolepis cordifolia (L.) C. Presl grown in Egypt.

    Science.gov (United States)

    El-Tantawy, Mona E; Shams, Manal M; Afifi, Manal S

    2016-01-01

    The essential oil from the aerial parts of Nephrolepis exaltata and Nephrolepis cordifolia obtained by hydro-distillation were analyzed by gas chromatography/ mass spectrometry. The essential oils exhibited potential antibacterial and antifungal activities against a majority of the selected microorganisms. NEA oil showed promising cytotoxicity in breast, colon and lung carcinoma cells. The results presented indicate that NEA oil could be useful alternative for the treatment of dermatophytosis. Comparative investigation of hydro-distilled volatile constituents from aerial parts (A) of Nephrolepis exaltata (NE) and Nephrolepis cordifolia (NC) (Family Nephrolepidaceae) was carried out. Gas chromatography/mass spectrometry revealed that oils differ in composition and percentages of components. Oxygenated compounds were dominant in NEA and NCA. 2,4-Hexadien-1-ol (16.1%), nonanal (14.4%), β-Ionone (6.7%) and thymol (2.7%) were predominant in NEA. β-Ionone (8.0%), eugenol (7.2%) and anethol (4.6%) were the main constituents in NCA. Volatile samples were screened for their antibacterial and antifungal activities using agar diffusion method and minimum inhibitory concentrations. The cytotoxic activity was evaluated using viability assay in breast (MCF-7), colon (HCT-116) and lung carcinoma (A-549) cells by the MTT assay. The results revealed that NEA oil exhibited potential antimicrobial activity against most of the tested organisms and showed promising cytotoxicity.

  10. External Application of the Volatile Oil from Blumea balsamifera May Be Safe for Liver — A Study on Its Chemical Composition and Hepatotoxicity

    Directory of Open Access Journals (Sweden)

    Yu-Xin Pang

    2014-11-01

    Full Text Available Ainaxiang (Blumea balsamifera, also known as Sambong, is an important ancient medicinal herb in Southeast Asia. It is rich in volatile oil, and still widely used nowadays for skin wound healing and treatment of sore throats. We analyzed the volatile oil from Blumea balsamifera (BB oil by gas chromatography-mass spectrometry (GC-MS. Forty one components, including l-borneol, were identified. Next, the damaging effects of BB oil diluted with olive oil on liver at different concentrations (100%, 50%, 20%, were evaluated, using both normal and wounded skin. Plasma ALT, AST, ALP and TBili were assessed, along with liver histopathology. The results showed that serum levels of liver toxicity markers in the high concentration groups (100% w/v increased compared with control groups, whereas no significant changes was observed in histopathology of liver samples. In the wound groups, treatment with BB oil resulted in a decrease in serum toxicity index, compared with normal animal groups. This study confirms the safety of short term BB oil consumption, though high BB oil doses may lead to mild liver injury and this response might be weakened in the case of cutaneous wounds. These results are expected to be helpful for guiding appropriate therapeutic use of BB oil.

  11. 玫瑰花挥发性化学成分的分析研究%Analysis of volatile chemical compounds from the flower of rosa rugosa

    Institute of Scientific and Technical Information of China (English)

    陈红艳; 廖蓉苏; 杨今朝; 宋可珂

    2011-01-01

    利用固相微苹取-气相色谱-质谱联用技术研究北京种植玫瑰鲜花挥发性成分及其相对含量。结果表明:使用聚二甲基硅氧烷-二乙烯基苯纤维苹取头在25℃下萃取30min,能有效地吸附玫瑰花中的挥发性成分,分析其主要挥发性成分为香茅醇(40.38%)、香叶醇(13.49%)、苯乙醇(12.29%)、月桂烯(7.12%)和a-蒎烯(5.65%)等醇类、醚类、酯类以及各种烷烃类化合物,醇类和酯类化合物是主要香气成分。采用水蒸汽蒸馏法和超临界CO2萃取法分别提取玫瑰鲜花精油,经气相色谱质谱法鉴定挥发性化学成分。比较分析3种方法的测定结果,发现提取方法影响精油的品质,水蒸气法提取的精油香气成分更接近玫瑰花自然状态下的“香气”状况。%The constituents and contents of volatile compounds from the flower of rosa rugosa were obtained by solid phase micro-extraction-gas chromatography mass spectrometry (SPME-GC/MS). The results show that the volatile compounds from the flower of rosa rugosa can be effectively extracted by polydimethylsiloxane-divinylbenzene (PDMS! DVB) fiber at 25 % for 30 min. The volatile compounds are alcohols, ethers, esters and some atkanes, mainly including citronellol (40.38%), gerariol (13.49%), alcohol (12.29%), myrcene(7.12%), a-pinene(5.65%), and so on. The volatile compounds from the flower of rosa rugosa were also extracted with water vapor distillation method and carbon dioxide supercritical fluid method, and the constituents and contents of volatile compounds were detected by gas chromatography mass spectrometry(GC/MS). It is found that essential oil extracted from water vapor distillation method is much close to the odours of fresh flower in roses.

  12. The fate of volatiles in mid-ocean ridge magmatism

    CERN Document Server

    Keller, Tobias; Hirschmann, Marc M

    2016-01-01

    Deep-Earth volatile cycles couple the mantle with near-surface reservoirs. Volatiles are emitted by volcanism and, in particular, from mid-ocean ridges, which are the most prolific source of basaltic volcanism. Estimates of volatile extraction from the asthenosphere beneath ridges typically rely on measurements of undegassed lavas combined with simple petrogenetic models of the mean degree of melting. Estimated volatile fluxes have large uncertainties; this is partly due to a poor understanding of how volatiles are transported by magma in the asthenosphere. Here, we assess the fate of mantle volatiles through numerical simulations of melting and melt transport at mid-ocean ridges. Our simulations are based on two-phase, magma/mantle dynamics theory coupled to an idealised thermodynamic model of mantle melting in the presence of water and carbon dioxide. We combine simulation results with catalogued observations of all ridge segments to estimate a range of likely volatile output from the global mid-ocean ridge...

  13. Analysis of Chemical Composition of Volatile Oils from Black Peppers by FTIR and GC-MS%黑胡椒挥发油的FTIR鉴定与GC-MS分析

    Institute of Scientific and Technical Information of China (English)

    徐可文; 阚海峰; 杜宏金

    2011-01-01

    Objective To control the quality of Black Peppers through analysing the chemical constituents of its volatile oils. Methods The essential oils were extracted from samples by steam distillation. Chemical constituents were analysed by FTIR and GC-MS .Results 20 peaks of the FTIR finger print of the essential oils contained 11 common peaks. Chemical constituents of 19 ~ 24 kinds were identified from essential oils of each samples by GC - MS. The volatile compounds are monoterpenoids, sesquiterpenes and their oxides, but the four batches of samples have different volatile components .The contents of 4 batches of samples greater than 1% of the features of components are Caryophyllen、 1R-α-Pinene、 3-Pinene、 3-Carene、 D-Limonene, and are black pepper flavor of the main components. Conclusion FTIR can be used accurately to the identify processed Black Peppers .GC - MS can be used to control the quality of processed Black Peppers with characteristic constituents as the index.%目的 分析黑胡椒挥发油的化学成分,以控制其质量.方法 用水蒸气蒸馏法提取挥发油后,采用傅立叶变换红外光谱法(FTIR)和气相色谱-质谱法(GC-MS)分析.结果 在4批黑胡椒挥发油的FTIR图谱20个峰中有11个共有峰;GC-MS分析每个样品鉴定了19-24种化学成分.主要挥发性成分是单萜类,倍半萜及其氧化物,但4批样品的挥发性成分有所差别.4批样品中含量大于1%的特征成分为丁香烯、1R-α-蒎烯、β-蒎烯、3-蒈烯、D-柠檬烯,为黑胡椒的主要特殊成分.结论 FTIR能准确地鉴别黑胡椒,GC-MS法能以丁香烯、1R-α-蒎烯、β-蒎烯、3-蒈烯、D-柠檬烯特征成分为指标精确地控制黑胡椒的质量.

  14. Thermal-chemical-mechanical feedback during fluid-rock interactions: Implications for chemical transport and scales of equilibria in the crust

    Energy Technology Data Exchange (ETDEWEB)

    Dutrow, Barbara

    2008-08-13

    Our research evaluates the hypothesis that feedback amongst thermal-chemical-mechanical processes operative in fluid-rock systems alters the fluid flow dynamics of the system which, in turn, affects chemical transport and temporal and spatial scales of equilibria, thus impacting the resultant mineral textural development of rocks. Our methods include computational experimentation and detailed analyses of fluid-infiltrated rocks from well-characterized terranes. This work focuses on metamorphic rocks and hydrothermal systems where minerals and their textures are utilized to evaluate pressure (P), temperature (T), and time (t) paths in the evolution of mountain belts and ore deposits, and to interpret tectonic events and the timing of these events. Our work on coupled processes also extends to other areas where subsurface flow and transport in porous media have consequences such as oil and gas movement, geothermal system development, transport of contaminants, nuclear waste disposal, and other systems rich in fluid-rock reactions. Fluid-rock systems are widespread in the geologic record. Correctly deciphering the products resulting from such systems is important to interpreting a number of geologic phenomena. These systems are characterized by complex interactions involving time-dependent, non-linear processes in heterogeneous materials. While many of these interactions have been studied in isolation, they are more appropriately analyzed in the context of a system with feedback. When one process impacts another process, time and space scales as well as the overall outcome of the interaction can be dramatically altered. Our goals to test this hypothesis are: to develop and incorporate algorithms into our 3D heat and mass transport code to allow the effects of feedback to be investigated numerically, to analyze fluid infiltrated rocks from a variety of terranes at differing P-T conditions, to identify subtle features of the infiltration of fluids and/or feedback, and

  15. Transport and Chemical Evolution over the Pacific (TRACE-P) aircraft mission: Design, execution, and first results

    Science.gov (United States)

    Jacob, Daniel J.; Crawford, James H.; Kleb, Mary M.; Connors, Vickie S.; Bendura, Richard J.; Raper, James L.; Sachse, Glen W.; Gille, John C.; Emmons, Louisa; Heald, Colette L.

    2003-10-01

    The NASA Transport and Chemical Evolution over the Pacific (TRACE-P) aircraft mission was conducted in February-April 2001 over the NW Pacific (1) to characterize the Asian chemical outflow and relate it quantitatively to its sources and (2) to determine its chemical evolution. It used two aircraft, a DC-8 and a P-3B, operating out of Hong Kong and Yokota Air Force Base (near Tokyo), with secondary sites in Hawaii, Wake Island, Guam, Okinawa, and Midway. The aircraft carried instrumentation for measurements of long-lived greenhouse gases, ozone and its precursors, aerosols and their precursors, related species, and chemical tracers. Five chemical transport models (CTMs) were used for chemical forecasting. Customized bottom-up emission inventories for East Asia were generated prior to the mission to support chemical forecasting and to serve as a priori for evaluation with the aircraft data. Validation flights were conducted for the Measurements Of Pollution In The Troposphere (MOPITT) satellite instrument and revealed little bias (6 ± 2%) in the MOPITT measurements of CO columns. A major event of transpacific Asian pollution was characterized through combined analysis of TRACE-P and MOPITT data. The TRACE-P observations showed that cold fronts sweeping across East Asia and the associated warm conveyor belts (WCBs) are the dominant pathway for Asian outflow to the Pacific in spring. The WCBs lift both anthropogenic and biomass burning (SE Asia) effluents to the free troposphere, resulting in complex chemical signatures. The TRACE-P data are in general consistent with a priori emission inventories, lending confidence in our ability to quantify Asian emissions from socioeconomic data and emission factors. However, the residential combustion source in rural China was found to be much larger than the a priori, and there were also unexplained chemical enhancements (HCN, CH3Cl, OCS, alkylnitrates) in Chinese urban plumes. The Asian source of CCl4 was found to be much

  16. GC-MS分析秀丽海桐叶挥发油成分%Analysis of the Chemical Constituent of Volatile Oil from Leaves of Pittosporum pulchrum (Pittosporaceae) by GC-MS

    Institute of Scientific and Technical Information of China (English)

    黄云峰; 李振麟; 赖茂祥; 胡琦敏

    2011-01-01

    采用水蒸气蒸馏法提取秀丽海桐(Pittosporum pulchrum Gagnep.)叶中的挥发油,应用GC-MS联用技术进行挥发油成分分析.结果从秀丽海桐叶挥发油中分离出51个组分,确认出其中的37种成分,其主要成分为a-蒎烯(29.27% ),β-蒎烯(17.84%)、坎烯(3.90%)和桃金娘烯醇(3.60%).确认的37种成分为首次从该植物中鉴定出来.%The volatile oil from the leaves of P. pulchrum was extracted by hydrodistillation method and the constituents were analysed with capillary gas chromatography and GC-MS-DS.51 compounds were obtained and 37 of them were identified. α-Pinene(29.27%), β-Pinene (17.84%), Camphene(3.90%) and Myrtenol(3.60%) were the major chemical constituents of volatile oil from the leaves of P. pulchrum . Among the 51 compounds, 37 of them were first identified from this plant.

  17. 互叶白千层花、果与叶挥发油成分的对比分析%Comparative Analysis on Chemical Components in Volatile Oils from Flowers,Fruits and Leaf of Melaleuca alternjfolja

    Institute of Scientific and Technical Information of China (English)

    柴玲; 刘布鸣; 林霄; 何开家; 白懋嘉

    2014-01-01

    以水蒸气蒸馏法提取互叶白千层花、果、叶三个不同部位的挥发油,采用气相色谱法、气相色谱-质谱联用法分别鉴定了花、果和叶中挥发油的化学成分,并比较互叶白千层不同部位挥发油的主要化学成分及含量差异。分析结果可为互叶白千层花、果研究提供试验依据。%The volatile oils were obtained by extracting flowers,fruits and leaf of Melaleuca alternifolia respectively with steam distillation.GC and GC-MS methods were applied to identify the components in these volatile oils from different parts of Melaleuca alternifolia ,and the differences and relative contents of the main chemical components were compared.The results provide experimental data for the study of flowers and fruits from Melaleuca alternifolia .

  18. Volatile signals during pregnancy.

    Science.gov (United States)

    Vaglio, Stefano

    2010-01-01

    Scents play a key role in mediating reproductive interactions in many vertebrates including mammals. Nowadays, several studies indicate that humans seem to use remarkably olfactory communication and are even able to produce and perceive pheromones. Furthermore, over the past several years, it became increasingly clear that pheromone-like chemical signals probably play a role in offspring identification and mother recognition. Recently developed technical procedures (solid-phase microextraction and dynamic headspace extraction) now allow investigators to characterize volatile compounds with high reliability. We analyzed the volatile compounds in sweat patch samples collected from the para-axillary and nipple-areola regions of women during pregnancy and after childbirth. We hypothesized that, at the time of birth and during the first weeks of life, the distinctive olfactory pattern of the para-axillary area is probably useful to newborn babies for recognizing and distinguishing their own mother, whereas the characteristic pattern of the nipple-areola region is probably useful as a guide to nourishment.

  19. Phase relations and chemical vapor transport of hexagonal indium tungsten bronze In{sub x}WO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Steiner, Udo, E-mail: steiner@mw.htw-dresden.de

    2014-08-25

    Highlights: • Phase relations of hexagonal bronze In{sub x}WO{sub 3} with neighboring phases. • Chemical vapor transport experiments using NH{sub 4}Cl as transport agent. • Single crystals of In{sub x}WO{sub 3} up to a few mm in size were prepared. • Selective synthesis of crystals of the indium poor and indium rich phase boundary. - Abstract: Phase pure powder samples of hexagonal indium tungsten bronze In{sub x}WO{sub 3} (x = 0.25–0.35) were synthesized by solid state reaction at 1173 K. The phase relations of In{sub x}WO{sub 3} with neighboring binary and ternary phases were determined in the phase diagram In–W–O. Systematic chemical vapor transport experiments were carried out on source materials with compositions corresponding to miscellaneous two-phase and three-phase regions using NH{sub 4}X (X = Cl, Br, I) as transport agent. Crystals of hexagonal indium tungsten bronze were deposited beside In{sub 2}W{sub 3}O{sub 12} with composition corresponding to the indium poor phase boundary and dimensions up to a few mm in a temperature gradient 1173 K → 1073 K starting from ternary mixtures In{sub x}WO{sub 3}/In{sub 2}W{sub 3}O{sub 12}/In{sub 0.02}WO{sub 3}. Sole deposition of In{sub x}WO{sub 3} single crystals with composition x ≈ 0.33 was observed from ternary mixtures In{sub x}WO{sub 3}/W{sub 18}O{sub 49}/WO{sub 2} with a migration rate of about 0.5 mg/h (transport agent NH{sub 4}Cl)

  20. EnKF and 4D-Var data assimilation with chemical transport model BASCOE (version 05.06)

    Science.gov (United States)

    Skachko, Sergey; Ménard, Richard; Errera, Quentin; Christophe, Yves; Chabrillat, Simon

    2016-08-01

    We compare two optimized chemical data assimilation systems, one based on the ensemble Kalman filter (EnKF) and the other based on four-dimensional variational (4D-Var) data assimilation, using a comprehensive stratospheric chemistry transport model (CTM). This work is an extension of the Belgian Assimilation System for Chemical ObsErvations (BASCOE), initially designed to work with a 4D-Var data assimilation. A strict comparison of both methods in the case of chemical tracer transport was done in a previous study and indicated that both methods provide essentially similar results. In the present work, we assimilate observations of ozone, HCl, HNO3, H2O and N2O from EOS Aura-MLS data into the BASCOE CTM with a full description of stratospheric chemistry. Two new issues related to the use of the full chemistry model with EnKF are taken into account. One issue is a large number of error variance parameters that need to be optimized. We estimate an observation error variance parameter as a function of pressure level for each observed species using the Desroziers method. For comparison purposes, we apply the same estimate procedure in the 4D-Var data assimilation, where both scale factors of the background and observation error covariance matrices are estimated using the Desroziers method. However, in EnKF the background error covariance is modelled using the full chemistry model and a model error term which is tuned using an adjustable parameter. We found that it is adequate to have the same value of this parameter based on the chemical tracer formulation that is applied for all observed species. This is an indication that the main source of model error in chemical transport model is due to the transport. The second issue in EnKF with comprehensive atmospheric chemistry models is the noise in the cross-covariance between species that occurs when species are weakly chemically related at the same location. These errors need to be filtered out in addition to a

  1. Chemical components of volatile oil in roots of Foeniculum vulgare mill from different habitats by GC-MS%不同产地茴香根皮挥发油成分的GC-MS分析

    Institute of Scientific and Technical Information of China (English)

    宋凤凤; 美丽万·阿不都热依木; 周静

    2014-01-01

    To analyze and compare the chemical components of the volatile oil in roots of Foeniculum vul-gare mill from ten different habitats. The volatile oil was extracted by steam distillation. The components of volatile oil were separated and analyzed by GC-MS. The relative content of each constituent was calculated by normalization. Result showed that twenty-six components in the volatile oil of roots of Foeniculum vul-gare mill from ten different habitats were identified. 13,7,11,10,14,11,14,11,10,10 components were identified from Xiaoerbage,Lawati,Tacheng,Bageqi,Shufu,Lasikui,Manglai,Yili,Moyu,Buzhake of Xin-jiang. Dill Apiol and 1,3-benzodioxole,4,7-dimethoxy-5-(2-propen-1-yl)-and 1,3-benzodioxole,4-me-thoxy-6-(2-propenyl)-are its common and main ingredients,which account for 90. 81% ~96. 18% and 0. 54% ~2. 76% and 0. 10% ~3. 33% of the total oils.%采用水蒸气蒸馏法提取10个不同产地小茴香根挥发油,运用气相色谱-质谱联用技术( GC-MS)进行化学成分分析,面积归一化法测定各成分的相对百分含量。结果表明,从10个不同产地的茴香根挥发油中共鉴定出26个成分,其中肖尔巴格乡、阿瓦提乡、塔城、巴格其镇、疏附县、拉丝奎镇、芒来乡、伊犁、墨玉县、布扎克乡分别鉴定出了13、7、11、10、14、11、14、11、10、10个成分,其中莳萝芹菜脑、洋芹脑和肉豆蔻醚是它们的共有成分和主要成分,莳萝芹菜脑占挥发油总量的90.81%~96.18%,洋芹脑占挥发油总量的0.54%~2.76%,肉豆蔻醚占挥发油总量的0.10%~3.33%。

  2. Chemical form of selenium affects its uptake, transport, and glutathione peroxidase activity in the human intestinal Caco-2 cell model.

    Science.gov (United States)

    Zeng, Huawei; Jackson, Matthew I; Cheng, Wen-Hsing; Combs, Gerald F

    2011-11-01

    Determining the effect of selenium (Se) chemical form on uptake, transport, and glutathione peroxidase activity in human intestinal cells is critical to assess Se bioavailability at nutritional doses. In this study, we found that two sources of L-selenomethionine (SeMet) and Se-enriched yeast each increased intracellular Se content more effectively than selenite or methylselenocysteine (SeMSC) in the human intestinal Caco-2 cell model. Interestingly, SeMSC, SeMet, and digested Se-enriched yeast were transported at comparable efficacy from the apical to basolateral sides, each being about 3-fold that of selenite. In addition, these forms of Se, whether before or after traversing from apical side to basolateral side, did not change the potential to support glutathione peroxidase (GPx) activity. Although selenoprotein P has been postulated to be a key Se transport protein, its intracellular expression did not differ when selenite, SeMSC, SeMet, or digested Se-enriched yeast was added to serum-contained media. Taken together, our data show, for the first time, that the chemical form of Se at nutritional doses can affect the absorptive (apical to basolateral side) efficacy and retention of Se by intestinal cells; but that, these effects are not directly correlated to the potential to support GPx activity.

  3. Mineral-leaching chemical transport with runoff and sediment from severely eroded rare-earth tailings in southern China

    Science.gov (United States)

    Lu, Huizhong; Cao, Longxi; Liang, Yin; Yuan, Jiuqin; Zhu, Yayun; Wang, Yi; Gu, Yalan; Zhao, Qiguo

    2017-08-01

    Rare-earth mining has led to severe soil erosion in southern China. Furthermore, the presence of the mineral-leaching chemical ammonium sulfate in runoff and sediment poses a serious environmental threat to downstream water bodies. In this paper, the characteristics of mineral-leaching chemicals in surface soil samples collected in the field were studied. In addition, NH4+ and SO42- transport via soil erosion was monitored using runoff and sediment samples collected during natural rainfall processes. The results demonstrated that the NH4+ contents in the surface sediment deposits increased from the top of the heap (6.56 mg kg-1) to the gully (8.23 mg kg-1) and outside the tailing heap (13.03 mg kg-1). The contents of SO42- in the different locations of the tailing heaps ranged from 27.71 to 40.33 mg kg-1. During typical rainfall events, the absorbed NH4+ concentrations (2.05, 1.26 mg L-1) in runoff were significantly higher than the dissolved concentrations (0.93, 1.04 mg L-1), while the absorbed SO42- concentrations (2.87, 1.92 mg L-1) were significantly lower than the dissolved concentrations (6.55, 7.51 mg L-1). The dissolved NH4+ and SO42- concentrations in runoff displayed an exponentially decreasing tendency with increasing transport distance (Y = 1. 02 ṡ exp( - 0. 00312X); Y = 3. 34 ṡ exp( - 0. 0185X)). No clear trend with increasing distance was observed for the absorbed NH4+ and SO42- contents in transported sediment. The NH4+ and SO42- contents had positive correlations with the silt and clay ratio in transported sediment but negative correlations with the sand ratio. These results provide a better understanding of the transport processes and can be used to develop equations to predict the transport of mineral-leaching chemicals in rare-earth tailings, which can provide a scientific foundation for erosion control and soil management in rare-earth tailing regions in southern China.

  4. Mechanical Erosion in a Tropical River Basin in Southeastern Brazil: Chemical Characteristics and Annual Fluvial Transport Mechanisms

    Directory of Open Access Journals (Sweden)

    Alexandre Martins Fernandes

    2012-01-01

    Full Text Available This study aims to evaluate the mechanical erosion processes that occur in a tropical river basin, located in the São Paulo state, southeastern Brazil, through the chemical characterization of fine suspended sediments and the transport mechanisms near the river mouth, from March 2009 to September 2010. The chemical characterization indicated the predominance of SiO2, Al2O3, and Fe2O3 and showed no significant seasonal influences on the major element concentrations, expressed as oxides. The concentration variations observed were related to the mobility of chemical species. The evaluation of the rock-alteration degree indicated that the physical weathering was intense in the drainage basin. The fine suspended sediments charge was influenced by the variation discharges throughout the study period. The solid charge estimate of the surface runoff discharge was four times higher in the rainy season than the dry season. The transport of fine suspended sediments at the Sorocaba River mouth was 55.70 t km−2 a−1, corresponding to a specific physical degradation of 37.88 m Ma−1, a value associated with the mechanical erosion rate that corresponds to the soil thickness reduction in the drainage basin.

  5. A comparison of Navier Stokes and network models to predict chemical transport in municipal water distribution systems.

    Energy Technology Data Exchange (ETDEWEB)

    Shadid, John Nicolas; van Bloemen Waanders, Bart Gustaaf; Hammond, Glenn E.; Collis, Samuel Scott; Murray, Regan Elizabeth (Environmental Protection Agency)

    2005-03-01

    We investigate the accuracy of chemical transport in network models for small geometric configurations. Network model have successfully simulated the general operations of large water distribution systems. However, some of the simplifying assumptions associated with the implementation may cause inaccuracies if chemicals need to be carefully characterized at a high level of detail. In particular, we are interested in precise transport behavior so that inversion and control problems can be applied to water distribution networks. As an initial phase, Navier Stokes combined with a convection-diffusion formulation was used to characterize the mixing behavior at a pipe intersection in two dimensions. Our numerical models predict only on the order of 12-14 % of the chemical to be mixed with the other inlet pipe. Laboratory results show similar behavior and suggest that even if our numerical model is able to resolve turbulence, it may not improve the mixing behavior. This conclusion may not be appropriate however for other sets of operating conditions, and therefore we have started to develop a 3D implementation. Preliminary results for duct geometry are presented.

  6. Rhenium volatilization in waste glasses

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Kai; Pierce, David A. [Pacific Northwest National Laboratory, Richland, WA 99352 (United States); Hrma, Pavel, E-mail: pavel.hrma@pnnl.gov [Pacific Northwest National Laboratory, Richland, WA 99352 (United States); Schweiger, Michael J. [Pacific Northwest National Laboratory, Richland, WA 99352 (United States); Kruger, Albert A. [U.S. Department of Energy, Office of River Protection, Richland, WA 99352 (United States)

    2015-09-15

    Highlights: • Re did not volatilize from a HLW feed until 1000 °C. • Re began to volatilize from LAW feeds at ∼600 °C. • The vigorous foaming and generation of gases from salts enhanced Re evaporation in LAW feeds. • The HLW glass with less foaming and salts is a promising medium for Tc immobilization. - Abstract: We investigated volatilization of rhenium (Re), sulfur, cesium, and iodine during the course of conversion of high-level waste melter feed to glass and compared the results for Re volatilization with those in low-activity waste borosilicate glasses. Whereas Re did not volatilize from high-level waste feed heated at 5 K min{sup −1} until 1000 °C, it began to volatilize from low-activity waste borosilicate glass feeds at ∼600 °C, a temperature ∼200 °C below the onset temperature of evaporation from pure KReO{sub 4}. Below 800 °C, perrhenate evaporation in low-activity waste melter feeds was enhanced by vigorous foaming and generation of gases from molten salts as they reacted with the glass-forming constituents. At high temperatures, when the glass-forming phase was consolidated, perrhenates were transported to the top surface of glass melt in bubbles, typically together with sulfates and halides. Based on the results of this study (to be considered preliminary at this stage), the high-level waste glass with less foaming and salts appears a promising medium for technetium immobilization.

  7. CHEMICALS

    CERN Document Server

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  8. 血栓心脉宁片挥发油化学成分的GC-MS分析%Chemical Costituents in Volatile Oil from Xueshuan Xinmaining Tablet with GC-MS Analysis

    Institute of Scientific and Technical Information of China (English)

    刘金平; 明磊; 刘海宇; 张庆贺; 林美妤; 刘传贵; 李平亚; 卢丹

    2012-01-01

    Objective; To analyze the chemical constituents of volatile oil extracted from Xueshuan Xinmaining tablet. Method; Volatile oil was extracted by water-steam distillation. The components were quantitatively determined with normalization method, and were identified by GC-MS. Results; Forty-two compounds were separated by GC from batch of 110603 and 36 of them were identified. The major components were borneol (43. 25% ) , isobomeol (30. 03% ) and muscone (7. 95% ) . 40 compounds were separated by GC from 110309 and 33 of them were identified. The major components were borneol (43. 37% ) , isobomeol (30. 14% ) and muscone (7.71%). Conclusion; The chemical components in volatile oils were basically same in two samples, so the medicine is stable. The method is simple and rapid with good repeatability. It will provide theoretical foundation for its quality evaluation and clinical medication.%目的:分析比较不同批次血栓心脉宁片挥发油化学成分.方法:采用水蒸气蒸馏法提取挥发油,应用GC-MS分析鉴定了血栓心脉宁片挥发油的化学成分,面积归一化法测定其相对含量.结果:从批号110603药品中分离得到42个色谱峰,鉴定了其中36个化合物,主要成分为龙脑(43.25%)、异龙脑(30.03%)及麝香酮(7.95%).从批号110309药品中分离得到40个色谱峰,鉴定了其中33个化合物,主要成分为龙脑(43.37%)、异龙脑(30.14%)及麝香酮(7.71%).结论:两个批次的血栓心脉宁片挥发油化学成分基本一致,表明该药性质稳定.该方法简便、快速、重复性好,为血栓心脉宁片质量评价提供了一定的科学依据.

  9. Investigating fire emissions and smoke transport during the Summer of 2013 using an operational smoke modeling system and chemical transport model

    Science.gov (United States)

    ONeill, S. M.; Chung, S. H.; Wiedinmyer, C.; Larkin, N. K.; Martinez, M. E.; Solomon, R. C.; Rorig, M.

    2014-12-01

    Emissions from fires in the Western US are substantial and can impact air quality and regional climate. Many methods exist that estimate the particulate and gaseous emissions from fires, including those run operationally for use with chemical forecast models. The US Forest Service Smartfire2/BlueSky modeling framework uses satellite data and reported information about fire perimeters to estimate emissions of pollutants to the atmosphere. The emission estimates are used as inputs to dispersion models, such as HYSPLIT, and chemical transport models, such as CMAQ and WRF-Chem, to assess the chemical and physical impacts of fires on the atmosphere. Here we investigate the use of Smartfire2/BlueSky and WRF-Chem to simulate emissions from the 2013 fire summer fire season, with special focus on the Rim Fire in northern California. The 2013 Rim Fire ignited on August 17 and eventually burned more than 250,000 total acres before being contained on October 24. Large smoke plumes and pyro-convection events were observed. In this study, the Smartfire2/BlueSky operational emission estimates are compared to other estimation methods, such as the Fire INventory from NCAR (FINN) and other global databases to quantify variations in emission estimation methods for this wildfire event. The impact of the emissions on downwind chemical composition is investigated with the coupled meteorology-chemistry WRF-Chem model. The inclusion of aerosol-cloud and aerosol-radiation interactions in the model framework enables the evaluation of the downwind impacts of the fire plume. The emissions and modeled chemistry can also be evaluated with data collected from the Studies of Emissions and Atmospheric Composition, Clouds and Climate Coupling by Regional Surveys (SEAC4RS) aircraft field campaign, which intersected the fire plume.

  10. Quantifying the loss of information in source attribution problems using the adjoint method in global models of atmospheric chemical transport

    CERN Document Server

    Santillana, Mauricio

    2013-01-01

    It is of crucial importance to be able to identify the location of atmospheric pollution sources in our planet. Global models of atmospheric transport in combination with diverse Earth observing systems are a natural choice to achieve this goal. It is shown that the ability to successfully reconstruct the location and magnitude of an instantaneous source in global chemical transport models (CTMs) decreases rapidly as a function of the time interval between the pollution release and the observation time. A simple way to quantitatively characterize this phenomenon is proposed based on the effective -undesired- numerical diffusion present in current Eulerian CTMs and verified using idealized numerical experiments. The approach presented consists of using the adjoint-based optimization method in a state-of-the-art CTM, GEOS-Chem, to reconstruct the location and magnitude of a realistic pollution plume for multiple time scales. The findings obtained from these numerical experiments suggest a time scale of 2 days a...

  11. Reactive solute transport in physically and chemically heterogeneous porous media with multimodal reactive mineral facies: The Lagrangian approach

    CERN Document Server

    Soltanian, Mohamad Reza; Dai, Zhenxue; Huang, Chaocheng

    2014-01-01

    Physical and chemical heterogeneities have a large impact on reactive transport in porous media. Examples of heterogeneous attributes affecting reactive mass transport are the hydraulic conductivity (K), and the equilibrium sorption distribution coefficient (Kd). This paper uses the Deng et al. (2013) conceptual model for multimodal reactive mineral facies and a Lagrangian-based stochastic theory in order to analyze the reactive solute dispersion in three-dimensional anisotropic heterogeneous porous media with hierarchical organization of reactive minerals. An example based on real field data is used to illustrate the time evolution trends of reactive solute dispersion. The results show that the correlation between the hydraulic conductivity and the equilibrium sorption distribution coefficient does have a significant effect on reactive solute dispersion. The anisotropy ratio does not have a significant effect on reactive solute dispersion. Furthermore, through a sensitivity analysis we investigate the impact...

  12. Analysis of aircraft and satellite measurements from the Intercontinental Chemical Transport Experiment (INTEX-B to quantify long-range transport of East Asian sulfur to Canada

    Directory of Open Access Journals (Sweden)

    A. van Donkelaar

    2008-06-01

    Full Text Available We interpret a suite of satellite, aircraft, and ground-based measurements over the North Pacific Ocean and western North America during April–May 2006 as part of the Intercontinental Chemical Transport Experiment Phase B (INTEX-B campaign to understand the implications of long-range transport of East Asian emissions to North America. The Canadian component of INTEX-B included 33 vertical profiles from a Cessna 207 aircraft equipped with an aerosol mass spectrometer. Long-range transport of organic aerosols was insignificant, contrary to expectations. Measured sulfate plumes in the free troposphere over British Columbia exceeded 2 μg/m3. We update the global anthropogenic emission inventory in a chemical transport model (GEOS-Chem and use it to interpret the observations. Aerosol Optical Depth (AOD retrieved from two satellite instruments (MISR and MODIS for 2000–2006 are analyzed with GEOS-Chem to estimate an annual growth in Chinese sulfur emissions of 6.2% and 9.6%, respectively. Analysis of aircraft sulfate measurements from the NASA DC-8 over the central Pacific, the NSF C-130 over the east Pacific and the Cessna over British Columbia indicates most Asian sulfate over the ocean is in the lower free troposphere (800–600 hPa, with a decrease in pressure toward land due to orographic effects. We calculate that 56% of the measured sulfate between 500–900 hPa over British Columbia is due to East Asian sources. We find evidence of a 72–85% increase in the relative contribution of East Asian sulfate to the total burden in spring off the northwest coast of the United States since 1985. Campaign-average simulations indicate anthropogenic East Asian sulfur emissions increase mean springtime sulfate in Western Canada at the surface by 0.31 μg/m3 (~30% and account for 50% of the overall regional sulfate burden between 1 and 5 km. Mean measured daily surface sulfate concentrations taken in the Vancouver area increase by

  13. Human skin volatiles: a review.

    Science.gov (United States)

    Dormont, Laurent; Bessière, Jean-Marie; Cohuet, Anna

    2013-05-01

    Odors emitted by human skin are of great interest to biologists in many fields; applications range from forensic studies to diagnostic tools, the design of perfumes and deodorants, and the ecology of blood-sucking insect vectors of human disease. Numerous studies have investigated the chemical composition of skin odors, and various sampling methods have been used for this purpose. The literature shows that the chemical profile of skin volatiles varies greatly among studies, and the use of different sampling procedures is probably responsible for some of these variations. To our knowledge, this is the first review focused on human skin volatile compounds. We detail the different sampling techniques, each with its own set of advantages and disadvantages, which have been used for the collection of skin odors from different parts of the human body. We present the main skin volatile compounds found in these studies, with particular emphasis on the most frequently studied body regions, axillae, hands, and feet. We propose future directions for promising experimental studies on odors from human skin, particularly in relation to the chemical ecology of blood-sucking insects.

  14. Volatile Organic Compounds (VOCs)

    Science.gov (United States)

    ... Contact Us Share Volatile Organic Compounds' Impact on Indoor Air Quality On this page: Introduction Sources Health Effects Levels in Homes Steps to Reduce Exposure Standards or Guidelines Additional Resources Introduction Volatile organic compounds ( ...

  15. Search for Non-Volatile Components with Low Polarity Characterizing Tobacco Leaves Using Liquid Chromatography / Atmospheric Pressure Chemical Ionization Mass Spectrometry Detector

    Directory of Open Access Journals (Sweden)

    Ishida Naoyuki

    2015-06-01

    Full Text Available Alors que les regards se sont principalement tournés sur les composants à faible polarité dans la résine de feuilles de tabac en raison de leur lien probable avec le goût et l’arôme des produits du tabac, l’absence d’une méthode praticable et d’un outil analytique a longtemps fait obstacle à l’identification des composants non-volatils à faible polarité. L’auteur a, en l’occurrence, porté son attention sur l’analyse recourant à la chromatographie en phase inverse non aqueuse couplée à un détecteur à barrettes de photodiodes et à un détecteur de spectrométrie de masse par ionisation chimique à pression atmosphérique. Cette analyse fut considérée applicable à la séparation des composants nonvolatils significatifs mais inconnus. Son application a permis, avec succès, de séparer, détecter et quantifier simultanément plus de 100 composants non-volatils présentant des polarités faibles et différenciées. Ces composantes furent, entre autres, des solanésols, des triacylglycérides, des phytostérols et des chlorophylles. Cependant, les données concernant les différences de composition parmi les diverses feuilles de tabac demeurent encore partielles et basées sur une analyse ciblée plutôt que globales et basées sur une analyse exhaustive. Aucune étude n’a été, à ce jour, accomplie qui recense les composants essentiels permettant de distinguer, parmi les feuilles de tabac, les différents goûts, arômes, variétés, cultivars, processus de séchage et régions de culture. Par conséquent, toutes les données de quantification ont été consolidées dans le but de former une matrice multidimensionnelle complète et ont subi un traitement statistique qui a mis en exergue les catégories et les composants-clés des diverses feuilles de tabac grâce à une analyse en composantes principales et une classification hiérarchique. Les feuilles de tabac ont, dans un premier temps, été ventilées en

  16. Simulating the Fate and Transport of Coal Seam Gas Chemicals in Variably-Saturated Soils Using HYDRUS

    Directory of Open Access Journals (Sweden)

    Dirk Mallants

    2017-05-01

    Full Text Available The HYDRUS-1D and HYDRUS (2D/3D computer software packages are widely used finite element models for simulating the one-, and two- or three-dimensional movement of water, heat, and multiple solutes in variably-saturated media, respectively. While the standard HYDRUS models consider only the fate and transport of individual solutes or solutes subject to first-order degradation reactions, several specialized HYDRUS add-on modules can simulate far more complex biogeochemical processes. The objective of this paper is to provide a brief overview of the HYDRUS models and their add-on modules, and to demonstrate possible applications of the software to the subsurface fate and transport of chemicals involved in coal seam gas extraction and water management operations. One application uses the standard HYDRUS model to evaluate the natural soil attenuation potential of hydraulic fracturing chemicals and their transformation products in case of an accidental release. By coupling the processes of retardation, first-order degradation and convective-dispersive transport of the biocide bronopol and its degradation products, we demonstrated how natural attenuation reduces initial concentrations by more than a factor of hundred in the top 5 cm of the soil. A second application uses the UnsatChem module to explore the possible use of coal seam gas produced water for sustainable irrigation. Simulations with different irrigation waters (untreated, amended with surface water, and reverse osmosis treated provided detailed results regarding chemical indicators of soil and plant health, notably SAR, EC and sodium concentrations. A third application uses the HP1 module to analyze trace metal transport involving cation exchange and surface complexation sorption reactions in a soil leached with coal seam gas produced water following some accidental water release scenario. Results show that the main process responsible for trace metal migration in soil is complexation of

  17. Pathways for synthesis of new selenium-containing oxo-compounds: Chemical vapor transport reactions, hydrothermal techniques and evaporation method

    Science.gov (United States)

    Kovrugin, Vadim M.; Colmont, Marie; Siidra, Oleg I.; Gurzhiy, Vladislav V.; Krivovichev, Sergey V.; Mentré, Olivier

    2017-01-01

    Due to the low and close melting and sublimation temperatures (340 and 350 °C, respectively), the crystal growth of selenates and/or selenites is generally achieved using either chemical vapor transport routes, hydrothermal methods due to the good solubility and reactivity of (SeO3)2- anions or isothermal evaporation synthesis. Here we report examples many new crystal structures obtained using these synthesis routes. Particularly, description of each process is given with theoretical and practical information assorted with description of selected structures.

  18. Ionic Diffusion and Kinetic Homogeneous Chemical Reactions in the Pore Solution of Porous Materials with Moisture Transport

    DEFF Research Database (Denmark)

    Johannesson, Björn

    2009-01-01

    Results from a systematic continuum mixture theory will be used to establish the governing equations for ionic diffusion and chemical reactions in the pore solution of a porous material subjected to moisture transport. The theory in use is the hybrid mixture theory (HMT), which in its general form...... general description of chemical reactions among constituents is described. The Petrov – Galerkin approach are used in favour of the standard Galerkin weighting in order to improve the solution when the convective part of the problem is dominant. A modified type of Newton – Raphson scheme is derived...... for the non-linear global matrix formulation. The developed model and its numerical solution procedure are checked by running test examples which results demonstrates robustness of the proposed approach....

  19. Mixing and transport during pharmaceutical twin-screw wet granulation: Experimental analysis via chemical imaging

    DEFF Research Database (Denmark)

    Kumar, Ashish; Vercruysse, Jurgen; Toiviainen, Maunu;

    2014-01-01

    a significant interaction between screw design parameters (number and stagger angle of kneading discs) and the process parameters (material throughput and number of kneading discs). The results of the study will allow the development and validation of a transport model capable of predicting the RTD and macro...

  20. Preparation of In2O3 single-crystals via chemical transport reaction

    NARCIS (Netherlands)

    Wit, J.H.W. de

    1972-01-01

    Octahedral In2O3-crystals, with a volume of 1 mm3 have been grown from the vapour phase, using HCl as a transporting agent. The HCl pressure must be above a certain level; with low HCl pressures the crystal habit is changed.

  1. Development of reactive artificial liner using recycled materials. 2. Chemical transport properties.

    Science.gov (United States)

    Chin, Johnnie Y; Asavanich, Pitch; Moon, Kyong-Whan; Park, Jae K

    2013-07-01

    Volatile organic compounds (VOCs) have so far been found to permeate through geomembranes within days and potentially pollute the surrounding groundwater if no sufficient depth of underlain soil barrier existed In order to cope with the fast breakthrough of VOCs through high-density polyethylene (HDPE) geomembrane in the composite liner system, a composite material made of recycled materials was proposed and its mechanical properties were analyzed in a previous study. This artificial liner was composed of crumb rubber, organo-clay, silica fume and epoxy binder together with an environmentally-friendly solvent recycled from paper pulping, and dimethyl sulfoxide as a plasticizer. In this study, the new artificial liner and a typical HDPE geomembrane were tested to compare their abilities to mitigate the movement of VOCs, specifically partition coefficient, diffusion coefficient and mass fluxes. It was found that this new artificial liner had 2-3 orders of magnitude less VOC mass flux than the HDPE geomembrane. The new artificial liner is thought to have a great potential for containing VOCs, even with a thickness of 2.5 cm, and as a substitute for the clay liner. The cost of installing the artificial liner was estimated to be $13.78/m(2). This is lower than the current geomembrane-related price of $19.70-26.91/m(2). The new liner might give a new perspective in future liner design and alleviate the concerning issue of groundwater pollution caused by landfill leachate, which might contain highly mobile VOCs.

  2. Development of urine standard reference materials for metabolites of organic chemicals including polycyclic aromatic hydrocarbons, phthalates, phenols, parabens, and volatile organic compounds

    Science.gov (United States)

    Schantz, Michele M.; Benner, Bruce A.; Heckert, N. Alan; Sander, Lane C.; Sharpless, Katherine E.; Vander Pol, Stacy S.; Vasquez, Y.; Villegas, M.; Wise, Stephen A.; Alwis, K. Udeni; Blount, Benjamin C.; Calafat, Antonia M.; Li, Zheng; Silva, Manori J.; Ye, Xiaoyun; Gaudreau, Éric; Patterson, Donald G.; Sjödin, Andreas

    2016-01-01

    Two new Standard Reference Materials (SRMs), SRM 3672 Organic Contaminants in Smokers’ Urine (Frozen) and SRM 3673 Organic Contaminants in Non-Smokers’ Urine (Frozen), have been developed in support of studies for assessment of human exposure to select organic environmental contaminants. Collaborations among three organizations resulted in certified values for 11 hydroxylated polycyclic aromatic hydrocarbons (OH-PAHs) and reference values for 11 phthalate metabolites, 8 environmental phenols and parabens, and 24 volatile organic compound (VOC) metabolites. Reference values are also available for creatinine and the free forms of caffeine, theobromine, ibuprofen, nicotine, cotinine, and 3-hydroxycotinine. These are the first urine Certified Reference Materials characterized for metabolites of organic environmental contaminants. Noteworthy, the mass fractions of the environmental organic contaminants in the two SRMs are within the ranges reported in population survey studies such as the National Health and Nutrition Examination Survey (NHANES) and the Canadian Health Measures Survey (CHMS). These SRMs will be useful as quality control samples for ensuring compatibility of results among population survey studies and will fill a void to assess the accuracy of analytical methods used in studies monitoring human exposure to these organic environmental contaminants. PMID:25651899

  3. Development of urine standard reference materials for metabolites of organic chemicals including polycyclic aromatic hydrocarbons, phthalates, phenols, parabens, and volatile organic compounds.

    Science.gov (United States)

    Schantz, Michele M; Benner, Bruce A; Heckert, N Alan; Sander, Lane C; Sharpless, Katherine E; Vander Pol, Stacy S; Vasquez, Y; Villegas, M; Wise, Stephen A; Alwis, K Udeni; Blount, Benjamin C; Calafat, Antonia M; Li, Zheng; Silva, Manori J; Ye, Xiaoyun; Gaudreau, Éric; Patterson, Donald G; Sjödin, Andreas

    2015-04-01

    Two new Standard Reference Materials (SRMs), SRM 3672 Organic Contaminants in Smokers' Urine (Frozen) and SRM 3673 Organic Contaminants in Non-Smokers' Urine (Frozen), have been developed in support of studies for assessment of human exposure to select organic environmental contaminants. Collaborations among three organizations resulted in certified values for 11 hydroxylated polycyclic aromatic hydrocarbons (OH-PAHs) and reference values for 11 phthalate metabolites, 8 environmental phenols and parabens, and 24 volatile organic compound (VOC) metabolites. Reference values are also available for creatinine and the free forms of caffeine, theobromine, ibuprofen, nicotine, cotinine, and 3-hydroxycotinine. These are the first urine Certified Reference Materials characterized for metabolites of organic environmental contaminants. Noteworthy, the mass fractions of the environmental organic contaminants in the two SRMs are within the ranges reported in population survey studies such as the National Health and Nutrition Examination Survey (NHANES) and the Canadian Health Measures Survey (CHMS). These SRMs will be useful as quality control samples for ensuring compatibility of results among population survey studies and will fill a void to assess the accuracy of analytical methods used in studies monitoring human exposure to these organic environmental contaminants.

  4. Chemical sensor and field screening technology development: Downhole photoionization detection of volatile organic compounds. Topical report, March 1, 1995--March 31, 1996

    Energy Technology Data Exchange (ETDEWEB)

    Schabron, J.F.; Rovani, J.F. Jr.; Moore, D.F.

    1998-12-31

    Western Research Institute conducted a study to define the various parameters that need to be considered in the design and use of a downhole submersible photoionization detector (PID) probe to measure volatile organic compounds (VOCs). Detector response under various conditions, including saturated humidity environments, temperature, and analyte concentration was studied. The relative responses for several VOC analytes were measured. The partitioning of VOCs between water and air was studied as a function of analyte concentration and temperature. The Henry`s law constant governing this partitioning represents an ideal condition at infinite dilution for a particular temperature. The results show that this partitioning is not ideal. Conditions resulting in apparent, practical deviations from Henry`s law include temperature and VOC concentration. Studies with membranes show that membranes that allow passage of VOCs also allow some passage of water vapor. A membrane could play a useful role in protecting the sensor from direct contact with liquid water down hole. A porous poly(tetrafluoroethylene) (PTFE) membrane allows for a rapid passage of VOCs. The rate of diffusion to the sensor with or without a membrane might be a limiting factor for rapid measurements. Various means of mixing may need to be considered.

  5. Numerical simulation of the interaction of transport, diffusion and chemical reactions in an urban plume

    Science.gov (United States)

    Vogel, Bernhard; Vogel, Heike; Fiedler, Franz

    1994-01-01

    A model system is presented that takes into account the main physical and chemical processes on the regional scale here in an area of 100x100 sq km. The horizontal gridsize used is 2x2 sq km. For a case study, it is demonstrated how the model system can be used to separate the contributions of the processes advection, turbulent diffusion, and chemical reactions to the diurnal cycle of ozone. In this way, typical features which are visible in observations and are reproduced by the numerical simulations can be interpreted.

  6. Constraining the Volatility Distributions and Possible Diffusion Limitations of Secondary Organic Aerosols Using Laboratory Dilution Experiments

    Science.gov (United States)

    Ye, Q.; Robinson, E. S.; Mahfouz, N.; Sullivan, R. C.; Donahue, N. M.

    2016-12-01

    Secondary organic aerosols (SOA) dominate the mass of fine particles in the atmosphere. Their formation involves both oxidation of volatile organics from various sources that produce products with uncertain volatilities, and diffusion of these products into the condensed phase. Therefore, constraining volatility distribution and diffusion timescales of the constituents in SOA are important in predicting size, concentration and composition of SOA, as well as how these properties of SOA evolve in the atmosphere. In this work, we demonstrate how carefully designed laboratory isothermal dilution experiments in smog chambers can shed light into the volatility distribution and any diffusion barriers of common types of SOA over time scales relevant to atmospheric transport and diurnal cycling. We choose SOA made from mono-terpenes (alpha-pinene and limonene) and toluene to represent biogenic and anthropogenic SOA. We look into how moisture content can alter any evaporation behaviors of SOA by varying relative humidity during SOA generation and during dilution process. This provides insight into whether diffusion in the condensed phase is rate limiting in reaching gas/particle equilibrium of semi-volatile organic compounds. Our preliminary results show that SOA from alpha-pinene evaporates continuously over several hours of experiments, and there is no substantial discernible differences over wide ranges of the chamber humidity. SOA from toluene oxidation shows slower evaporation. We fit these experimental data using absorptive partitioning theory and a particle dynamic model to obtain volatility distributions and to predict particle size evolution. This in the end will help us to improve representation of SOA in large scale chemical transport models.

  7. Mass Conservation in a Chemical Transport Model and its Effect on CO2 and SF6 Simulations

    Science.gov (United States)

    Zhu, Z.; Weaver, C.; Kawa, S. R.; Douglass, A. R.; Bhartia, P. K. (Technical Monitor)

    2002-01-01

    Chemical transport models (CTMs) must conserve mass to be useful for applications involving assessment of the effect of various pollutants on the troposphere and stratosphere. Furthermore, calculations of the evolution of constituents such as SF6 are used to evaluate overall model transport, and interpretation of such simulations is clouded if mass conservation is not assured. For realistic simulations or predictions, it is crucial that constituents are not produced or lost by transport or other processes in the CTMs. Analysis of CO2 and SF6 experiments using a CTM shows that problems with mass conservation can seriously degrade the simulations. Failure to conserve mass results from inconsistency of the surface pressure tendency and the divergence of horizontal mass flux when the model is forced by assimilated meteorological data. We have developed an effective method to eliminate the inconsistency by modifying the divergent part of the wind field. The changes in the wind fields are quite small but the impact on mass conservation is large. Parameterizations of physical processes such as convection or turbulent transport can also affect mass conservation. The lack of conservation is small but accumulates when integrations are lengthy such as required for SF6. This lack of conservation is found using winds from either a GCM or from an assimilation system. A simple adjustment removes much of the inaccuracy in the convective parameterization. A CO2 simulation using assimilated winds from the most recent version of the Goddard Earth Observing System Data Assimilation System will be used to illustrate the impact of these transport improvements.

  8. Lignin Valorisation for Chemicals and (Transportation) Fuels via (Catalytic) Pyrolysis and Hydrodeoxygenation

    NARCIS (Netherlands)

    de Wild, Paul; Van der Laan, Ron; Kloekhorst, Arjan; Heeres, Hero

    2009-01-01

    New technology is needed to exploit the potential of lignin as a renewable feedstock for fuels, chemicals and performance products. Fast fluidized bed pyrolysis of different lignins at 400 degrees C yields up to 2.1 wt% (d.b.) of a phenolic fraction containing 10 wt%, (d.b.) of several phenols. Subs

  9. [Diffusion/dispersion transport of chemically reacting species]. Progress report, FY 1992--1993

    Energy Technology Data Exchange (ETDEWEB)

    Helgeson, H.C.

    1993-07-01

    Progress is reported on the following: calculation of activity coefficients for aqueous silica in alkali metal chloride solutions; calculation of degrees of formation of polyatomic clusters of Al in alkali chloride solutions; bulk composition-pH diagrams for arkosic sediments; and chemical interaction of petroleum, oil field brines, and authigenic mineral assemblages. Plans for future research are given.

  10. Risk Assessment System for New Chemical Substances: Implementation of atmospheric transport of organic compounds

    NARCIS (Netherlands)

    Toet C; de Leeuw FAAM

    1992-01-01

    Within the framework of the development of a risk assessment system for new chemical substances, estimation methods concerning exposure of man and environment through air have been investigated. The pathways through which exposure through air takes place in this risk assessment system are exposure

  11. An adaptive moving grid method for solving convection dominated transport equations in chemical engineering

    NARCIS (Netherlands)

    Kelling, R.; Bickel, J.; Nieken, U.; Zegeling, P. A.

    2014-01-01

    Convection dominated processes in chemical engineering are frequently accompanied by steep propagating fronts. Numerical simulation of corresponding models with uniform fixed grids requires an excessive amount of grid points along the expected range of the front movement. In this contribution the im

  12. Determination of contamination of a chemical warfare-proof operating theatre with volatile anaesthetic agents and assessment of anaesthetic gas scavenging systems.

    Science.gov (United States)

    Yoganathan, S; Johnston, I G; Parnell, C J; Houghton, I T; Restall, J

    1991-11-01

    Three types of anaesthetic waste scavenging systems (active antipollution system, Papworth Block passive system and activated charcoal absorber system) were compared with a non-scavenging control to assess their effectiveness in reducing waste halothane concentrations in a chemical warfare-proof operating theatre. All three systems were found to reduce the level of pollution significantly.

  13. A multimedia environmental model of chemical distribution: fate, transport, and uncertainty analysis.

    Science.gov (United States)

    Luo, Yuzhou; Yang, Xiusheng

    2007-01-01

    This paper presented a framework for analysis of chemical concentration in the environment and evaluation of variance propagation within the model. This framework was illustrated through a case study of selected organic compounds of benzo[alpha]pyrene (BAP) and hexachlorobenzene (HCB) in the Great Lakes region. A multimedia environmental fate model was applied to perform stochastic simulations of chemical concentrations in various media. Both uncertainty in chemical properties and variability in hydrometeorological parameters were included in the Monte Carlo simulation, resulting in a distribution of concentrations in each medium. Parameters of compartmental dimensions, densities, emissions, and background concentrations were assumed to be constant in this study. The predicted concentrations in air, surface water and sediment were compared to reported data for validation purpose. Based on rank correlations, a sensitivity analysis was conducted to determine the influence of individual input parameters on the output variance for concentration in each environmental medium and for the basin-wide total mass inventory. Results of model validation indicated that the model predictions were in reasonable agreement with spatial distribution patterns, among the five lake basins, of reported data in the literature. For the chemical and environmental parameters given in this study, parameters associated to air-ground partitioning (such as moisture in surface soil, vapor pressure, and deposition velocity) and chemical distribution in soil solid (such as organic carbon partition coefficient and organic carbon content in root-zone soil) were targeted to reduce the uncertainty in basin-wide mass inventory. This results of sensitivity analysis in this study also indicated that the model sensitivity to an input parameter might be affected by the magnitudes of input parameters defined by the parameter settings in the simulation scenario. Therefore, uncertainty and sensitivity analyses

  14. NUMERICAL SIMULATION WITH A COMPREHENSIVE CHEMICAL TRANSPORT MODEL OF NITRATE, SULFATE, AND AMMONIUM AEROSOL DISTRIBUTIONS OVER EAST ASIA

    Institute of Scientific and Technical Information of China (English)

    Meigen Zhang

    2005-01-01

    The transport and chemical production processes of nitrate, sulfate, and ammonium aerosols over East Asia were investigated by use of the Models-3 Community Multi-scale Air Quality (CMAQ) modeling system coupled with the Regional Atmospheric Modeling System (RAMS). For the evaluation of the model's ability in depicting their3-dimensional concentration distributions and temporal variations, modeled concentrations of nitrate, sulfate, and ammonium aerosols are compared with the observations obtained at a ground station in Japan in March 2001 and onboard of an aircraft DC-8 on 18 and 21 March 2001 during the Transport and Chemical Evolution over the Pacific (TRACE-P)field campaign. Comparison shows that simulated values of nitrate, sulfate, and ammonium aerosols are generally in good agreement with their observed data, and the model captures most important observed features, and reproduces temporal and spatial variations of nitrate, sulfate, and ammonium aerosol concentrations reasonably well, e.g., the timing and locations of the concentration spikes of nitrate, sulfate, and ammonium aerosols are well reproduced, but large discrepancies between observed and simulated values are also clearly seen at some points and some times due to the coarse grid resolution and uncertainties of the emissions used in this study. This comparison results indicate that CMAQ is able to simulate the distributions of nitrate, sulfate, and ammonium aerosols and their related species in the troposphere over East Asia reasonably well.

  15. BETR-world: A geographically explicit model of chemical fate: Application to transport of a-HCH to the arctic

    Energy Technology Data Exchange (ETDEWEB)

    Toose, Liisa; Woodfine, David G.; MacLeod, Matthew; Mackay, Don; Gouin, Jenn

    2003-12-01

    The Berkeley Trent (BETR)-World model, a 25 compartment, geographically explicit fugacity-based model is described and applied to evaluate the transport of chemicals from temperate source regions to receptor regions (such as the Arctic). The model was parameterized using GIS and an array of digital data on weather, oceans, freshwater, vegetation and geo-political boundaries. This version of the BETR model framework includes modification of atmospheric degradation rates by seasonally variable hydroxyl radical concentrations and temperature. Degradation rates in all other compartments vary with seasonally changing temperature. Deposition to the deep ocean has been included as a loss mechanism. A case study was undertaken for a-HCH. Dynamic emission scenarios were estimated for each of the 25 regions. Predicted environmental concentrations showed good agreement with measured values for the northern regions in air , and fresh and oceanic water and with the results from a previous model of global chemical fate. Potential for long-range transport and deposition to the Arctic region was assessed using a Transfer Efficiency combined with estimated emissions. European regions and the Orient including China have a high potential to contribute a-HCH contamination in the Arctic due to high rates of emission in these regions despite low Transfer Efficiencies. Sensitivity analyses reveal that the performance and reliability of the model is strongly in sequenced by parameters controlling degradation rates.

  16. Chemical Weathering in the San Gabriel Mountains of California: The influence of erosion rates, soil depth, and transport processes on soil chemical losses (Invited)

    Science.gov (United States)

    Dixon, J. L.; Hartshorn, A. S.; Heimsath, A. M.; Dibiase, R. A.; Whipple, K. X.

    2010-12-01

    What controls the chemical weathering of soils in actively eroding landscapes? In this study, we explore the tectonic signature on soil weathering in the San Gabriel Mountains (SGM) of California, where propagating waves of incision triggered by increasing rock uplift have resulted in distinctly different hillslope morphologies and erosion rates across the range. We quantify downslope patterns of soil weathering across this landscape using sites that bracket low-gradient hillslopes of the stable upland plateau and hillslopes near the margins of the incising landscape. We use elemental mass balances in rock and soil to index the weathered extent of soils, and couple these extents with previously measured 10Be-derived soil production rates to calculate rates of soil weathering and erosion. Across all sites, Tau-Si—the fractional loss or gain of Si from parent material—averages -0.32±0.04, and the weathered extent of soils generally increases with increasing distance from the hillcrest. However, weathering intensities decrease as hillslope gradients steepen beyond 30°. Chemical weathering extents on slopes controlling mineral supply and residence time. These patterns are consistent with previously published predictive models for denudation-weathering relationships based on mineral weathering kinetics. Variable weathering extents in soils indicate that soil weathering in the SGM is largely kinetically limited. This work provides a field-based quantification of the complex relationship between soil erosion and chemical weathering, and together our data suggest that tectonic forcing strongly influences soil weathering rates and extents through its control on erosion rates, transport processes and soil thickness.

  17. The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations

    Directory of Open Access Journals (Sweden)

    Ahmad Irfan

    2016-11-01

    Full Text Available Imidazolidin derivatives gained significant attention in our daily life from better biological activity to the semiconducting materials. The present investigation deals with the in depth study of (Z-2-sulfanylidene-5-(thiophen-2-ylmethylideneimidazolidin-4-one (STMI with respect to their structural, electronic, optical and charge transport properties as semiconducting material. The ground and first excited state geometries were optimized by applying density functional theory (DFT and time dependent DFT, respectively. The light has been shed on the frontier molecular orbitals (FMOs and observed comprehensible intramolecular charge transfer (ICT from the highest occupied molecular orbitals (HOMOs to the lowest unoccupied molecular orbitals (LUMOs. The absorption, emission, ionization potentials (IP, electron affinities (EA, total and partial densities of states and structure-property relationship have been discussed. Finally, hole as well as electron reorganization energies, transfer integrals and intrinsic mobilities have been calculated then charge transport behavior of STMI was discussed, intensively.

  18. IVO, a device for In situ Volatilization and On-line detection of products from heavy ion reactions

    CERN Document Server

    Duellmann, C E; Eichler, R; Gäggeler, H W; Jost, D T; Piguet, D; Türler, A

    2002-01-01

    A new gaschromatographic separation system to rapidly isolate heavy ion reaction products in the form of highly volatile species is described. Reaction products recoiling from the target are stopped in a gas volume and converted in situ to volatile species, which are swept by the carrier gas to a chromatography column. Species that are volatile under the given conditions pass through the column. In a cluster chamber, which is directly attached to the exit of the column, the isolated volatile species are chemically adsorbed to the surface of aerosol particles and transported to an on-line detection system. The whole set-up was tested using short-lived osmium (Os) and mercury (Hg) nuclides produced in heavy ion reactions to model future chemical studies with hassium (Hs, Z=108) and element 112. By varying the temperature of the isothermal section of the chromatography column between room temperature and -80 deg. C, yield measurements of given species can be conducted, yielding information about the volatility o...

  19. Chemical factors influencing colloid-facilitated transport of contaminants in porous media

    Science.gov (United States)

    Roy, Sujoy B.; Dzombak, David A.

    1997-01-01

    The effects of colloids on the transport of two strongly sorbing solutesa hydrophobic organic compound, phenanthrene, and a metal ion, Ni2+were studied in sand-packed laboratory columns under different pH and ionic strength conditions. Two types of column experiments were performed as follows:  (i) sorption/mobilization experiments where the contaminant was first sorbed in the column under conditions where no colloids were released and mobilized under conditions where colloids were released as a result of ionic strength reduction in the influent; and (ii) transport experiments where the contaminant, dissolved or sorbed on colloids, was injected into columns packed with a strongly sorbing porous medium. In the first type of experiment, contaminant mobilization was significant only when all releasable colloids were flushed from the column. In all other cases, although high colloid particle concentrations were encountered, there was no marked effect on total contaminant concentrations. In the second type of experiment, colloid deposition efficiencies were shown to control the enhancement of transport. The deposition efficiency was a function of the pH (for a high organic content sand) and of the contaminant concentration (for a charged species such as Ni2+).

  20. Studies on Chemical Constituents of Volatile Oil of Ocimum basilicum from Two Different Sources%两产地罗勒挥发油化学成分比较

    Institute of Scientific and Technical Information of China (English)

    袁旭江; 林励; 谭翠明

    2012-01-01

    目的:比较分析广东广州与安徽毫州产罗勒挥发油化学成分差异.方法:用水蒸气蒸馏法提取罗勒挥发油,用气相-质谱联用仪(GC-MS)对挥发油成分进行分析,并通过峰面积归一化法计算各成分的相对百分含量;采用薄层色谱法进行比较分析.结果:广州产罗勒挥发油鉴定出29种化合物,并确定了其相对含量,占总含量的99.90%,主成分为对烯丙基茴香醚(83.082%)、芳樟醇(4.734%)、Τ-杜松醇(2.715%)、桉叶油素(2.251%).毫州产罗勒挥发油鉴定出31种化合物,并确定了其相对含量,占总含量的98.65%,主成分为芳樟醇(26.909%)、肉桂酸甲酯(21.85%)、T-杜松醇(17.411%)、喇叭茶醇(14.154%):薄层色谱显示广州产罗勒挥发油比毫州产者多了2个特征斑点.结论:产地对罗勒挥发油化学成分具有显著影响,气质联用和薄层色谱法均