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Sample records for hydrocarbon systems kinetics

  1. Chemical Kinetics of Hydrocarbon Ignition in Practical Combustion Systems

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C.K.

    2000-07-07

    Chemical kinetic factors of hydrocarbon oxidation are examined in a variety of ignition problems. Ignition is related to the presence of a dominant chain branching reaction mechanism that can drive a chemical system to completion in a very short period of time. Ignition in laboratory environments is studied for problems including shock tubes and rapid compression machines. Modeling of the laboratory systems are used to develop kinetic models that can be used to analyze ignition in practical systems. Two major chain branching regimes are identified, one consisting of high temperature ignition with a chain branching reaction mechanism based on the reaction between atomic hydrogen with molecular oxygen, and the second based on an intermediate temperature thermal decomposition of hydrogen peroxide. Kinetic models are then used to describe ignition in practical combustion environments, including detonations and pulse combustors for high temperature ignition, and engine knock and diesel ignition for intermediate temperature ignition. The final example of ignition in a practical environment is homogeneous charge, compression ignition (HCCI) which is shown to be a problem dominated by the kinetics intermediate temperature hydrocarbon ignition. Model results show why high hydrocarbon and CO emissions are inevitable in HCCI combustion. The conclusion of this study is that the kinetics of hydrocarbon ignition are actually quite simple, since only one or two elementary reactions are dominant. However, there are many combustion factors that can influence these two major reactions, and these are the features that vary from one practical system to another.

  2. Kinetic simulating experiment on the secondary hydrocarbon generation of kerogen

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The kinetic parameters of generation have been obtained for different hydrocarbon classes, including methane, C2-C5 gas hydrocarbons, C6-C13 light hydrocarbons and C13+ heavy hydrocarbons, and vitrinite reflectance (Ro) by the kinetic simulating experiment of kerogen cracking. Then, combined with the detailed geology of Sichuan Basin, the effective gas-generating intensity of the Lower Cambrian source rock is approximately estimated by applying these parameters.

  3. Kinetic simulating experiment on the secondary hydrocarbon generation of kerogen

    Institute of Scientific and Technical Information of China (English)

    XIONG; Yongqiang

    2002-01-01

    [1]Magoon, L. B., Dow, W. G., The petroleum system, in The Petroleum System--from Source to Trap (eds., Magoon, L. B., Dow, W. G..), AAPG Memoir 60, 1994, 3-24.[2]Ungerer, P., Pelet, R., Extrapolation of oil and gas formation kinetics from laboratory experiments to sedimentary basins, Nature, 1987, 327: 52-54.[3]Behar, F., Kressmann, S., Vandenbroucke, M. et al., Experimental simulation in a confined system and kinetic modelling of kerogen and oil cracking, Org. Geochem., 1991, 19: 173-189.[4]Behar, F., Vandenbroucke, M., Tang, Y. et al., Thermal cracking of kerogen in open and closed systems: determination of kinetic parameters and stoichiometric coefficients for oil and gas generation, Org. Geochem, 1997, 26(5/6): 321-339.[5]Waples, D. W., Time and temperture in petroleum exploration: application of Lopatin's method to petroleum exploration, AAPG Bulletin, 1980, 64: 916-926.[6]Dai, H. M., Wang, S. Y., Wang, H. Q. et al., Formation characteristics of natural gas reservoirs and favorable exploration areas in Sinian-Cambrian, Petroleum Exploration and Development (in Chinese), 1999, 26(5): 16-20.[7]Editorial Committee of Petroleum Geology of China Petroleum, Petroleum Geology of China, Beijing: Petroleum Industry Press, 1989.[8]Liu, J. Z., Tang, Y. C., One example of predicting methane generation yield by hydrocarbon generating kinetics, Chinese Science Bulletin, 1998, 43(11): 1187-1191.[9]Wang, J., Huang, S. Y., Huang, G. S. et al., Basic Characteristics of the Earth's Temperature Distribution in China (in Chinese), Beijing: Seismological Press, 1990.[10]Wang, Y. G., Yu X. F., Yang Y. et al., Applications of fluid inclusions in the study of paleogeotemperature in Sichuan Basin, Earth Science--Journal of China University of Geosciences (in Chinese), 1998, 23(3): 285-288.[11]Wu, D. M., Wu, N. L., Gao, J. J., The study of paleogeotemperature in Shichuan Basin and their geological significance, Acta Petroleum Sinica (in

  4. Reduced chemical kinetic mechanisms for hydrocarbon fuels

    Energy Technology Data Exchange (ETDEWEB)

    Montgomery, C J; Cremer, M A; Heap, M P; Chen, J -Y; Westbrook, C K; Maurice, L Q

    1999-12-10

    Using CARM (Computer Aided Reduction Method), a computer program that automates the mechanism reduction process, a variety of different reduced chemical kinetic mechanisms for ethylene and n-heptane have been generated. The reduced mechanisms have been compared to detailed chemistry calculations in simple homogeneous reactors and experiments. Reduced mechanisms for combustion of ethylene having as few as 10 species were found to give reasonable agreement with detailed chemistry over a range of stoichiometries and showed significant improvement over currently used global mechanisms. The performance of reduced mechanisms derived from a large detailed mechanism for n-heptane was compared to results from a reduced mechanism derived from a smaller semi-empirical mechanism. The semi-empirical mechanism was advantageous as a starting point for reduction for ignition delay, but not for PSR calculations. Reduced mechanisms with as few as 12 species gave excellent results for n-heptane/air PSR calculations but 16-25 or more species are needed to simulate n-heptane ignition delay.

  5. Study on kinetics of hydrocarbon generation from coals in the Qinshui Basin

    Institute of Scientific and Technical Information of China (English)

    DUAN Yi; WU Baoxiang; ZHENG Chaoyang; WANG Chuanyuan; ZHANG Hui; TAO Mingxin; LIU Jinzhong; ZHANG Xiaojun

    2005-01-01

    A new method for the quantitative assessment of hydrocarbon generation potential from coals by means of the chemical reaction kinetics has been developed gradually over the recent years. In this paper, the kinetic parameters of hydrocarbon gas generation are determined by high temperature and pressure, and closed- system thermal simulation for Late Paleozoic coals in the Qinshui Basin and the kinetic characteristics and the histories of hydrocarbon gas generation were studied using the parameters obtained. Results show that during the longer period from the Triassic (T) to the Middle Jurassic (J2), the coal-derived methane yield increased more slowly under lower palaeogeotemperature in the Qinshui Basin; however, the shorter period from Late Jurassic to Early Cretaceous, the coal-derived methane yield increased more rapidly under higher palaeogeotemperature. The correlation between the thermal simulation and the factual data shows that C1/ (C1+C2―4) coefficients computed by the histories of methane and C2―C4 hydrocarbon generation can provide evidence for the identification of the genesis of coal bed gas in the different areas of the Qinshui Basin. The kinetic simulating experiment of hydrocarbon generation for the peat considered as the original matter of coal formation was performed for the first time and the simulated results were compared with the characteristics of hydrocarbon generation from coals undergoing various palaeogeotemperature in the Qinshui Basin. The result indicates that the peat has a higher potential of hydrocarbon generation than that of coals. Therefore, the hydrocarbon generation results obtained from kinetic simulation for coal with higher maturation rank could not stand for their original hydrocarbon generation potential and thus would lead to an underestimation for coal-bed gas resource. The generative amount of coal-derived gas in the Qinshui Basin was predicted using kinetic simulation results for the peat and their maximum was

  6. Kinetic study of the hydrocarbon generation from marine carbonate source rocks characterization of products of gas and liquid hydrocarbon

    Institute of Scientific and Technical Information of China (English)

    GENG Xinhua; GENG Ansong; XIONG Yongqiang; LIU Jinzhong; ZHANG Haizu; ZHAO Qingfang

    2006-01-01

    The kinetic parameters of hydrocarbon generation from the marine carbonate source rocks were determined and calibrated through kinetic simulating experiment. The kinetic parameters of hydrocarbon generation then were extrapolated to geological condition by using the relative software.The result shows that gaseous hydrocarbons (C1, C2,C3, C4-5) were generated in condition of 150℃<T<220℃(1.0%<Ro <3.0% ). Light hydrocarbons (C6-13)and heavy hydrocarbons ( C13+) were generated in condition of 100 ℃<T<170 ℃ (0.5%<Ro<1.5%). A quantitative reference to examine the natural evolution of hydrocarbon of marine carbonate source rocks can be established through the results. It also provides a new method for evaluating the highly mature marine carbonate source rock more reasonably.

  7. Mechanistic quantitative structure-activity relationship model for the photoinduced toxicity of polycyclic aromatic hydrocarbons. 1: Physical model based on chemical kinetics in a two-compartment system

    Energy Technology Data Exchange (ETDEWEB)

    Krylov, S.N.; Huang, X.D.; Zeiler, L.F.; Dixon, D.G.; Greenberg, B.M. [Univ. of Waterloo, Ontario (Canada). Dept. of Biology

    1997-11-01

    A quantitative structure-activity relationship model for the photoinduced toxicity of 16 polycyclic aromatic hydrocarbons (PAHs) to duckweed (Lemna gibba) in simulated solar radiation (SSR) was developed. Lemna gibba was chosen for this study because toxicity could be considered in two compartments: water column and leaf tissue. Modeling of photoinduced toxicity was described by photochemical reactions between PAHs and a hypothetical group of endogenous biomolecules (G) required for normal growth, with damage to G by PAHs and/or photomodified PAHs in SSR resulting in impaired growth. The reaction scheme includes photomodification of PAHs, uptake of PAHs into leaves, triplet-state formation of intact PAHs, photosensitization reactions that damage G, and reactions between photomodified PAHs and G. The assumptions used were: the PAH photomodification rate is slower than uptake of chemicals into leaves, the PAH concentration in aqueous solution is nearly constant during a toxicity test, the fluence rate of actinic radiation is lower within leaves than in the aqueous phase, and the toxicity of intact PAHs in the dark is negligible. A series of differential equations describing the reaction kinetics of intact and photomodifed PAHs with G was derived. The resulting equation for PAH toxicity was a function of treatment period, initial PAH concentration, relative absorbance of SSR by each PAH, quantum yield for formation of triplet-state PAH, and rate of PAH photomodification. Data for growth in the presence of intact and photomodified PAHs were used to empirically solve for a photosensitization constant (PSC) and a photomodification constant (PMC) for each of the 16 PAHs tested. For 9 PAHs the PMC dominates and for 7 PAHs the PSC dominates.

  8. HYDROCARBON AND SULFUR SENSORS FOR SOFC SYSTEMS

    Energy Technology Data Exchange (ETDEWEB)

    A.M. Azad; Chris Holt; Todd Lesousky; Scott Swartz

    2003-11-01

    The following report summarizes work conducted during the Phase I program Hydrocarbon and Sulfur Sensors for SOFC Systems under contract No. DE-FC26-02NT41576. For the SOFC application, sensors are required to monitor hydrocarbons and sulfur in order to increase the operation life of SOFC components. This report discusses the development of two such sensors, one based on thick film approach for sulfur monitoring and the second galvanic based for hydrocarbon monitoring.

  9. MULTISUBSTRATE BIODEGRADATION KINETICS FOR BINARY AND COMPLEX MIXTURES OF POLYCYCLIC AROMATIC HYDROCARBONS

    Science.gov (United States)

    Biodegradation kinetics were studied for binary and complex mixtures of nine polycyclic aromatic hydrocarbons (PAHs): naphthalene, 1-methylnaphthalene, 2-methylnaphthalene, 2-ethylnaphthalene, phenanthrene, anthracene, pyrene, fluorene and fluoranthene. Discrepancies between the ...

  10. Bioremediation of marine sediments contaminated by hydrocarbons: experimental analysis and kinetic modeling.

    Science.gov (United States)

    Beolchini, Francesca; Rocchetti, Laura; Regoli, Francesco; Dell'Anno, Antonio

    2010-10-15

    This work deals with bioremediation experiments on harbor sediments contaminated by aliphatic and polycyclic aromatic hydrocarbons (PAHs), investigating the effects of a continuous supply of inorganic nutrients and sand amendments on the kinetics of microbial growth and hydrocarbon degradation. Inorganic nutrients stimulated microbial growth and enhanced the biodegradation of low and high molecular weight hydrocarbons, whereas sand amendment increased only the removal of high molecular weight compounds. The simultaneous addition of inorganic nutrients and sand provided the highest biodegradation (>70% for aliphatic hydrocarbons and 40% for PAHs). A semi-empirical kinetic model was successfully fitted to experimental temporal changes of hydrocarbon residual concentrations and microbial abundances. The estimated values for parameters allowed to calculate a doubling time of 2.9 d and a yield coefficient biomass/hydrocarbons 0.39 g C biomass g-1C hydrocarbons, for the treatment with the highest hydrocarbon biodegradation yield. A comparison between the organic carbon demand and temporal profiles of hydrocarbons residual concentration allowed also to calculate the relative contribution of contaminants to carbon supply, in the range 5-32%. This suggests that C availability in the sediments, influencing prokaryotic metabolism, may have cascade effects on biodegradation rates of hydrocarbons. Even if these findings do not represent a general rule and site-specific studies are needed, the approach used here can be a relevant support tool when designing bioremediation strategies on site.

  11. Lagging and Its Kinetic Mechanism of Hydrocarbon Re-generation from Organic Matters in Coals

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Based on the composite analysis of the coal sample series with natural and artificial maturation, the lagging and its kinetic mechanism of the hydrocarbon re-generation from the organic matters in coals were studied using the Rock-Eval gas chromatogram (Py-GC) method. The results show that the maturation at the hydrocarbon re-generation peak shifts regularly forward with increasing the starting maturation and the deadline of the hydrocarbon re-generation lies about at 4. 0% Ro. The difference value between the peak and starting maturation of the hydrocarbon regeneration develops in a parabola-like pattern with increasing the starting maturation, and the resolute and relative laggings evolve in stage, from which the lagging depth could be predicted. The peak half-width of the hydrocarbon re-generation curve develops as the starting maturation increases, which might indicate that the hydrocarbon-derived rocks with the starting maturation lied about at oil-generated peak might be relatively high in the hydrocarbon-regenerated amount. In the meantime, the mean reactivated energy of the coal samples with starting maturation develops in four stages that are highly consistent with those of the hydrocarbon-regenerated amount and lagging, which indicated that the hydrocarbon re-generation is strictly controlled by the geochemical mechanism of the reactive kinetics.

  12. Chemical kinetics study of hydrocarbon regeneration from organic matter in carbonate source rocks and its significance

    Institute of Scientific and Technical Information of China (English)

    LU ShuangFang; ZHONG NingNing; XUE HaiTao; PAN ChangChun; LI JiJun; LI HongTao

    2007-01-01

    In the comparison research of hydrocarbon regeneration, a low maturity carbonate source rock is heated to different temperatures in a gold tube to obtain a series of samples with different maturities. Then, the heated samples, before and after extraction, are subjected to Rock-Eval pyrolysis through a thermal simulation of hydrocarbon regeneration in order to inspect pyrolysis characteristics and probe into the characteristics of the chemical kinetics of each sample. The results indicate that, whether hydrocarbon regeneration peak is delayed or advanced, the potential of hydrocarbon regeneration is closely related to the expulsion amount and breakdown maturity of primary hydrocarbon generation. After extraction, the average activation energy of artificially maturated samples increases with the in creasing maturity, but the chemical kinetic properties of un-extracted samples decrease. The calibrated chemical kinetic models that describe extracted and un-extracted samples are applied to the Bohai Bay and the Songliao Basin, and the results indicate that the combination of the two models can explain some contradictory conclusions previously reported. These results also facilitate the quantitative evaluation of the amount of hydrocarbon regeneration by the chemical kinetic method.

  13. Biodegradation kinetics of select polycyclic aromatic hydrocarbon (PAH) mixtures by Sphingomonas paucimobilis EPA505.

    Science.gov (United States)

    Desai, Anuradha M; Autenrieth, Robin L; Dimitriou-Christidis, Petros; McDonald, Thomas J

    2008-04-01

    Many contaminated sites commonly have complex mixtures of polycyclic aromatic hydrocarbons (PAHs) whose individual microbial biodegradation may be altered in mixtures. Biodegradation kinetics for fluorene, naphthalene, 1,5-dimethylnaphthalene and 1-methylfluorene were evaluated in sole substrate, binary and ternary systems using Sphingomonas paucimobilis EPA505. The first order rate constants for fluorene, naphthalene, 1,5-dimethylnaphthalene, and 1-methylfluorene were comparable; yet Monod parameters were significantly different for the tested PAHs. S. paucimobilis completely degraded all the components in binary and ternary mixtures; however, the initial degradation rates of individual components decreased in the presence of competitive PAHs. Results from the mixture experiments indicate competitive interactions, demonstrated mathematically. The generated model appropriately predicted the biodegradation kinetics in mixtures using parameter estimates from the sole substrate experiments, validating the hypothesis of a common rate-determining step. Biodegradation kinetics in mixtures were affected by the affinity coefficients of the co-occurring PAHs and mixture composition. Experiments with equal concentrations of substrates demonstrated the effect of concentration on competitive inhibition. Ternary experiments with naphthalene, 1,5-dimethylnaphthalene and 1-methylfluorene revealed delayed degradation, where depletion of naphthalene and 1,5-dimethylnapthalene occurred rapidly only after the complete removal of 1-methylfluorene. The substrate interactions observed in mixtures require a multisubstrate model to account for simultaneous degradation of substrates. PAH contaminated sites are far more complex than even ternary mixtures; however these studies clearly demonstrate the effect that interactions can have on individual chemical kinetics. Consequently, predicting natural or enhanced degradation of PAHs cannot be based on single compound kinetics as this

  14. Chemical kinetics study of hydrocarbon regeneration from organic matter in carbonate source rocks and its significance

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In the comparison research of hydrocarbon regeneration, a low maturity carbonate source rock is heated to different temperatures in a gold tube to obtain a series of samples with different maturities. Then, the heated samples, before and after extraction, are subjected to Rock-Eval pyrolysis through a thermal simulation of hydrocarbon regeneration in order to inspect pyrolysis characteristics and probe into the characteristics of the chemical kinetics of each sample. The results indicate that, whether hy- drocarbon regeneration peak is delayed or advanced, the potential of hydrocarbon regeneration is closely related to the expulsion amount and breakdown maturity of primary hydrocarbon generation. After extraction, the average activation energy of artificially maturated samples increases with the in- creasing maturity, but the chemical kinetic properties of un-extracted samples decrease. The calibrated chemical kinetic models that describe extracted and un-extracted samples are applied to the Bohai Bay and the Songliao Basin, and the results indicate that the combination of the two models can explain some contradictory conclusions previously reported. These results also facilitate the quantitative evaluation of the amount of hydrocarbon regeneration by the chemical kinetic method.

  15. Experimental study and kinetic analysis of the oxidation of light hydrocarbons mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Rota, R.; Bonini, F.; Morbidelli, M.; Carra, S. [Politecnico di Milano (Italy). Dipt. di Chimica Fisica Applicata

    1996-07-01

    The combustion of various C{sup 1}-C{sub 2} hydrocarbon mixtures has been experimentally investigated in a continuous perfectly stirred reactor, in a temperature range from 1,000 to 1,300 K, and at stoichiometric ratio values between 0.5 and 1.5. The concentration values of several molecular species have been measured by GC analysis. The data obtained have been compared with the predictions of two different detailed kinetic models; both fail to predict the experimental trends in various situations. This leads to the conclusion that experimental data based on mixtures of hydrocarbons must be obtained to validate detailed kinetic mechanisms.

  16. Artificial Hydrocarbon Networks Fuzzy Inference System

    Directory of Open Access Journals (Sweden)

    Hiram Ponce

    2013-01-01

    Full Text Available This paper presents a novel fuzzy inference model based on artificial hydrocarbon networks, a computational algorithm for modeling problems based on chemical hydrocarbon compounds. In particular, the proposed fuzzy-molecular inference model (FIM-model uses molecular units of information to partition the output space in the defuzzification step. Moreover, these molecules are linguistic units that can be partially understandable due to the organized structure of the topology and metadata parameters involved in artificial hydrocarbon networks. In addition, a position controller for a direct current (DC motor was implemented using the proposed FIM-model in type-1 and type-2 fuzzy inference systems. Experimental results demonstrate that the fuzzy-molecular inference model can be applied as an alternative of type-2 Mamdani’s fuzzy control systems because the set of molecular units can deal with dynamic uncertainties mostly present in real-world control applications.

  17. Kinetics of Chlorinated Hydrocarbon Degradation by Methylosinus trichosporium OB3b and Toxicity of Trichloroethylene

    NARCIS (Netherlands)

    Oldenhuis, Roelof; Oedzes, Johannes Y.; Waarde, Jacob J. van der; Janssen, Dick B.

    1991-01-01

    The kinetics of the degradation of trichloroethylene (TCE) and seven other chlorinated aliphatic hydrocarbons by Methylosinus trichosporium OB3b were studied. All experiments were performed with cells grown under copper stress and thus expressing soluble methane monooxygenase. Compounds that were re

  18. New Insight into the Kinetics of Deep Liquid Hydrocarbon Cracking and Its Significance

    Directory of Open Access Journals (Sweden)

    Wenzhi Zhao

    2017-01-01

    Full Text Available The deep marine natural gas accumulations in China are mainly derived from the cracking of liquid hydrocarbons with different occurrence states. Besides accumulated oil in reservoir, the dispersed liquid hydrocarbon in and outside source also is important source for cracking gas generation or relayed gas generation in deep formations. In this study, nonisothermal gold tube pyrolysis and numerical calculations as well as geochemical analysis were conducted to ascertain the expulsion efficiency of source rocks and the kinetics for oil cracking. By determination of light liquid hydrocarbons and numerical calculations, it is concluded that the residual bitumen or hydrocarbons within source rocks can occupy about 50 wt.% of total oil generated at oil generation peak. This implies that considerable amounts of natural gas can be derived from residual hydrocarbon cracking and contribute significantly to the accumulation of shale gas. Based on pyrolysis experiments and kinetic calculations, we established a model for the cracking of oil and its different components. In addition, a quantitative gas generation model was also established to address the contribution of the cracking of residual oil and expulsed oil for natural gas accumulations in deep formations. These models may provide us with guidance for gas resource evaluation and future gas exploration in deep formations.

  19. The Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks

    CERN Document Server

    Yao, Kun

    2015-01-01

    We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from electron density. The output of the network is used as a non-local correction to the conventional local and semi-local kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. Numerical noise inherited from the non-linearity of the neural network is identified as the major challenge for the model. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

  20. Combustion kinetics of light hydrocarbons in the presence of nitrogen oxide

    Energy Technology Data Exchange (ETDEWEB)

    Rota, R.; Morbidelli, M.; Carra, S. [Politecnico di Milano (Italy). Dipt. di Chimica Fisica Applicata

    1998-11-01

    An experimental analysis of the interactions between different hydrocarbons and NO is reported. All the experiments have been carried out in a perfectly stirred reactor, operated isothermally in the temperature range 1,050--1,250 K, with stoichiometric ratios ranging between 1.0 and 1.3. It has been found that, close to the higher temperature values investigated, the NO conversion as a function of the stoichiometric ratio shows a maximum around 1.15--1.20, both in the case of pure methane and methane-ethane mixtures in the feed. Moreover, the addition of NO significantly enhances the system reactivity at the lower temperatures investigated. The ethane content in the feed plays a different role depending upon the temperature value considered. At the lowest temperatures investigated the larger the amount of ethane, the higher the NO abatement, while at the higher temperatures the methane-ethane mixtures always show a larger NO conversion than that of pure methane. However, when increasing the ethane content in the feed, the NO conversion decreases. Finally, various detailed kinetic models (with particular reference to that developed by Miller and Bowman) have been discussed and used to interpret the experimental results.

  1. Kinetic Modeling of Biological Systems

    Energy Technology Data Exchange (ETDEWEB)

    Resat, Haluk; Petzold, Linda; Pettigrew, Michel F.

    2009-04-21

    The dynamics of how its constituent components interact define the spatio-temporal response of a natural system to stimuli. Modeling the kinetics of the processes that represent a biophysical system has long been pursued with the aim of improving our understanding of the studied system. Due to the unique properties of biological systems, in addition to the usual difficulties faced in modeling the dynamics of physical or chemical systems, biological simulations encounter difficulties that result from intrinsic multiscale and stochastic nature of the biological processes. This chapter discusses the implications for simulation of models involving interacting species with very low copy numbers, which often occur in biological systems and give rise to significant relative fluctuations. The conditions necessitating the use of stochastic kinetic simulation methods and the mathematical foundations of the stochastic simulation algorithms are presented. How the well-organized structural hierarchies often seen in biological systems can lead to multiscale problems, and possible ways to address the encountered computational difficulties are discussed. We present the details of the existing kinetic simulation methods, and discuss their strengths and shortcomings. A list of the publicly available kinetic simulation tools and our reflections for future prospects are also provided.

  2. Kinetics of hydrocarbon generation for Well Yingnan 2 gas reservoir,Tarim Basin,CHina

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Well Yingnan 2,an important exploratory well in the east of Tarim Basin,yields high commercial oil and gas flow in Jurassic.Natural gas components and carbon isotopic composition indicate that it belongs to sapropel type gas.Because this region presents many suits of hydrocarbon source rocks,there are some controversies that natural gases were generated from kerogen gas or crude oil cracking gas at present.By using the kinetics of hydrocarbon generation and carbon isotope,natural gas of Well Yingnan 2 is composed mainly of crude oil cracking gas,about 72%,it is generated from secondary kerogen gas of Cambrian-Lower Ordovician source rock and crude oil cracking gas of Mid-Upper Ordovician oil reservoir.The main oil and gas filling time is 65 Ma later in the Jurassic gas reservoir of Well Yingnan 2,so the gas reservoir belongs to late accumulation and continuous filling type.

  3. Kinetics of aerobic cometabolic biodegradation of chlorinated and brominated aliphatic hydrocarbons: A review.

    Science.gov (United States)

    Jesus, João; Frascari, Dario; Pozdniakova, Tatiana; Danko, Anthony S

    2016-05-15

    This review analyses kinetic studies of aerobic cometabolism (AC) of halogenated aliphatic hydrocarbons (HAHs) from 2001-2015 in order to (i) compare the different kinetic models proposed, (ii) analyse the estimated model parameters with a focus on novel HAHs and the identification of general trends, and (iii) identify further research needs. The results of this analysis show that aerobic cometabolism can degrade a wide range of HAHs, including HAHs that were not previously tested such as chlorinated propanes, highly chlorinated ethanes and brominated methanes and ethanes. The degree of chlorine mineralization was very high for the chlorinated HAHs. Bromine mineralization was not determined for studies with brominated aliphatics. The examined research period led to the identification of novel growth substrates of potentially high interest. Decreasing performance of aerobic cometabolism were found with increasing chlorination, indicating the high potential of aerobic cometabolism in the presence of medium- and low-halogenated HAHs. Further research is needed for the AC of brominated aliphatic hydrocarbons, the potential for biofilm aerobic cometabolism processes, HAH-HAH mutual inhibition and the identification of the enzymes responsible for each aerobic cometabolism process. Lastly, some indications for a possible standardization of future kinetic studies of HAH aerobic cometabolism are provided.

  4. Degradation kinetics of chlorinated aliphatic hydrocarbons by methane oxidizers naturally-associated with wetland plant roots

    Science.gov (United States)

    Powell, C. L.; Goltz, M. N.; Agrawal, A.

    2014-12-01

    Chlorinated aliphatic hydrocarbons (CAHs) are common groundwater contaminants that can be removed from the environment by natural attenuation processes. CAH biodegradation can occur in wetland environments by reductive dechlorination as well as oxidation pathways. In particular, CAH oxidation may occur in vegetated wetlands, by microorganisms that are naturally associated with the roots of wetland plants. The main objective of this study was to evaluate the cometabolic degradation kinetics of the CAHs, cis-1,2-dichloroethene (cisDCE), trichloroethene (TCE), and 1,1,1-trichloroethane (1,1,1TCA), by methane-oxidizing bacteria associated with the roots of a typical wetland plant in soil-free system. Laboratory microcosms with washed live roots investigated aerobic, cometabolic degradation of CAHs by the root-associated methane-oxidizing bacteria at initial aqueous [CH4] ~ 1.9 mg L- 1, and initial aqueous [CAH] ~ 150 μg L- 1; cisDCE and TCE (in the presence of 1,1,1TCA) degraded significantly, with a removal efficiency of approximately 90% and 46%, respectively. 1,1,1TCA degradation was not observed in the presence of active methane oxidizers. The pseudo first-order degradation rate-constants of TCE and cisDCE were 0.12 ± 0.01 and 0.59 ± 0.07 d- 1, respectively, which are comparable to published values. However, their biomass-normalized degradation rate constants obtained in this study were significantly smaller than pure-culture studies, yet they were comparable to values reported for biofilm systems. The study suggests that CAH removal in wetland plant roots may be comparable to processes within biofilms. This has led us to speculate that the active biomass may be on the root surface as a biofilm. The cisDCE and TCE mass losses due to methane oxidizers in this study offer insight into the role of shallow, vegetated wetlands as an environmental sink for such xenobiotic compounds.

  5. Degradation kinetics of chlorinated aliphatic hydrocarbons by methane oxidizers naturally-associated with wetland plant roots.

    Science.gov (United States)

    Powell, C L; Goltz, M N; Agrawal, A

    2014-12-01

    Chlorinated aliphatic hydrocarbons (CAHs) are common groundwater contaminants that can be removed from the environment by natural attenuation processes. CAH biodegradation can occur in wetland environments by reductive dechlorination as well as oxidation pathways. In particular, CAH oxidation may occur in vegetated wetlands, by microorganisms that are naturally associated with the roots of wetland plants. The main objective of this study was to evaluate the cometabolic degradation kinetics of the CAHs, cis-1,2-dichloroethene (cisDCE), trichloroethene (TCE), and 1,1,1-trichloroethane (1,1,1TCA), by methane-oxidizing bacteria associated with the roots of a typical wetland plant in soil-free system. Laboratory microcosms with washed live roots investigated aerobic, cometabolic degradation of CAHs by the root-associated methane-oxidizing bacteria at initial aqueous [CH4] ~1.9mgL(-1), and initial aqueous [CAH] ~150μgL(-1); cisDCE and TCE (in the presence of 1,1,1TCA) degraded significantly, with a removal efficiency of approximately 90% and 46%, respectively. 1,1,1TCA degradation was not observed in the presence of active methane oxidizers. The pseudo first-order degradation rate-constants of TCE and cisDCE were 0.12±0.01 and 0.59±0.07d(-1), respectively, which are comparable to published values. However, their biomass-normalized degradation rate constants obtained in this study were significantly smaller than pure-culture studies, yet they were comparable to values reported for biofilm systems. The study suggests that CAH removal in wetland plant roots may be comparable to processes within biofilms. This has led us to speculate that the active biomass may be on the root surface as a biofilm. The cisDCE and TCE mass losses due to methane oxidizers in this study offer insight into the role of shallow, vegetated wetlands as an environmental sink for such xenobiotic compounds.

  6. Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

    Science.gov (United States)

    Yao, Kun; Parkhill, John

    2016-03-01

    We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

  7. System and process for upgrading hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Bingham, Dennis N.; Klingler, Kerry M.; Smith, Joseph D.; Turner, Terry D.; Wilding, Bruce M.

    2015-08-25

    In one embodiment, a system for upgrading a hydrocarbon material may include a black wax upgrade subsystem and a molten salt gasification (MSG) subsystem. The black wax upgrade subsystem and the MSG subsystem may be located within a common pressure boundary, such as within a pressure vessel. Gaseous materials produced by the MSG subsystem may be used in the process carried out within the black wax upgrade subsystem. For example, hydrogen may pass through a gaseous transfer interface to interact with black wax feed material to hydrogenate such material during a cracking process. In one embodiment, the gaseous transfer interface may include one or more openings in a tube or conduit which is carrying the black wax material. A pressure differential may control the flow of hydrogen within the tube or conduit. Related methods are also disclosed.

  8. Cogeneration systems and processes for treating hydrocarbon containing formations

    Science.gov (United States)

    Vinegar, Harold J.; Fowler, Thomas David; Karanikas, John Michael

    2009-12-29

    A system for treating a hydrocarbon containing formation includes a steam and electricity cogeneration facility. At least one injection well is located in a first portion of the formation. The injection well provides steam from the steam and electricity cogeneration facility to the first portion of the formation. At least one production well is located in the first portion of the formation. The production well in the first portion produces first hydrocarbons. At least one electrical heater is located in a second portion of the formation. At least one of the electrical heaters is powered by electricity from the steam and electricity cogeneration facility. At least one production well is located in the second portion of the formation. The production well in the second portion produces second hydrocarbons. The steam and electricity cogeneration facility uses the first hydrocarbons and/or the second hydrocarbons to generate electricity.

  9. Reaction networks and kinetics of biochemical systems.

    Science.gov (United States)

    Arceo, Carlene Perpetua P; Jose, Editha C; Lao, Angelyn R; Mendoza, Eduardo R

    2017-01-01

    This paper further develops the connection between Chemical Reaction Network Theory (CRNT) and Biochemical Systems Theory (BST) that we recently introduced [1]. We first use algebraic properties of kinetic sets to study the set of complex factorizable kinetics CFK(N) on a CRN, which shares many characteristics with its subset of mass action kinetics. In particular, we extend the Theorem of Feinberg-Horn [9] on the coincidence of the kinetic and stoichiometric subsets of a mass action system to CF kinetics, using the concept of span surjectivity. We also introduce the branching type of a network, which determines the availability of kinetics on it and allows us to characterize the networks for which all kinetics are complex factorizable: A "Kinetics Landscape" provides an overview of kinetics sets, their algebraic properties and containment relationships. We then apply our results and those (of other CRNT researchers) reviewed in [1] to fifteen BST models of complex biological systems and discover novel network and kinetic properties that so far have not been widely studied in CRNT. In our view, these findings show an important benefit of connecting CRNT and BST modeling efforts. Copyright © 2016 Elsevier Inc. All rights reserved.

  10. Reduced kinetic mechanism of n-heptane oxidation in modeling polycyclic aromatic hydrocarbon formation in opposed-flow diffusion flames

    Institute of Scientific and Technical Information of China (English)

    Beijing ZHONG; Jun XI

    2008-01-01

    A reduced mechanism, which could couple with the multidimensional computational fluid dynamics code for quantitative description of a reacting flow, was developed for chemical kinetic modeling of polycyclic aro-matic hydrocarbon formation in an opposed-flow dif-fusion flame. The complete kinetic mechanism, which comprises 572 reactions and 108 species, was reduced to a simplified mechanism that includes only 83 reactions and 56 species through sensitivity analysis. The results computed via this reduced mechanism are nearly indistin-guishable from those via the detailed mechanism, which demonstrate that the model based on this reduced mech-anism can properly describe n-heptane oxidation chem-istry and quantitatively predict polycyclic aromatic hydrocarbon (such as benzene, naphthalene, phenan-threne and pyrene) formation in opposed-flow diffusion flames.

  11. Polycyclic aromatic hydrocarbon (PAH) formation from benzyl radicals: a reaction kinetics study.

    Science.gov (United States)

    Sinha, Sourab; Raj, Abhijeet

    2016-03-21

    The role of resonantly stabilized radicals such as propargyl, cyclopentadienyl and benzyl in the formation of aromatic hydrocarbons such as benzene and naphthalene in the high temperature environments has been long known. In this work, the possibility of benzyl recombination to form three-ring aromatics, phenanthrene and anthracene, is explored. A reaction mechanism for it is developed, where reaction energetics are calculated using density functional theory (B3LYP functional with 6-311++G(d,p) basis set) and CBS-QB3, while temperature-dependent reaction kinetics are evaluated using transition state theory. The mechanism begins with barrierless formation of bibenzyl from two benzyl radicals with the release of 283.2 kJ mol(-1) of reaction energy. The further reactions involve H-abstraction by a H atom, H-desorption, H-migration, and ring closure to gain aromaticity. Through mechanism and rate of production analyses, the important reactions leading to phenanthrene and anthracene formation are determined. Phenanthrene is found to be the major product at high temperatures. Premixed laminar flame simulations are carried out by including the proposed reactions for phenanthrene formation from benzyl radicals and compared to experimentally observed species profiles to understand their effects on species concentrations.

  12. Mechanistic and kinetic investigations on the role of methanol and dimethyl ether in the Methanol-To-Hydrocarbons reaction

    OpenAIRE

    Espín, Juan Salvador Martínez

    2017-01-01

    The main scope of this PhD thesis was to gain knowledge on the mechanistic and kinetic behavior of methanol and DME in the industrially relevant Methanol-To-Hydrocarbons (MTH) reaction with the use of zeolitic materials as catalysts. Industrial MTH processes use methanol, DME or combined methanol/DME feeds over zeolitic catalysts. Methanol and its dehydration product, DME, are conventionally attributed an analogous behavior in MTH; however, a thorough investigation on the theme is still missi...

  13. Adsorption of gaseous hydrocarbons on activated carbon: characteristic kinetic curve. [Includes effect of surface migration on kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Costa, E.; Calleja, G.; Domingo, F.

    1985-06-01

    The internal diffusion coefficients, D /sub i/ , of pure methane, ethane and ethylene as well as some of their binary and ternary mixtures, have been calculated at 20/sup 0/C for solid particles of a commercial activated carbon. It has been observed that the contribution of the surface migration mechanism to the global mass transfer process inside the adsorbent particles can be as much as 70-80%. Values for the surface migration coefficient D /sub s/ have also been calculated from the relation D /sub i/ = D /sub g/ + KD /sub s/ , where K is a dimensionless mean slope factor. Values found for both coefficients are of the same order of magnitude as those reported in the literature for similar systems. All the values for the internal diffusion coefficients of these pure components and their mixtures fit into a single correlation curve, the characteristic kinetic curve of the adsorbent.

  14. A Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C K; Pitz, W J; Curran, H J

    2005-11-14

    A detailed chemical kinetic modeling approach is used to examine the phenomenon of suppression of sooting in diesel engines by addition of oxygenated hydrocarbon species to the fuel. This suppression, which has been observed experimentally for a few years, is explained kinetically as a reduction in concentrations of soot precursors present in the hot products of a fuel-rich diesel ignition zone when oxygenates are included. Oxygenates decrease the overall equivalence ratio of the igniting mixture, producing higher ignition temperatures and more radical species to consume more soot precursor species, leading to lower soot production. The kinetic model is also used to show how different oxygenates, ester structures in particular, can have different soot-suppression efficiencies due to differences in molecular structure of the oxygenated species.

  15. A Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C K; Pitz, W J; Curran, H J

    2005-11-14

    A detailed chemical kinetic modeling approach is used to examine the phenomenon of suppression of sooting in diesel engines by addition of oxygenated hydrocarbon species to the fuel. This suppression, which has been observed experimentally for a few years, is explained kinetically as a reduction in concentrations of soot precursors present in the hot products of a fuel-rich diesel ignition zone when oxygenates are included. Oxygenates decrease the overall equivalence ratio of the igniting mixture, producing higher ignition temperatures and more radical species to consume more soot precursor species, leading to lower soot production. The kinetic model is also used to show how different oxygenates, ester structures in particular, can have different soot-suppression efficiencies due to differences in molecular structure of the oxygenated species.

  16. Recommended Liquid-Liquid Equilibrium Data. Hydrocarbons with Seawater Systems

    Science.gov (United States)

    Góral, Marian; Gierycz, Paweł; Oracz, Paweł; Shaw, David G.

    2011-12-01

    The solubilities of C5-C26 hydrocarbons in seawater, reviewed previously, were re-evaluated using a predictive model based on the Sechenov equation. It was found that, within the scope of investigated data, the Sechenov constant is proportional to a hydrocarbon-specific parameter representing the size of the cavity in water needed to accommodate the dissolved molecule of the hydrocarbon. The proportionality coefficient has one value for n-alkanes, cycloalkanes, and alkylbenzenes, whereas for higher aromatics (including those with fused rings), a second value of the coefficient is indicated. The proposed model provides a framework for comparison of the data for various systems and helps in the recognition of systematic error. Evaluation of experimental solubility data and analysis of error propagation is given.

  17. Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons.

    Science.gov (United States)

    Vandeputte, Aäron G; Sabbe, Maarten K; Reyniers, Marie-Françoise; Van Speybroeck, Veronique; Waroquier, Michel; Marin, Guy B

    2007-11-22

    Thermochemical and kinetic data were calculated at four cost-effective levels of theory for a set consisting of five hydrogen abstraction reactions between hydrocarbons for which experimental data are available. The selection of a reliable, yet cost-effective method to study this type of reactions for a broad range of applications was done on the basis of comparison with experimental data or with results obtained from computationally demanding high level of theory calculations. For this benchmark study two composite methods (CBS-QB3 and G3B3) and two density functional theory (DFT) methods, MPW1PW91/6-311G(2d,d,p) and BMK/6-311G(2d,d,p), were selected. All four methods succeeded well in describing the thermochemical properties of the five studied hydrogen abstraction reactions. High-level Weizmann-1 (W1) calculations indicated that CBS-QB3 succeeds in predicting the most accurate reaction barrier for the hydrogen abstraction of methane by methyl but tends to underestimate the reaction barriers for reactions where spin contamination is observed in the transition state. Experimental rate coefficients were most accurately predicted with CBS-QB3. Therefore, CBS-QB3 was selected to investigate the influence of both the 1D hindered internal rotor treatment about the forming bond (1D-HR) and tunneling on the rate coefficients for a set of 21 hydrogen abstraction reactions. Three zero curvature tunneling (ZCT) methods were evaluated (Wigner, Skodje & Truhlar, Eckart). As the computationally more demanding centrifugal dominant small curvature semiclassical (CD-SCS) tunneling method did not yield significantly better agreement with experiment compared to the ZCT methods, CD-SCS tunneling contributions were only assessed for the hydrogen abstractions by methyl from methane and ethane. The best agreement with experimental rate coefficients was found when Eckart tunneling and 1D-HR corrections were applied. A mean deviation of a factor 6 on the rate coefficients is found for

  18. An equation of state for property prediction of alcohol-hydrocarbon and water-hydrocarbon systems

    Energy Technology Data Exchange (ETDEWEB)

    Pires, Adolfo P. [Laboratory of Petroleum Engineering and Exploration, Universidade Estadual do Norte Fluminense-UENF, RJ Macae (Brazil); Mohamed, Rahoma S. [Process Engineering Laboratory, School of Chemical Engineering, Universidade Estadual de Campinas, Unicamp, Caixa Postal 6066, 13083-970 SP Campinas (Brazil); Ali Mansoori, G. [Department of Chemical Engineering, University of Illinois at Chicago, 810 S. Clinton Street, 60607-7000 Chicago, IL (United States)

    2001-12-29

    Equations of state have been widely used in the petroleum and chemical industries for thermodynamic property calculation. In the presence of polar substances that self-associate through hydrogen bonding (such as water or alcohol), equations of state are of very limited use. One way to account for the association is to consider the equation of state to be formed of two contributions: physical and chemical. In this work, we develop an equation of state consisting of two terms as proposed by Andreko [Fluid Phase Equilib. 65 (1991) 89], a chemical and a physical term, for correlation of thermodynamic properties of mixtures containing an associating species. This equation of state is used to correlate vapor pressure data for a number of associating molecules, such as alcohol and water, as well as bubble point pressure data for binary water-hydrocarbon and alcohol-hydrocarbon systems. The results obtained are in good agreement with the experimental data and requiring the use of only one adjustable parameter for each binary system.

  19. Biodegradation of hydrocarbon mixtures in surface waters at environmentally relevant levels - Effect of inoculum origin on kinetics and sequence of degradation

    DEFF Research Database (Denmark)

    Birch, Heidi; Hammershøj, Rikke Høst; Comber, Mike

    2017-01-01

    potentially impacting the observed biodegradation kinetics. In this study we investigated the effect of inoculum origin on the biodegradation kinetics of hydrocarbons for five inocula from surface waters varying in urbanization and thus expected pre-exposure to petroleum hydrocarbons. A new biodegradation......Biodegradation is a dominant removal process for many organic pollutants, and biodegradation tests serve as tools for assessing their environmental fate within regulatory risk assessment. In simulation tests, the inoculum is not standardized, varying in microbial quantity and quality, thereby...... in four of the five waters but lower in water from a rural lake. The sequence of degradation between the 9 hydrocarbons showed similar patterns in the five waters indicating the potential for using selected hydrocarbons for benchmarking between biodegradation tests. Degradation half-times were shorter...

  20. Evaluation of analytical methodology for hydrocarbons in high pressure air and nitrogen systems. [data aquisition

    Science.gov (United States)

    1977-01-01

    Information regarding the safety limits of hydrocarbons in liquid and gaseous oxygen, the steps taken for hydrocarbon removal from liquified gases, and the analysis of the contaminants was searched and the results are presented. The safety of hydrocarbons in gaseous systems was studied, and the latest hydrocarbon test equipment and methodology is reviewed. A detailed sampling and analysis plan is proposed to evaluate high pressure GN2 and LOX systems.

  1. Free-Form Kinetic Reciprocal System

    DEFF Research Database (Denmark)

    Parigi, Dario; Sassone, Mario

    2011-01-01

    Kinetic Reciprocal System (KRS) are innovative moveable structures based on the principle of reciprocity [1] with internal pin-slot constraints [2]. The analysis of KRS kinematic and static determinacy is developed through the construction of kinematic matrices, accordingly with [3...

  2. Apparatus for hydrocarbon extraction

    Science.gov (United States)

    Bohnert, George W.; Verhulst, Galen G.

    2013-03-19

    Systems and methods for hydrocarbon extraction from hydrocarbon-containing material. Such systems and methods relate to extracting hydrocarbon from hydrocarbon-containing material employing a non-aqueous extractant. Additionally, such systems and methods relate to recovering and reusing non-aqueous extractant employed for extracting hydrocarbon from hydrocarbon-containing material.

  3. Section i: Thermodynamic Properties of Hydrocarbon Radicals, Peroxy Hydrocarbon and Peroxy Chlorohydrocarbon Molecules and Radicals. Section II. Kinetics and Reaction Mechanisms For: (1) Chloroform Pyrolysis and Oxidation; (2) Benzene and Toluene Oxidation Under Atmospheric Conditions.

    Science.gov (United States)

    Lay, Tsan-Horng

    1995-01-01

    Alkyl radicals are important active intermediates in gas phase photochemistry and combustion reaction systems. With the exception of a limited number of the most elementary radicals, accurate thermodynamic properties of alkyl radicals are either not available or only rough estimations exist. An H atom Bond Increment approach is developed and a data base is derived, for accurately estimating thermodynamic properties (Delta H_{f }^circ298, S ^circ298 and Cp(T)) for generic classes of hydrocarbon radical species. Reactions of alkyl radicals with molecular oxygen are one of the major reaction paths for these radicals in atmospheric photochemistry, oxidation of hydrocarbon liquids and combustion process. Alkyl hydroperoxides are subsequently formed through the alkyl peroxy radicals reactions with varied chemical species present in the reaction system. Thermodynamic properties of the alkyl hydroperoxides and related radicals are therefore frequently required in gas phase modeling and kinetic studies on these systems. The thermodynamic properties of alkyl hydroperoxides, alkyl peroxy radicals and hydroperoxyl-1-ethyl radicals including the species with fluorine and chlorine substituents on the alpha-carbon are evaluated using molecular orbital calculations. Chloroform is used as a model chlorocarbon system with high Cl/H ratio to investigate thermal decomposition processes of chlorocarbons in oxidative and pyrolytic reaction environments. A detailed reaction mechanism is developed to describe the important features of products and reagent loss and is shown to predict the experimental data well. Reaction pathways and rate constants are developed for CCl _3, CCl_2 and rm C_2Cl_3 radical addition to O_2 and combination with O, OH HO_2 and ClO. The reversible addition reaction of OH radical with benzene to form the hydroxyl-2,4-cyclohexadienyl (benzene -OH) adduct and the subsequent reactions of this benzene -OH adduct with O_2 are important initial steps for the

  4. Chemical kinetic mechanism for the oxidation of paraffinic hydrocarbons needed for primary reference fuels

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C.K.; Pitz, W.J.

    1993-03-01

    A detailed chemical kinetic reaction mechanism is described which simulates the oxidation of the primary reference fuels n-heptane and iso-octane. The high temperature subset of these mechanisms is identified, and the extensions to deal with low temperature conditions are also explained. The algorithms used to assign reaction rates to elementary steps in the reaction mechanism are described, and the means of identifying the different chemical species and the relevant reactions are outlined. Finally, we show how interested kinetic modeling researchers can obtain copies of this reaction mechanism.

  5. Kinetics of Hydrocarbon formation in a-C:H film deposition plasmas

    Energy Technology Data Exchange (ETDEWEB)

    De la Cal, E.; Tabares, F.L.

    1993-07-01

    The formation of C{sub 2} and C{sub 3} hydrocarbons during the PACVD of a-C-H films from admixtures of methane with H{sub 2} and He has been investigated by mass espectrometry under several deposition condition. The time evolution of the observed species indicates that the formation mechanism of ethylene and acetylene are sensitive to the conditions of the wall during the growing of the film. Acetylene are sensitive to the conditions of the wall during the growing of the carburized metal. (Author)

  6. Kinetics of Hydrocarbon formation in a- C:H Film deposition plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Cal, E. de la; Tabares, F. L.

    1993-07-01

    The formation of C2 and Cp hydrocarbons during the PACVD of a-C:H films from admixtures of methane with H2 and He has been investigated by mass spectrometry under several deposition condition. The time evolution of the observed species indicates that the formation mechanisms of ethylene and acetylene are sensitive to the conditions of the wall during the growing of the film. Acetylene are sensitive to the conditions of the wall during the growing of the film. Acetylene formation was found to be directly related to the formation of the film on top of the carburized metal. (Author) 12 refs.

  7. Significance of Microbiology in Porous Hydrocarbon Related Systems

    KAUST Repository

    Augsburger, Nicolas

    2017-07-01

    This thesis explores bio-mediated processes in geotechnical and petroleum engineering. Worldwide energy consumption is rapidly increasing as the world population and per-capita consumption rises. The US Energy Information Agency (EIA) predicts that hydrocarbons will remain the primary energy source to satisfy the surging energy demands in the near future. The three topics described in detail in this document aim to link microbiology with geotechnical engineering and the petroleum industry. Microorganisms have the potential to exploit residual hydrocarbons in depleted reservoirs in a technique known as microbial enhanced oil recovery, MEOR. The potential of biosurfactants was analyzed in detail with a literature review. Biosurfactant production is the most accepted MEOR technique, and has been successfully implemented in over 700 field cases. Temperature is the main limiting factor for these techniques. The dissolution of carbonates by microorganisms was investigated experimentally. We designed a simple, economical, and robust procedure to monitor diffusion through porous media. This technique determined the diffusion coefficient of H+ in 1.5% agar, 1.122 x 10-5 cm2 sec-1, by using bromothymol blue as a pH indicator and image processing. This robust technique allows for manipulation of the composition of the agar to identify the effect of specific compounds on diffusion. The Red Sea consists of multiple seeps; the nearby sediments are telltales of deeper hydrocarbon systems. Microbial communities associated with the sediments function as in-situ sensors that provide information about the presence of carbon sources, metabolites, and the remediation potential. Sediments seeps in the Red Sea revealed different levels of bioactivity. The more active seeps, from the southern site in the Red Sea, indicated larger pore sizes, higher levels of carbon, and bioactivity with both bacteria and archaeal species present.

  8. Noble gas and hydrocarbon tracers in multiphase unconventional hydrocarbon systems: Toward integrated advanced reservoir simulators

    Science.gov (United States)

    Darrah, T.; Moortgat, J.; Poreda, R. J.; Muehlenbachs, K.; Whyte, C. J.

    2015-12-01

    Although hydrocarbon production from unconventional energy resources has increased dramatically in the last decade, total unconventional oil and gas recovery from black shales is still less than 25% and 9% of the totals in place, respectively. Further, the majority of increased hydrocarbon production results from increasing the lengths of laterals, the number of hydraulic fracturing stages, and the volume of consumptive water usage. These strategies all reduce the economic efficiency of hydrocarbon extraction. The poor recovery statistics result from an insufficient understanding of some of the key physical processes in complex, organic-rich, low porosity formations (e.g., phase behavior, fluid-rock interactions, and flow mechanisms at nano-scale confinement and the role of natural fractures and faults as conduits for flow). Noble gases and other hydrocarbon tracers are capably of recording subsurface fluid-rock interactions on a variety of geological scales (micro-, meso-, to macro-scale) and provide analogs for the movement of hydrocarbons in the subsurface. As such geochemical data enrich the input for the numerical modeling of multi-phase (e.g., oil, gas, and brine) fluid flow in highly heterogeneous, low permeability formations Herein we will present a combination of noble gas (He, Ne, Ar, Kr, and Xe abundances and isotope ratios) and molecular and isotopic hydrocarbon data from a geographically and geologically diverse set of unconventional hydrocarbon reservoirs in North America. Specifically, we will include data from the Marcellus, Utica, Barnett, Eagle Ford, formations and the Illinois basin. Our presentation will include geochemical and geological interpretation and our perspective on the first steps toward building an advanced reservoir simulator for tracer transport in multicomponent multiphase compositional flow (presented separately, in Moortgat et al., 2015).

  9. Hydrocarbon emissions from lean-burn natural gas engines. Kinetic modelling and visualization

    Energy Technology Data Exchange (ETDEWEB)

    Broe Bendtsen, A.

    1999-07-01

    Motivated by emissions of unburned fuel from natural gas engines, a detailed chemical kinetic model describing NO{sub x} sensitized oxidation of methane was developed. New methods for visualization of such complex models have been developed, based on chemometrics and explorative data analysis. They may find application in combustion chemistry and in atmospheric chemistry, where detailed kinetic models are widely used. The motivation of the project was the discovery of significant emissions of unburned fuel from natural gas engines. The thesis contains a brief summary of emission levels and the sources of these emissions. Results from experiments by the Danish Gas Technology Centre on a pilot scale engine showed that oxidation of methane may occur in an extended exhaust manifold. Based on these results experiments were initiated to obtain detailed knowledge of the governing oxidation chemistry in the exhaust manifold. A series of laboratory experiments showed that at a residence time of 200 ms the threshold temperature for oxidation of methane was lowered by 200 {kappa} from 1100 {kappa} to 900 {kappa} in the presence of NO or NO{sub 2}. Experiments with a residence time of 140 ms showed that the sensitizing effect of NO was related to a longer lag time, compared to effect of NO{sub 2}. The major product of oxidation from 900 {kappa} to 1100 {kappa} was CO. Published detailed chemical kinetic models were not able to describe these phenomena. It was attempted to modify existing kinetic models to describe this sensitization by estimation of reaction rates. A literature survey of various method for estimation of reaction rates is given, and one methods for estimation of reaction rates using Partial Least Squares regression is demonstrated, but only with moderate success. To obtain a better kinetic model, a conventional approach to the refinement of the kinetic model was assisted by visualization methods and explorative data analysis. Through this approach an existing

  10. Spectral moments of polycyclic aromatic hydrocarbons. Solution of a kinetic problem.

    Science.gov (United States)

    Marković, Svetlana; Marković, Zoran; Engelbrecht, Johan P; McCrindle, Robert I

    2002-01-01

    The relationship between the rate of supercritical fluid extraction of polycyclic aromatic hydrocarbons (PAHs) from coal-tar pitch and some topological invariants are examined. The aim is to explain the appearance of a minimum value on the activation energy/molar mass curve of the PAHs. Rate constants are approximated using spectral moment expansion. It is shown that the size of the PAHs determines more than 95% of the extraction rate. Activation energy for the extraction of the PAHs was found to increase with increasing molar mass. The appearance of a minimum value on the activation energy/molar mass curve is the consequence of experimental difficulties resulting from the tendency of lower members of the PAHs to sublime.

  11. A kinetically blocked 1,14:11,12-dibenzopentacene: A persistent triplet diradical of a non-Kekulé polycyclic benzenoid hydrocarbon

    KAUST Repository

    Li, Yuan

    2014-01-01

    The synthesis of high-spin polycyclic hydrocarbons is very challenging due to their extremely high reactivity. Herein, we report the synthesis and characterization of a kinetically blocked 1,14:11,12-dibenzopentacene, DP-Mes, which represents a rare persistent triplet diradical of a non-Kekulé polycyclic benzenoid hydrocarbon. In contrast to its structural isomer 1,14:7,8-dibenzopentacene (heptazethrene) with a singlet biradical ground state, DP-Mes is a triplet diradical as confirmed by ESR and ESTN measurements and density functional theory calculations. DP-Mes also displays intermolecular antiferromagnetic spin interactions in solution at low temperature. © 2014 the Partner Organisations.

  12. In-Situ Heating Decrease Kinetics of Aliphatic Hydrocarbons in Tagish Lake Meteorite by Micro-FTIR

    Science.gov (United States)

    Kebukawa, Y.; Nakashima, S.; Zolensky, M. E.

    2005-01-01

    Carbonaceous chondrites are known to contain up to 3wt.% C, the major part of which corresponds to a macromolecular organic fraction. Chondritic organic matter is based on small aromatic units, cross-linked by short aliphatic chains rather than large clusters of polyaromatic structures. Two main characteristic features of those organics measured by FTIR are: (1) an equivalent intensity of the asymmetric stretching mode absorptions for CH3 (2960/cm) and CH2 (2920/cm) and (2) a lack of aromatic CH-stretching mode (3040/cm). Tagish Lake is a new type of water- and carbon-rich type 2 carbonaceous chondrite. Its total carbon content is approx. 5 wt%, of which the organic carbon content reaches approx. 1.3 wt%. Tagish Lake may have never experienced temperatures higher than 120 C after formation of organics based on the disappearance of infrared (IR) organic peaks in step heating experiments. Here we report in-situ kinetic heating experiments of organics in Tagish Lake by micro-FTIR to characterize the nature of aliphatic hydrocarbons and their thermal stabilities.

  13. Enhanced reactivity of hydroxylated polycyclic aromatic hydrocarbons to birnessite in soil: reaction kinetics and nonextractable residue formation.

    Science.gov (United States)

    Jung, Jae-Woong; Lee, Seunghwan; Ryu, Hyerim; Nam, Kyoungphile; Kang, Ki-Hoon

    2008-05-01

    Phenanthrene and pyrene were not transformed by birnessite (delta-MnO2) in the presence of phenol. The phenoxy radicals generated from phenol by birnessite did not act as a mediator for polycyclic aromatic hydrocarbon radical reaction under the studied conditions. In contrast, 9-hydroxyphenanthrene and 1-hydroxypyrene were remarkably sensitive to birnessite. The disappearance patterns of the test compounds both in the aqueous phase and soil followed first-order kinetics, with a linear relationship found between the rate constants and the surface area of birnessite. Moreover, the data indicated that the reaction was faster in the presence of soil than in the aqueous phase probably because of the presence of hydroxyl groups in soil organic matter. Sequential solvent extraction was not successful in the recovery of 9-hydroxyphenanthrene from the birnessite-treated soil samples, and capillary electrophoresis data suggest the formation of nonextractable residues of the compound in soil. In addition, the acute toxicity determined by Microtox declined approximately 8.3 times in the soil samples treated with birnessite compared to untreated samples, demonstrating that the toxic compound was no longer present as its parent form.

  14. Probability representation of kinetic equation for open quantum system

    CERN Document Server

    Man'ko, V I; Shchukin, E V

    2003-01-01

    The tomographic probability distribution is used to decribe the kinetic equations for open quantum systems. Damped oscillator is studied. Purity parameter evolution for different damping regime is considered.

  15. High Pressure Preignition Chemistry of Hydrocarbons and Hydrocarbon Mixtures

    Science.gov (United States)

    2007-11-02

    and hydrocarbon blends in our various combustion systems, with emphasis on the effects of elevated pressure using our pressurized flow reactor ( PFR ...facility. Detailed experimental data were generated from the PFR for use in associated kinetic modeling work. We continued to develop and extend both

  16. Method and system for capturing hydrocarbons from a leaking oilwell at a predetermined seabed location

    NARCIS (Netherlands)

    Van Nauta Lemke, A.H.A.; Willemse, C.A.

    2013-01-01

    Method and system for capturing hydrocarbons from a leaking oilwell at a predetermined seabed location, in which the steps are applied of: a. deploying a dome near the predetermined seabed location; b. moving the dome to the predetermined seabed location; c. capturing the hydrocarbons from the leaki

  17. Systems and processes for conversion of ethylene feedstocks to hydrocarbon fuels

    Energy Technology Data Exchange (ETDEWEB)

    Lilga, Michael A.; Hallen, Richard T.; Albrecht, Karl O.; Cooper, Alan R.; Frye, John G.; Ramasamy, Karthikeyan Kallupalayam

    2017-05-30

    Systems, processes, and catalysts are disclosed for obtaining fuel and fuel blends containing selected ratios of open-chain and closed-chain fuel-range hydrocarbons suitable for production of alternate fuels including gasolines, jet fuels, and diesel fuels. Fuel-range hydrocarbons may be derived from ethylene-containing feedstocks and ethanol-containing feedstocks.

  18. Global investigation of potential energy surfaces for the pyrolysis of C(1)-C(3) hydrocarbons: toward the development of detailed kinetic models from first principles.

    Science.gov (United States)

    Ryazantsev, Mikhail N; Jamal, Adeel; Maeda, Satoshi; Morokuma, Keiji

    2015-11-07

    Detailed kinetic models (DKMs) are the most fundamental "bottom-up" approaches to computational investigation of the pyrolysis and oxidation of fuels. The weakest points of existing DKMs are incomplete information about the reaction types that can be involved in the potential energy surfaces (PESs) in pyrolysis and oxidation processes. Also, the computational thermodynamic parameters available in the literature vary widely with the level of theory employed. More sophisticated models require improvement both in our knowledge of the type of the reactions involved and the consistency of thermodynamic and kinetic parameters. In this paper, we aim to address these issues by developing ab initio models that can be used to describe early stages of pyrolysis of C1-C3 hydrocarbons. We applied a recently developed global reaction route mapping (GRRM) strategy to systematically investigate the PES of the pyrolysis of C1-C3 hydrocarbons at a consistent level of theory. The reactions are classified into 14 reaction types. The critical points on the PES for all reactions in the network are calculated at the highly accurate UCCSD(T)-F12b/cc-pVTZ//UM06-2X/cc-pVTZ level of theory. The data reported in this paper can be used for first principle calculations of kinetic constants and for a subsequent study on modeling the evolution of the species from the reaction network of the pyrolysis and oxidation of C1-C3 hydrocarbons.

  19. Role of desorption kinetics in the rhamnolipid-enhanced biodegradation of polycyclic aromatic hydrocarbons.

    Science.gov (United States)

    Congiu, Eleonora; Ortega-Calvo, José-Julio

    2014-09-16

    The main aim of this study was to investigate the effect of a rhamnolipid biosurfactant on biodegradation of (14)C-labeled phenanthrene and pyrene under desorption-limiting conditions. The rhamnolipid caused a significant solubilization and enhanced biodegradation of PAHs sorbed to soils. The enhancement was, however, negatively influenced by experimental conditions that caused an enrichment of slow desorption fractions. These conditions included aging, a higher organic matter content in soil, and previous extraction with Tenax to remove the labile-desorbing chemical. The decline in bioavailability caused by aging on sorbed (14)C-pyrene was partially reversed by rhamnolipids, which enhanced mineralization of the aged compound, although not so efficiently like with the unaged chemical. This loss in biosurfactant efficiency in promoting biodegradation can be explained by intra-aggregate diffusion of the pollutant during aging. We suggest that rhamnolipid can enhance biodegradation of soil-sorbed PAHs by micellar solubilization, which increase the cell exposure to the chemicals in the aqueous phase, and partitioning into soil organic matter, thus enhancing the kinetics of slow desorption. Our study show that rhamnolipid can constitute a valid alternative to chemical surfactants in promoting the biodegradation of slow desorption PAHs, which constitutes a major bottleneck in bioremediation.

  20. Stochastic chemical kinetics theory and (mostly) systems biological applications

    CERN Document Server

    Érdi, Péter; Lente, Gabor

    2014-01-01

    This volume reviews the theory and simulation methods of stochastic kinetics by integrating historical and recent perspectives, presents applications, mostly in the context of systems biology and also in combustion theory. In recent years, due to the development in experimental techniques, such as optical imaging, single cell analysis, and fluorescence spectroscopy, biochemical kinetic data inside single living cells have increasingly been available. The emergence of systems biology brought renaissance in the application of stochastic kinetic methods.

  1. Kinetic energy recovery systems in motor vehicles

    Science.gov (United States)

    Śliwiński, C.

    2016-09-01

    The article draws attention to the increasing environmental pollution caused by the development of vehicle transport and motorization. Different types of design solutions used in vehicles for the reduction of fuel consumption, and thereby emission of toxic gasses into the atmosphere, were specified. Historical design solutions concerning energy recovery devices in mechanical vehicles which used flywheels to accumulate kinetic energy were shown. Developmental tendencies in the area of vehicle manufacturing in the form of hybrid electric and electric devices were discussed. Furthermore, designs of energy recovery devices with electrical energy storage from the vehicle braking and shock absorbing systems were presented. A mechanical energy storing device using a flywheel operating under vacuum was presented, as were advantages and disadvantages of both systems, the limitations they impose on individual constructions and safety issues. The paper also discusses a design concept of an energy recovery device in mechanical vehicles which uses torsion springs as the main components of energy accumulation during braking. The desirability of a cooperation of both the mechanical- and electrical energy recovery devices was indicated.

  2. Kinetic modelling of krypton fluoride laser systems

    Energy Technology Data Exchange (ETDEWEB)

    Jancaitis, K.S.

    1983-11-01

    A kinetic model has been developed for the KrF* rare gas halide laser system, specifically for electron-beam pumped mixtures of krypton, fluorine, and either helium or argon. The excitation produced in the laser gas by the e-beam was calculated numerically using an algorithm checked by comparing the predicted ionization yields in the pure rare gases with their experimental values. The excitation of the laser media by multi-kilovolt x-rays was also modeled and shown to be similar to that produced by high energy electrons. A system of equations describing the transfer of the initial gas excitation into the laser upper level was assembled using reaction rate constants from both experiment and theory. A one-dimensional treatment of the interaction of the laser radiation with the gas was formulated which considered spontaneous and stimulated emission and absorption. The predictions of this model were in good agreement with the fluorescence signals and gain and absorption measured experimentally.

  3. The Einstein-Vlasov System/Kinetic Theory

    Directory of Open Access Journals (Sweden)

    Håkan Andréasson

    2011-05-01

    Full Text Available The main purpose of this article is to provide a guide to theorems on global properties of solutions to the Einstein-Vlasov system. This system couples Einstein’s equations to a kinetic matter model. Kinetic theory has been an important field of research during several decades in which the main focus has been on non-relativistic and special relativistic physics, i.e., to model the dynamics of neutral gases, plasmas, and Newtonian self-gravitating systems. In 1990, Rendall and Rein initiated a mathematical study of the Einstein-Vlasov system. Since then many theorems on global properties of solutions to this system have been established. This paper gives introductions to kinetic theory in non-curved spacetimes and then the Einstein–Vlasov system is introduced. We believe that a good understanding of kinetic theory in non-curved spacetimes is fundamental to a good comprehension of kinetic theory in general relativity.

  4. Late production of hydrocarbon gases in sedimentary basins: kinetic and isotopic study; Genese tardive des gaz hydrocarbures dans les bassins sedimentaires: etude cinetique et isotopique

    Energy Technology Data Exchange (ETDEWEB)

    Lorant, F.

    1999-06-23

    The thermal decomposition of sedimentary organic matter, or kerogen, within the metagenesis zone (T > 170 deg. C) leads to the formation of large amounts of late gas, mainly composed by methane. The work reported in this dissertation aims at understanding and quantifying the mechanisms of late methane generation and isotopic fractionation. With this purpose, natural samples of Type II and Type III mature kerogens (Ro > 1.3%, H/C < 0.65), were artificially heated in both open (T = 350 to 900 deg. C at 25 deg. C/min) and closed (T = 375 to 550 deg. C with t = 1 to 216 h) systems. For each experiment, mass and atomic (C, H, O) balances were obtained by recovering, fractionating and quantifying the entire pyrolysis effluents. Moreover, the isotopic compositions ({sup 13}C/{sup 12}C ratios) of methane and insoluble residue produced in closed system were measured. These experimental simulations have shown that the amounts of methane generated in an open-pyrolysis system (9 to 40 mg/gC) are systematically inferior to that observed in a closed-pyrolysis system (44 to 68 mg/gC), even after correction of the possible C{sub 2}-C{sub 5} and C{sub 6+} hydrocarbons secondary cracking. This shift, which is larger for Type II kerogens compared to coals and Type II-S kerogens, seems to be correlated with the pyrite content of the samples. Based on the closed-pyrolysis system data, a kinetic scheme, suitable for both Type II and Type III kerogens, was established. It includes three consecutive reactions, whose apparent kinetic parameters do not allow accounting for the corresponding rate constants observed in open system: E{sub 1} = 64.7 kcal/mol and A{sub 1} = 2.58 x 10{sup 15} s{sup -1}, E{sub 2} = 52.8 kcal/mol and A{sub 2} = 5.50 x 10{sup 10} s{sup -1}, E{sub 3} = 55-58 kcal/mol and A{sub 3} = 7.52 x 10{sup 9} s{sup -1}. By extrapolation to geological setting, it was thus predicted that kerogens might generate about 15 mg/gC of late methane between 170 and 200 deg. C. In order

  5. The logic of kinetic regulation in the thioredoxin system

    Directory of Open Access Journals (Sweden)

    Hofmeyr Jan-Hendrik S

    2011-01-01

    Full Text Available Abstract Background The thioredoxin system consisting of NADP(H, thioredoxin reductase and thioredoxin provides reducing equivalents to a large and diverse array of cellular processes. Despite a great deal of information on the kinetics of individual thioredoxin-dependent reactions, the kinetic regulation of this system as an integrated whole is not known. We address this by using kinetic modeling to identify and describe kinetic behavioral motifs found within the system. Results Analysis of a realistic computational model of the Escherichia coli thioredoxin system revealed several modes of kinetic regulation in the system. In keeping with published findings, the model showed that thioredoxin-dependent reactions were adaptable (i.e. changes to the thioredoxin system affected the kinetic profiles of these reactions. Further and in contrast to other systems-level descriptions, analysis of the model showed that apparently unrelated thioredoxin oxidation reactions can affect each other via their combined effects on the thioredoxin redox cycle. However, the scale of these effects depended on the kinetics of the individual thioredoxin oxidation reactions with some reactions more sensitive to changes in the thioredoxin cycle and others, such as the Tpx-dependent reduction of hydrogen peroxide, less sensitive to these changes. The coupling of the thioredoxin and Tpx redox cycles also allowed for ultrasensitive changes in the thioredoxin concentration in response to changes in the thioredoxin reductase concentration. We were able to describe the kinetic mechanisms underlying these behaviors precisely with analytical solutions and core models. Conclusions Using kinetic modeling we have revealed the logic that underlies the functional organization and kinetic behavior of the thioredoxin system. The thioredoxin redox cycle and associated reactions allows for a system that is adaptable, interconnected and able to display differential sensitivities to changes

  6. Optimization of a Hydrocarbon Bioremediation System at Laboratory Scale

    Directory of Open Access Journals (Sweden)

    Acuña A.J.

    2012-01-01

    Full Text Available The aim of this study was to optimize the parameters of moisture, temperature and ratio of nutrients to estimate the possibility of applying the technique of bioremediation in a soil contaminated with hydrocarbons. For this, an initial characterization of contaminated soil was made according to their physical and chemical characteristics and the number of heterotrophic and hydrocarbon degraders bacteria. Also the contaminant concentration by gravimetric method and by gas chromatography was studied. To optimize moisture and temperature, microcosms with moisture of 3%, 10%, 15% and 20% and temperatures of 5°C, 15°C, 28°C and 37°C were used. The monitoring of the mineralization of hydrocarbons was performed by measuring the CO2 produced. To optimize the ratio of nutrients, different microcosms were designed and were monitored by oxygen consumption and by determination of hydrocarbons by gas chromatography. The C:N:P relationships studied were 100:20:2, 100:10:1, 100:5:0,5 and 100:1:0,1. The results indicate that the mineralization of hydrocarbons was optimal for moisture of 10% to 20% and temperatures of 25°C to 37°C with CO2 production values of 3000-4500 mgCO2 kg-1. The optimal C:N:P ratio was 100:1:0,1 in which the highest oxygen consumption was and the elimination of 83% of total hydrocarbons determined by gas chromatography with 78% and 89% of n-alkanes and polyaromatic hydrocarbons elimination, respectively.

  7. A drive system for the Pirouette kinetic energy storage system

    Energy Technology Data Exchange (ETDEWEB)

    Proud, N.J.; Kelsall, D.R. [International Energy Systems Ltd., Wigan (United Kingdom); Alexander, T.M. [Heenan Drives Ltd., Worcester (United Kingdom)

    1996-12-31

    Pirouette is a heavy cylindrical flywheel of wound carbon-fibre composite rotated at high speeds to store kinetic energy. To transfer energy in and out of the flywheel requires an integrated motor/generator coupled to suitable power electronics. This paper looks at the aspects of the design for a drive system that can operate the machine with the desired performance characteristics over its defined working range. (author)

  8. Validation and Application of the ReaxFF Reactive Force Field to Hydrocarbon Oxidation Kinetics

    Science.gov (United States)

    2016-06-23

    production  and  system  temperature  indicating  no  effect  of  low  temperature   chemistry ...Shenoy,  V.  B.   Nature   Chemistry  2010,  2,  581.     (8)   Salmon,  E.;  van  Duin,  A.  C.  T.;  Lorant,  F...PENNSYLVANIA STATE UNIVERSITY Final Report 06/23/2016 DISTRIBUTION A: Distribution approved for public release. AF Office Of Scientific Research

  9. GREEN CATALYZED OXIDATION OF HYDROCARBONS IN ALTERNATIVE SOLVENT SYSTEMS GENERATED BY PARIS II

    Science.gov (United States)

    Green Catalyzed Oxidation of Hydrocarbons in Alternative Solvent Systems Generated by PARIS IIMichael A. Gonzalez*, Thomas M. Becker, and Paul F. Harten; Sustainable Technology Division, Office of Research and Development; United States Environmental Protection Agency, 26...

  10. Formation Dynamics and Quantitative Prediction of Hydrocarbons of the Superpressure System in the Dongying Sag

    Institute of Scientific and Technical Information of China (English)

    SUI Fenggui; HAO Xuefeng; LIU Qing; ZHUO Qingong; ZHANG Shouchun

    2008-01-01

    Based on the theory of formation dynamics of oil/gas pools, the Dongying sag can be divided into three dynamic systems regarding the accumulation of oil and gas: the superpressure closed system,the semi-closed system and the normal pressure open system. Based on the analysis of genesis of superpressure in the superpressure closed system and the rule of hydrocarbon expulsion,it is found that hydrocarbon generation is related to superpressure, which is the main driving factor of hydrocarbon migration. Micro fractures formed by superpressure are the main channels for hydrocarbon migration. There are three dynamic patterns for hydrocarbon expulsion: free water drainage, hydrocarbon accumulation and drainage through micro fissures. In the superpressure closed system, the oil-driving-water process and oil/gas accumulation were completed in lithologic traps by way of such two dynamic patterns as episodic evolution of superpressure systems and episodic pressure release of faults. The oil-bearing capacity of lithologic traps is intimately related to reservoir-forming dynamic force. Quantitative evaluation of dynamic conditions for pool formation can effectively predict the oil-bearing capability of traps.

  11. Computer prediction system on solid/solid reaction kinetics

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A computer software system of kinetic predication of solid/solid reaction, KinPreSSR, was developed using Visual C++ and FoxPro. It includes two main modules, REACTION and DIFFUSION. KinPreSSR deals with the kinetics on the diffusion in solids as well as solid/solid reactions. The REACTION module in KinPreSSR was mainly described, which has organized the commonly recognized kinetic models, parameters, and employed both numerical and graphical methods for data analyses. The proper combination between the kinetic contents and the analytical methods enables users to use KinPreSSR for the evaluation and prediction of solid/solid reactions interested. As an example to show some of functions of KinPreSSR, the kinetics analysis for the reaction between SrCO3 and TiO2 powders to form SrTiO3 with a series of kinetic data from isothermal measurements was demonstrated.

  12. Discovery of abundant, accessible hydrocarbons nearly everywhere in the solar system

    Energy Technology Data Exchange (ETDEWEB)

    Zuppero, A.

    1996-05-01

    analysis of the data gathered during the Comet Halley encounter during 1987 resulted in a body of literature asserting that all comets contain substantial percentages of hydrocarbon solids. These solids appear to have a strong similarity to petrochemicals. Arguments are made that the amount of hydrocarbon material in the accessible comets of the inner Solar system can substantially exceed the known reserves of hydrocarbons on Earth. An example is given of at least one conceptually simple method to use comet material as feedstock for space transportation schemes that can move masses through the solar system comparable to the mass carried by oil supertankers. The presentation concludes we need to send prospecting and assay probes to a sampling of the accessible comets to determine the amount of hydrocarbons and the form and location of materials needed for space transportation systems.

  13. Accelerated Molecular Dynamics Simulations of Reactive Hydrocarbon Systems

    Energy Technology Data Exchange (ETDEWEB)

    Stuart, Steven J.

    2014-02-25

    The research activities in this project consisted of four different sub-projects. Three different accelerated dynamics techniques (parallel replica dynamics, hyperdynamics, and temperature-accelerated dynamics) were applied to the modeling of pyrolysis of hydrocarbons. In addition, parallel replica dynamics was applied to modeling of polymerization.

  14. Seasonal distribution of aliphatic hydrocarbons in the Vaza Barris Estuarine System, Sergipe, Brazil.

    Science.gov (United States)

    Barbosa, José Carlos S; Santos, Lukas G G V; Sant'Anna, Mércia V S; Souza, Michel R R; Damasceno, Flaviana C; Alexandre, Marcelo R

    2016-03-15

    The seasonal assessment of anthropogenic activities in the Vaza Barris estuarine river system, located in the Sergipe state, northeastern Brazil, was performed using the aliphatic hydrocarbon distribution. The aliphatic hydrocarbon and isoprenoid (Pristane and Phytane) concentrations ranged between 0.19 μg g(-1) and 8.5 μg g(-1) of dry weight. Data were analyzed using Kruskal-Wallis test, with significance level set at p n-alkanes/n-C16, Low Molecular Weight/High Molecular Weight ratio (LMW/HMW) and Terrigenous to Aquatic Ratio (TAR) suggested biogenic input of aliphatic hydrocarbons for most samples, with significant contribution of higher plants.

  15. Investigating the chemical mechanisms of the functionalization and fragmentation of hydrocarbons in the heterogeneous oxidation by OH using a stochastic kinetics model

    Science.gov (United States)

    Wiegel, A. A.; Wilson, K. R.; Hinsberg, B.; Houle, F. A.

    2014-12-01

    While the heterogeneous oxidation of atmospheric organic aerosols influences their effects on climate, air quality, and visibility, a more detailed understanding of the chemical mechanisms in heterogeneous oxidation is crucial for improving models of their chemical evolution in the atmosphere. Previous experimental work in our lab has shown two general reaction pathways for organic aerosol upon oxidation: functionalization, which adds additional oxygen functional groups to the carbon skeleton, and fragmentation, which leads to C-C bond scission and lower molecular weight oxidized products. Furthermore, these pathways were also found to be dependent on molecular structure, with more branched or oxidized hydrocarbons undergoing more fragmentation than less branched or oxidized hydrocarbons. However, while the mechanisms of hydrocarbon oxidation have been studied extensively in the gas phase, to what extent the gas phase mechanisms of hydrocarbon oxidation can be reliably applied to heterogeneous or bulk oxidation in aerosol remains unclear. To investigate the role of the condensed phase and molecular structure in the mechanism of heterogeneous organic aerosol oxidation, stochastic kinetics models are developed and compared to measurements of the products in the oxidation of hydrocarbons. Within the aerosol bulk, condensed phase rate coefficients and product branching ratios for peroxy reactions lead to different product distributions than those expected from gas phase peroxy reactions due to the presence of the liquid radical cage at the reaction site. As a result, tertiary alcohols and ketones were found to be the predominate products in the oxidation of squalane as observed in experiments. As the aerosol becomes further oxidized, β-scission of alkoxy radicals with neighboring functional groups is the primary fragmentation pathway leading to lower volatility products. In conjunction with this fragmentation mechanism, elimination of CO2 from acyloxy radicals was

  16. Potential and kinetic shaping for control of underactuated mechanical systems

    OpenAIRE

    Bloch, Anthony M.; Leonard, Naomi Ehrich; Chang, Dong Eui; Marsden, Jerrold E.

    2000-01-01

    This paper combines techniques of potential shaping with those of kinetic shaping to produce some new methods for stabilization of mechanical control systems. As with each of the techniques themselves, our method employs energy methods and the LaSalle invariance principle. We give explicit criteria for asymptotic stabilization of equilibria of mechanical systems which, in the absence of controls, have a kinetic energy function that is invariant under an Abelian group.

  17. RRKM and master equation kinetic analysis of parallel addition reactions of isomeric radical intermediates in hydrocarbon flames

    Science.gov (United States)

    Winter, Pierre M.; Rheaume, Michael; Cooksy, Andrew L.

    2017-08-01

    We have calculated the temperature-dependent rate coefficients of the addition reactions of butadien-2-yl (C4H5) and acroylyl (C3H3O) radicals with ethene (C2H4), carbon monoxide (CO), formaldehyde (H2CO), hydrogen cyanide (HCN), and ketene (H2CCO), in order to explore the balance between kinetic and thermodynamic control in these combustion-related reactions. For the C4H5 radical, the 1,3-diene form of the addition products is more stable than the 1,2-diene, but the 1,2-diene form of the radical intermediate is stabilized by an allylic delocalization, which may influence the relative activation energies. For the reactions combining C3H3O with C2H4, CO, and HCN, the opposite is true: the 1,2-enone form of the addition products is more stable than the 1,3-enone, whereas the 1,3-enone is the slightly more stable radical species. Optimized geometries and vibrational modes were computed with the QCISD/aug-cc-pVDZ level and basis, followed by single-point CCSD(T)-F12a/cc-pVDZ-F12 energy calculations. Our findings indicate that the kinetics in all cases favor reaction along the 1,3 pathway for both the C4H5 and C3H3O systems. The Rice-Ramsperger-Kassel-Marcus (RRKM) microcanonical rate coefficients and subsequent solution of the chemical master equation were used to predict the time-evolution of our system under conditions from 500 K to 2000 K and from 10-5 bar to 10 bars. Despite the 1,3 reaction pathway being more favorable for the C4H5 system, our results predict branching ratios of the 1,2 to 1,3 product as high as 0.48 at 1 bar. Similar results hold for the acroylyl system under these combustion conditions, suggesting that under kinetic control the branching of these reactions may be much more significant than the thermodynamics would suggest. This effect may be partly attributed to the low energy difference between 1,2 and 1,3 forms of the radical intermediate. No substantial pressure-dependence is found for the overall forward reaction rates until pressures

  18. Kinetics of dimethoate biodegradation in bacterial system

    OpenAIRE

    Manisha DebMandal; Shyamapada Mandal; Nishith Kumar Pal

    2011-01-01

    The present study is an investigation on the kinetics of dimethoate biodegradation and an estimation of residual dimethoate in bacterial culture by spectrophotometry. The methylene chloride extract of the culture medium was used for determination of dimethoate through its reaction with 1 chloro-2, 4 dinitrobenzene to produce methylamine whose absorbance at 505 nm gave an estimation of dimethoate content. The dimethoate standard curve follows Beer’s law at 505 nm with a slope of 0.0129 absorba...

  19. [The kinetic theory of the aging of living systems].

    Science.gov (United States)

    Viktorov, A A; Kholodnov, V A

    2013-01-01

    Kinetic theory of aging of living systems is proposed. Theory is based on the concept of continuous adaptation of biological system (BS) from its birth to changing conditions of environment (ENV). Adaptation rate as rate of risk of destructions accumulation in BS is studied as competition between two simultaneous processes: BS destruction and recombination of damages defined by kinetics of autocatalytic chemical reactions. Kinetic theory assumes critical phenomenon: failure of adaptation when intensity of ENV impact becomes higher some critical level. Choice of parameters of kinetic mathematical model and accounting dependence of ENV impact intensity on time allows describing the following results observed in medical practice: child mortality, depletion of adaptive reserves, slowing the rate of aging of long-living persons, damped harmonic oscillations of biological response at pulse toxic intervention and to estimate risks of disease and death.

  20. Paleozoic Composite Petroleum System of North Africa:Hydrocarbon Distribution and Main Controlling Factors

    Institute of Scientific and Technical Information of China (English)

    Bai Guoping; Zheng Lei

    2007-01-01

    North Africa,which is one of the main oil and gas producing regions in the world,is best known for its sub-salt Paleozoic-Triassic reservoirs and Paleozoic source rocks. Hydrocarbon abundance varies greatly from one structural domain to another areally and from one stratigraphic interval to another vertically. Analyses of the essential elements and geological processes of the Paleozoic petroleum system indicate that the distribution of the Lower Silurian shale source rocks,the development of a thick Mesozoic overburden,the presence of the Upper Triassic-Lower Jurassic evaporite seal are the most important factors governing the distribution of the Paleozoic-sourced hydrocarbons in North Africa. The Mesozoic sequence plays a critical role for hydrocarbons to accumulate by enabling the maturation of the Paleozoic source rocks during the Mesozoic-Paleogene times and preserving the accumulated hydrocarbons. Basins and surrounding uplifts,particularly the latter,with a thick Mesozoic sequence and a regional evaporite seal generally have abundant hydrocarbons. Basins where only a thin Mesozoic overburden was developed tend to have a very poor to moderate hydrocarbon prospectivity.

  1. Inhalation of Hydrocarbon Jet Fuel Suppress Central Auditory Nervous System Function.

    Science.gov (United States)

    Guthrie, O'neil W; Wong, Brian A; McInturf, Shawn M; Reboulet, James E; Ortiz, Pedro A; Mattie, David R

    2015-01-01

    More than 800 million L/d of hydrocarbon fuels is used to power cars, boats, and jet airplanes. The weekly consumption of these fuels necessarily puts the public at risk for repeated inhalation exposure. Recent studies showed that exposure to hydrocarbon jet fuel produces lethality in presynaptic sensory cells, leading to hearing loss, especially in the presence of noise. However, the effects of hydrocarbon jet fuel on the central auditory nervous system (CANS) have not received much attention. It is important to investigate the effects of hydrocarbons on the CANS in order to complete current knowledge regarding the ototoxic profile of such exposures. The objective of the current study was to determine whether inhalation exposure to hydrocarbon jet fuel might affect the functions of the CANS. Male Fischer 344 rats were randomly divided into four groups (control, noise, fuel, and fuel + noise). The structural and functional integrity of presynaptic sensory cells was determined in each group. Neurotransmission in both peripheral and central auditory pathways was simultaneously evaluated in order to identify and differentiate between peripheral and central dysfunctions. There were no detectable effects on pre- and postsynaptic peripheral functions. However, the responsiveness of the brain was significantly depressed and neural transmission time was markedly delayed. The development of CANS dysfunctions in the general public and the military due to cumulative exposure to hydrocarbon fuels may represent a significant but currently unrecognized public health issue.

  2. The Einstein-Vlasov System/Kinetic Theory

    Directory of Open Access Journals (Sweden)

    Andréasson Håkan

    2005-01-01

    Full Text Available The main purpose of this article is to provide a guide to theorems on global properties of solutions to the Einstein-Vlasov system. This system couples Einstein’s equations to a kinetic matter model. Kinetic theory has been an important field of research during several decades in which the main focus has been on nonrelativistic and special relativistic physics, i.e. to model the dynamics of neutral gases, plasmas, and Newtonian self-gravitating systems. In 1990, Rendall and Rein initiated a mathematical study of the Einstein-Vlasov system. Since then many theorems on global properties of solutions to this system have been established. The Vlasov equation describes matter phenomenologically, and it should be stressed that most of the theorems presented in this article are not presently known for other such matter models (i.e. fluid models. This paper gives introductions to kinetic theory in non-curved spacetimes and then the Einstein-Vlasov system is introduced. We believe that a good understanding of kinetic theory in non-curved spacetimes is fundamental to good comprehension of kinetic theory in general relativity.

  3. Dual-Bed Catalytic System for Direct Conversion of Methane to Liquid Hydrocarbons

    Institute of Scientific and Technical Information of China (English)

    N.A.S.Amin; Sriraj Ammasi

    2006-01-01

    A dual-bed catalytic system is proposed for the direct conversion of methane to liquid hydrocarbons. In this system, methane is converted in the first stage to oxidative coupling of methane (OCM) products by selective catalytic oxidation with oxygen over La-supported MgO catalyst. The second bed, comprising of the HZSM-5 zeolite catalyst, is used for the oligomerization of OCM light hydrocarbon products to liquid hydrocarbons. The effects of temperature (650-800 ℃), methane to oxygen ratio (4-10), and SiO2/Al2O3 ratio of the HZSM-5 zeolite catalyst on the process are studied. At higher reaction temperatures, there is considerable dealumination of HZSM-5, and thus its catalytic performance is reduced. The acidity of HZSM-5 in the second bed is responsible for the oligomerization reaction that leads to the formation of liquid hydrocarbons. The activities of the oligomerization sites were unequivocally affected by the SiO2/Al2O3 ratio. The relation between the acidity and the activity of HZSM-5 is studied by means of TPD-NH3 techniques. The rise in oxygen concentration is not beneficial for the C5+ selectivity, where the combustion reaction of intermediate hydrocarbon products that leads to the formation of carbon oxide (CO+CO2) products is more dominant than the oligomerization reaction. The dual-bed catalytic system is highly potential for directly converting methane to liquid fuels.

  4. Simulation of the high-pressure phase equilibria of hydrocarbon-water/brine systems

    DEFF Research Database (Denmark)

    Zuo, You-Xiang; Stenby, Erling Halfdan; Guo, Tian-Min

    1996-01-01

    The major objectives of this work are: (1) extend the modified Patel-Teja (MPT) equation of state proposed for aqueous electrolyte systems (Zuo and Guo, 1991) to describe the liquid-liquid and vapor-liquid-liquid equilibria of hydrocarbon-water/brine systems through introducing an unconventional ...

  5. Analytical system for stable carbon isotope measurements of low molecular weight (C2-C6) hydrocarbons

    NARCIS (Netherlands)

    Zuiderweg, A.T.; Holzinger, R.; Roeckmann, T.

    2011-01-01

    We present setup, testing and initial results from a new automated system for stable carbon isotope ratio measurements on C2 to C6 atmospheric hydrocarbons. The inlet system allows analysis of trace gases from air samples ranging from a few liters for urban samples and samples with high mixing ratio

  6. Late production of hydrocarbon gases in sedimentary basins: kinetic and isotopic study; Genese tardive des gaz hydrocarbures dans les bassins sedimentaires: etude cinetique et isotopique

    Energy Technology Data Exchange (ETDEWEB)

    Lorant, F.

    1999-06-23

    The thermal decomposition of sedimentary organic matter, or kerogen, within the metagenesis zone (T > 170 deg. C) leads to the formation of large amounts of late gas, mainly composed by methane. The work reported in this dissertation aims at understanding and quantifying the mechanisms of late methane generation and isotopic fractionation. With this purpose, natural samples of Type II and Type III mature kerogens (Ro > 1.3%, H/C < 0.65), were artificially heated in both open (T = 350 to 900 deg. C at 25 deg. C/min) and closed (T = 375 to 550 deg. C with t = 1 to 216 h) systems. For each experiment, mass and atomic (C, H, O) balances were obtained by recovering, fractionating and quantifying the entire pyrolysis effluents. Moreover, the isotopic compositions ({sup 13}C/{sup 12}C ratios) of methane and insoluble residue produced in closed system were measured. These experimental simulations have shown that the amounts of methane generated in an open-pyrolysis system (9 to 40 mg/gC) are systematically inferior to that observed in a closed-pyrolysis system (44 to 68 mg/gC), even after correction of the possible C{sub 2}-C{sub 5} and C{sub 6+} hydrocarbons secondary cracking. This shift, which is larger for Type II kerogens compared to coals and Type II-S kerogens, seems to be correlated with the pyrite content of the samples. Based on the closed-pyrolysis system data, a kinetic scheme, suitable for both Type II and Type III kerogens, was established. It includes three consecutive reactions, whose apparent kinetic parameters do not allow accounting for the corresponding rate constants observed in open system: E{sub 1} = 64.7 kcal/mol and A{sub 1} = 2.58 x 10{sup 15} s{sup -1}, E{sub 2} = 52.8 kcal/mol and A{sub 2} = 5.50 x 10{sup 10} s{sup -1}, E{sub 3} = 55-58 kcal/mol and A{sub 3} = 7.52 x 10{sup 9} s{sup -1}. By extrapolation to geological setting, it was thus predicted that kerogens might generate about 15 mg/gC of late methane between 170 and 200 deg. C. In order

  7. Calculation of Interfacial Tensions of Hydrocarbon-water Systems under Reservoir Conditions

    DEFF Research Database (Denmark)

    Zuo, You-Xiang; Stenby, Erling Halfdan

    1998-01-01

    Assuming that the number densities of each component in a mixture are linearly distributed across the interface between the coexisting vapor-liquid or liquid-liquid phases, we developed in this research work a linear-gradient-theory (LGT) model for computing the interfacial tension of hydrocarbon......-brine systems. The new model was tested on a number of hydrocarbon-water/brine mixtures and two crude oil-water systems under reservoir conditions. The results show good agreement between the predicted and the experimental interfacial tension data....

  8. Solution mining systems and methods for treating hydrocarbon containing formations

    Science.gov (United States)

    Vinegar, Harold J.; de Rouffignac, Eric Pierre; Schoeling, Lanny Gene

    2009-07-14

    A method for treating an oil shale formation comprising nahcolite is disclosed. The method includes providing a first fluid to a portion of the formation through at least two injection wells. A second fluid is produced from the portion through at least one injection well until at least two injection wells are interconnected such that fluid can flow between the two injection wells. The second fluid includes at least some nahcolite dissolved in the first fluid. The first fluid is injected through one of the interconnected injection wells. The second fluid is produced from at least one of the interconnected injection wells. Heat is provided from one or more heaters to the formation to heat the formation. Hydrocarbon fluids are produced from the formation.

  9. Evaluation of analytical methodology for hydrocarbons in high pressure air and nitrogen systems. [evaluation of methodology

    Science.gov (United States)

    1977-01-01

    Samples of liquid oxygen, high pressure nitrogen, low pressure nitrogen, and missile grade air were studied to determine the hydrocarbon concentrations. Concentration of the samples was achieved by adsorption on a molecular sieve and activated charcoal. The trapped hydrocarbons were then desorbed and transferred to an analytical column in a gas chromatograph. The sensitivity of the method depends on the volume of gas passed through the adsorbent tubes. The value of the method was verified through recoverability and reproducibility studies. The use of this method enables LOX, GN2, and missile grade air systems to be routinely monitored to determine low level increases in specific hydrocarbon concentration that could lead to potentially hazardous conditions.

  10. Systems including catalysts in porous zeolite materials within a reactor for use in synthesizing hydrocarbons

    Science.gov (United States)

    Rolllins, Harry W [Idaho Falls, ID; Petkovic, Lucia M [Idaho Falls, ID; Ginosar, Daniel M [Idaho Falls, ID

    2012-07-24

    Catalytic structures include a catalytic material disposed within a zeolite material. The catalytic material may be capable of catalyzing a formation of methanol from carbon monoxide and/or carbon dioxide, and the zeolite material may be capable of catalyzing a formation of hydrocarbon molecules from methanol. The catalytic material may include copper and zinc oxide. The zeolite material may include a first plurality of pores substantially defined by a crystal structure of the zeolite material and a second plurality of pores dispersed throughout the zeolite material. Systems for synthesizing hydrocarbon molecules also include catalytic structures. Methods for synthesizing hydrocarbon molecules include contacting hydrogen and at least one of carbon monoxide and carbon dioxide with such catalytic structures. Catalytic structures are fabricated by forming a zeolite material at least partially around a template structure, removing the template structure, and introducing a catalytic material into the zeolite material.

  11. Kinetic energy equations for the average-passage equation system

    Science.gov (United States)

    Johnson, Richard W.; Adamczyk, John J.

    1989-01-01

    Important kinetic energy equations derived from the average-passage equation sets are documented, with a view to their interrelationships. These kinetic equations may be used for closing the average-passage equations. The turbulent kinetic energy transport equation used is formed by subtracting the mean kinetic energy equation from the averaged total instantaneous kinetic energy equation. The aperiodic kinetic energy equation, averaged steady kinetic energy equation, averaged unsteady kinetic energy equation, and periodic kinetic energy equation, are also treated.

  12. Kinetic energy equations for the average-passage equation system

    Science.gov (United States)

    Johnson, Richard W.; Adamczyk, John J.

    1989-01-01

    Important kinetic energy equations derived from the average-passage equation sets are documented, with a view to their interrelationships. These kinetic equations may be used for closing the average-passage equations. The turbulent kinetic energy transport equation used is formed by subtracting the mean kinetic energy equation from the averaged total instantaneous kinetic energy equation. The aperiodic kinetic energy equation, averaged steady kinetic energy equation, averaged unsteady kinetic energy equation, and periodic kinetic energy equation, are also treated.

  13. In Vitro Transformation of Chlorinated Parabens by the Liver S9 Fraction: Kinetics, Metabolite Identification, and Aryl Hydrocarbon Receptor Agonist Activity.

    Science.gov (United States)

    Terasaki, Masanori; Wada, Takeshi; Nagashima, Satoshi; Makino, Masakazu; Yasukawa, Hiro

    2016-01-01

    We investigated the kinetics of in vitro transformation of a dichlorinated propyl paraben (2-propyl 3,5-dichloro-4-hydroxybenzoate; Cl2PP) by the rat liver S9 fraction and assessed the aryl hydrocarbon receptor (AhR) agonist activity of the metabolite products identified in HPLC and GC/MS analysis and by metabolite syntheses. The results indicated that the chlorination of Cl2PP reduced its degradation rate by approximately 40-fold. Two hydroxylated metabolite products showed AhR agonist activity of up to 39% of that of the parent Cl2PP when assessed in a yeast (YCM3) reporter gene assay. The determination of the metabolic properties of paraben bioaccumulation presented here provides further information on the value of risk assessments of chlorinated parabens as a means to ensure human health and environmental safety.

  14. ANALYSIS OF HYDROCARBON TREATING SYSTEM TO THE EMISSION OFF SPARK-IGNITION FOUR-STROKE ENGINE

    Directory of Open Access Journals (Sweden)

    Binyamin Binyamin

    2016-08-01

    Full Text Available The reduction of carbon monoxide (CO, unburnthydrocarbon (UHC emission and fuel consumption on spark-ignition four-stroke engine is continuously attempted. The purposes from this research were to determine the effect of Hydrocarbon Treating System (HTS  on levels of CO, UHC and fuel consumption. This is an experimental research. Its is conducted by comparing the exhaust pollutant concentration such as carbon monoxide, unburnt hydrocarbon and also fuel consumption between standard engine setting and Hydrocarbon Treating System applied. The research variable are HTS flow rate from Q1 = 0 cc/s (without HTS, Q2 = 1,5 cc/s, Q3 = 2 cc/s, Q4 = 2,5 cc/s, and Q5 = 33 cc/s. The research will be done in three conditions which are low, medium and high rotation. The result showed that Hydrocarbon Threating System decrease fuel consumption up to 19,43% with flow rate Q5 = 3 cc/s, but on the other hand it increase CO emission up to 80.84% with flow rate Q5 = 3 cc/s and UHC emission level up to 124.75% with flow rate Q5 = 3 cc/s from engine standart condition.

  15. Apparatus and methods for hydrocarbon extraction

    Science.gov (United States)

    Bohnert, George W.; Verhulst, Galen G.

    2016-04-26

    Systems and methods for hydrocarbon extraction from hydrocarbon-containing material. Such systems and methods relate to extracting hydrocarbon from hydrocarbon-containing material employing a non-aqueous extractant. Additionally, such systems and methods relate to recovering and reusing non-aqueous extractant employed for extracting hydrocarbon from hydrocarbon-containing material.

  16. Burial history and kinetic modeling for hydrocarbon generation, Part II: Applying the Galo model to Saharan basins

    Energy Technology Data Exchange (ETDEWEB)

    Markhous, M.; Galushkin, Y. [Moscow State Univ. (Russian Federation); Lopatin, N. [Geosystems Institute, Moscow (Russian Federation)

    1997-10-01

    The GALO basin evolution model described in Makhous et al. is applied to evaluate hydrocarbon generation and migration histories in several Saharan basins. Three basins, the Oued el-Mya, Ghadames, and Illizi, are located in the central and eastern parts of the Saharan platform and are investigated in detail. The Ahnet, Mouydir, Timimoun, Reggane, and other basins located in the southern and western parts of the platform are also studied. The modeling results, combined with geochemical data, are used in a synthesis of the regional framework. The thermal gradients in the Ghadames and Illizi basins are greater than those in the Oued el-Mya basin. This difference is attributed to differences in sedimentation and subsidence rates, to less Hercynian erosion, and to fewer occurrences of evaporates in the Akfadou region of the Ghadames basin and in the Mereksen region of the Illizi basin. In the southern and western parts of the Illizi province, the major subsidence occurred before Hercynian uplift. Very moderate Hercynian uplift in the Ghadames and Illizi basins did not involve a significant decrease of temperatures, and organic matter maturation continued, but at slower rates. As a result, the realization of hydrocarbon potential appears to be higher than would be expected. Favorable traps are located near subsided areas where the source shales (particularly the Devonian) were not subjected to uplift and erosion. In this respect, the eastern Sahara including the Ghadames and Illizi basins is a favored province. Analysis of the distribution of present-day temperatures and paleotemperatures in the Paleozoic sediments of the Triassic province (Oued el-Mya, Ghadames, Trias, and north Illizi basins), combined with effective source rock occurrences, shows that favorable conditions for hydrocarbon generation during the Paleozoic occurred essentially in the southern and southwestern parts of the province.

  17. Combined effects of DOM and biosurfactant enhanced biodegradation of polycylic armotic hydrocarbons (PAHs) in soil-water systems.

    Science.gov (United States)

    Yu, Hui; Huang, Guo-He; Xiao, Huining; Wang, Lei; Chen, Wei

    2014-09-01

    This study systematically investigated the interactive effects of dissolved organic matter (DOM) and biosurfactant (rhamnolipid) on the biodegradation of phenanthrene (PHE) and pyrene (PYR) in soil-water systems. The degradations of two polycyclic aromatic hydrocarbons (PAHs) were fitted well with first order kinetic model and the degradation rates were in proportion to the concentration of biosurfactant. In addition, the degradation enhancement of PHE was higher than that of PYR. The addition of soil DOM itself at an environmental level would inhibit the biodegradation of PAHs. However, in the system with co-existence of DOM and biosurfactant, the degradation of PAHs was higher than that in only biosurfactant addition system, which may be attributed to the formation of DOM-biosurfactant complex micelles. Furthermore, under the combined conditions, the degradation of PAH increased with the biosurfactant concentration, and the soil DOM added system showed slightly higher degradation than the compost DOM added system, indicating that the chemical structure and composition of DOM would also affect the bioavailability of PAHs. The study result may broaden knowledge of biosurfactant enhanced bioremediation of PAHs contaminated soil and groundwater.

  18. Enhanced kinetics of solid-phase microextraction and biodegradation of polycyclic aromatic hydrocarbons in the presence of dissolved organic matter

    NARCIS (Netherlands)

    Haftka, J.J.H.; Parsons, J.R.; Govers, H.A.J.; Ortega-Calvo, J.J.

    2008-01-01

    The uptake kinetics of fluorene, phenanthrene, fluoranthene, pyrene, and benzo[e]pyrene by solid-phase microextraction fibers was studied in the presence of dissolved organic matter (DOM) obtained from sediment pore water and resulted in increased fiber absorption and desorption rate coefficients. C

  19. REGULATION OF CENTRAL NERVOUS SYSTEM AUTOIMMUNITY BY THE ARYL HYDROCARBON RECEPTOR

    OpenAIRE

    Quintana, Francisco J.

    2013-01-01

    The ligand-activated transcription factor aryl hydrocarbon receptor controls the activity of several components of the immune system, many of which play an important role in neuroinflammation. This review discusses the role of AhR in T cells and dendritic cells, its relevance for the control of autoimmunity in the central nervous system, and its potential as a therapeutic target for immune mediated disorders.

  20. Systems engineering analysis of kinetic energy weapon concepts

    Energy Technology Data Exchange (ETDEWEB)

    Senglaub, M.

    1996-06-01

    This study examines, from a systems engineering design perspective, the potential of kinetic energy weapons being used in the role of a conventional strategic weapon. Within the Department of Energy (DOE) complex, strategic weapon experience falls predominantly in the nuclear weapons arena. The techniques developed over the years may not be the most suitable methodologies for use in a new design/development arena. For this reason a more fundamental approach was pursued with the objective of developing an information base from which design decisions might be made concerning the conventional strategic weapon system concepts. The study examined (1) a number of generic missions, (2) the effects of a number of damage mechanisms from a physics perspective, (3) measures of effectiveness (MOE`s), and (4) a design envelope for kinetic energy weapon concepts. With the base of information a cut at developing a set of high-level system requirements was made, and a number of concepts were assessed against these requirements.

  1. Systems engineering analysis of kinetic energy weapon concepts

    Energy Technology Data Exchange (ETDEWEB)

    Senglaub, M.

    1996-06-01

    This study examines, from a systems engineering design perspective, the potential of kinetic energy weapons being used in the role of a conventional strategic weapon. Within the Department of Energy (DOE) complex, strategic weapon experience falls predominantly in the nuclear weapons arena. The techniques developed over the years may not be the most suitable methodologies for use in a new design/development arena. For this reason a more fundamental approach was pursued with the objective of developing an information base from which design decisions might be made concerning the conventional strategic weapon system concepts. The study examined (1) a number of generic missions, (2) the effects of a number of damage mechanisms from a physics perspective, (3) measures of effectiveness (MOE`s), and (4) a design envelope for kinetic energy weapon concepts. With the base of information a cut at developing a set of high-level system requirements was made, and a number of concepts were assessed against these requirements.

  2. Synergistic action of rhizospheric fungi with Megathyrsus maximus root speeds up hydrocarbon degradation kinetics in oil polluted soil.

    Science.gov (United States)

    Asemoloye, Michael Dare; Ahmad, Rafiq; Jonathan, Segun Gbolagade

    2017-11-01

    This study was aimed at combining the potentials of plant and some rhizospheric fungal strains in remediation of crude-oil polluted soil. Four new rhizospheric fungi were identified from an aged crude-oil polluted site and used with Megathyrsus maximus (guinea grass) for a 90 day synergistic remediation experiment. Cultures of these strains were first mixed with spent mushroom compost (SMC), the mixture was then applied to a sterilized crude oil polluted soil at concentrations of 10%, 20%, 30% and 40% potted in three replicates. Soil with plant alone (0%1) and soil with fungi-SMC alone (0%2) served as controls. The soil's initial and final pH, nutrient, 16 EPA PAHs and heavy metal contents were determined, degradation rate, half-life and percentage loss of the total polyaromatic hydrocarbon (TPAH) were also calculated. Finally, the remediated soils were further screened for seed germination supporting index. The fungal strains were identified and registered at NCBI as Aspergillus niger asemoA (KY473958.1), Talaromyces purpurogenus asemoF (KY488463.1), Trichoderma harzianum asemoJ (KY488466.1) and Aspergillus flavus asemoM (KY488467.1). We observed for the first time that the synergistic mechanism improved the soil nutrient, reduced the heavy metal concentration and sped up hydrocarbon degradation rate. Using the initial and final concentrations of the TPAH, we recorded highest biodegradation rates (K1) and half-life (t1/2) in 30 and 40% treatments over controls, these treatments also had highest seed germination supporting index. This work suggests that the set-up synergistic remediation could be used to remediate crude oil polluted soil and this could be used in large scale. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. Hydrocarbon pneumonia

    Science.gov (United States)

    Pneumonia - hydrocarbon ... Coughing Fever Shortness of breath Smell of a hydrocarbon product on the breath Stupor (decreased level of ... Most children who drink or inhale hydrocarbon products and develop ... hydrocarbons may lead to rapid respiratory failure and death.

  4. Controllability in hybrid kinetic equations modeling nonequilibrium multicellular systems.

    Science.gov (United States)

    Bianca, Carlo

    2013-01-01

    This paper is concerned with the derivation of hybrid kinetic partial integrodifferential equations that can be proposed for the mathematical modeling of multicellular systems subjected to external force fields and characterized by nonconservative interactions. In order to prevent an uncontrolled time evolution of the moments of the solution, a control operator is introduced which is based on the Gaussian thermostat. Specifically, the analysis shows that the moments are solution of a Riccati-type differential equation.

  5. Processes controlling water and hydrocarbon composition in seeps from the Salton Sea geothermal system, California, USA

    Science.gov (United States)

    Svensen, Henrik; Karlsen, Dag A.; Sturz, Anne; Backer-Owe, Kristian; Banks, David A.; Planke, Sverre

    2007-01-01

    Water-, mud-, gas-, and petroleum-bearing seeps are part of the Salton Sea geothermal system (SSGS) in Southern California. Seeps in the Davis-Schrimpf seep field (˜14,000 m2) show considerable variations in water temperature, pH, density, and solute content. Water-rich springs have low densities (98 vol%). Halogen geochemistry of the waters indicates that mixing of deep and shallow waters occurs and that near-surface dissolution of halite may overprint the original fluid compositions. Carbon isotopic analyses suggest that hydrocarbon seep gases have a thermogenic origin. This hypothesis is supported by the presence of petroleum in a water-dominated spring, composed of 53% saturated compounds, 35% aromatics, and 12% polar compounds. The abundance of polyaromatic hydrocarbons and immature biomarkers suggests a hydrothermal formation of the petroleum, making the SSGS a relevant analogue to less accessible hydrothermal seep systems, e.g., the Guaymas Basin in the Gulf of California.

  6. Prediction of vapor-liquid equilibriafor hydrocarbon binary systems by regular solution model

    OpenAIRE

    下山, 裕介; 米澤, 節子; 小渕, 茂寿; 福地, 賢治; 荒井, 康彦; Shimoyama, Yusuke; Yonezawa, Setsuko; Kobuchi, Shigetoshi; Fukuchi, Kenii; Arai, Yasuhiko

    2007-01-01

    Vapor-liquid equilibria (VLE) of hydrocarbon binary systems : hexane + benzene (25 °C), toluene + octane (60°C) and cyclohexane + toluene (50°C) were predicted by using a regular solution model. In the present model, the mixing entropy term (Flory-Huggins equation) is included and an interaction parameter between unlike molecules is introduced. Solubility parameters and molar volumes at each temperature required in calculation are estimated by previously proposed methods. VLE of hexane + benz...

  7. The Kinetic Stabilizer: A Route to Simpler Tandem Mirror Systems?

    Energy Technology Data Exchange (ETDEWEB)

    Post, R

    2001-05-30

    This paper discusses a new approach to an MHD stabilizing technique for magnetic fusion systems of the axisymmetric ''open-ended'' variety. The concept is adaptable to tandem-mirror systems and would result in a major simplification of such systems, accompanied by a substantial improvement in their confinement characteristics, The paper first discusses the present impetus to find a simpler and less expensive route to fusion than that offered by the mainline approach, the tokamak. The history of magnetic fusion research shows that closed and open systems exhibit very different confinement characteristics. Closed systems, such as the tokamak, the stellarator, or the reversed-field pinch have cross-field transport that is dominated by plasma turbulence. By contrast, there are examples of open-systems where turbulence, if present at all, was at such low levels that the transport agreed with ''classical'' predictions. The clearest examples are ones in which the field geometry was axiymmetric. However axisymmetric mirror systems are subject to MHD instability. Thus in the years following the famous Ioffe experiment, most open systems have employed asymmetric magnetic fields, with attendant problems of complexity and enhanced cross-field transport. This paper proposes a new means of stabilizing axisymmetric mirror-based systems. The idea, called the ''Kinetic Stabilizer'' has roots in experiments performed with the axisymmetric Gas Dynamic Trap at Novosibirsk. In these experiments, performed in a high collisionality plasma regime, it was shown that the presence of the effluent plasma in the positive-curvature expanding-field region outside the mirrors was effective in stabilizing a high-beta (30 percent) confined plasma against MHD modes. In the plasmas of tandem-mirror systems the density of the effluent plasma is too low to employ this method of stabilization. The Kinetic Stabilizer solves this problem by using

  8. Sourcing hydrocarbons in CO2-rich in hydrothermal systems

    OpenAIRE

    Fiebig, J; F. Tassi; D'Alessandro, W.; A. B. Woodland

    2009-01-01

    Methane (CH4) emanating from a continental volcanichydrothermal system in Nisyros, Greece, is processed through the abiogenic reduction of mantle- and marine limestonederived CO2 [1]. Evidence for the occurrence of abiogenic hydrothermal reduction of CO2 is from the chemical and carbon isotopic equilibrium patterns. We have further characterized this abiogenic methane (C1) source for the concentrations of ethane (C2) and propane (C3), as well as for the hydrogen isotop...

  9. Enhanced bioremediation of hydrocarbon-contaminated soil using pilot-scale bioelectrochemical systems

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Lu; Yazdi, Hadi [Department of Civil, Environmental, and Architectural Engineering, University of Colorado Boulder, Boulder, CO (United States); Jin, Song [Department of Civil and Architectural Engineering, University of Wyoming, Laramie, WY (United States); Zuo, Yi [Chevron Energy Technology Company, San Ramon, CA (United States); Fallgren, Paul H. [Department of Civil Engineering, University of Colorado Denver, Denver, CO (United States); Ren, Zhiyong Jason, E-mail: jason.ren@colorado.edu [Department of Civil, Environmental, and Architectural Engineering, University of Colorado Boulder, Boulder, CO (United States); Department of Civil Engineering, University of Colorado Denver, Denver, CO (United States)

    2014-06-01

    Highlights: • Pilot bioelectrochemical system showed high-performance hydrocarbon remediation. • Radius of influence characterization demonstrated system efficacy. • Current serves as degradation indicator. - Abstract: Two column-type bioelectrochemical system (BES) modules were installed into a 50-L pilot scale reactor packed with diesel-contaminated soils to investigate the enhancement of passive biodegradation of petroleum compounds. By using low cost electrodes such as biochar and graphite granule as non-exhaustible solid-state electron acceptors, the results show that 82.1–89.7% of the total petroleum hydrocarbon (TPH) was degraded after 120 days across 1–34 cm radius of influence (ROI) from the modules. This represents a maximum of 241% increase of biodegradation compared to a baseline control reactor. The current production in the BESs correlated with the TPH removal, reaching the maximum output of 70.4 ± 0.2 mA/m{sup 2}. The maximum ROI of the BES, deducting influence from the baseline natural attenuation, was estimated to be more than 90 cm beyond the edge of the reactor (34 cm), and exceed 300 cm should a non-degradation baseline be used. The ratio of the projected ROI to the radius of BES (ROB) module was 11–12. The results suggest that this BES can serve as an innovative and sustainable technology for enhanced in situ bioremediation of petroleum hydrocarbons in large field scale, with additional benefits of electricity production and being integrated into existing field infrastructures.

  10. Case study of a novel geocomposite barrier system for hydrocarbon containment on Brevoort Island

    Energy Technology Data Exchange (ETDEWEB)

    Bathurst, R.J.; Zeeb, B.; Reimer, K. [Royal Military Coll. of Canada, Kingston, ON (Canada); Rowe, R.K. [Queen' s Univ., Kingston, ON (Canada)

    2005-07-01

    North Warning System Office has undertaken a program focused on the cleanup of Canadian District Early Warning Line and Pole Vault sites located on the Canadian sub-Arctic and Arctic coastline. The implementation plan emphasizes cost-effective methods of preventing the movement of chemical contaminants into the ecosystem. This paper describes remediation steps that were taken to restrict the migration of a hydrocarbon plume before the excavation of contaminated ground at a Pole Vault site on Brevoort Island. This is the first published field application of a fluorinated geomembrane. A composite liner consisting of fluorine surface-treated polyethylene geomembrane and a geosynthetic clay liner was chosen as a barrier against hydrocarbon migration until full remediation measures could be applied. Design details, selection criteria and various challenges in the installation procedure were presented. Due to the remoteness of the location and the extremes of temperature, a site monitoring program was also initiated. Details of the programs were also presented, along with details of a parallel program of laboratory testing, initiated to investigate the long-term effects of contact with jet fuel on specimens of the barrier components as well as freeze-thaw and general lower temperatures. Results indicated that the barrier system was performing as planned. Laboratory tests indicated that the geosynthetic materials selected for the Brevoort site were expected to maintain low rates of hydrocarbon diffusion and advection beyond the original design life of the barrier system. 14 refs., 10 figs.

  11. Kinetic Models Study of Hydrogenation of Aromatic Hydrocarbons in Vacuum Gas Oil and Basrah Crude Oil Reaction

    Directory of Open Access Journals (Sweden)

    Muzher M. Ibraheem

    2013-05-01

    Full Text Available             The aim of this research is to study the kinetic reaction models for catalytic hydrogenation of aromatic content for Basrah crude oil (BCO and vacuum gas oil (VGO derived from Kirkuk crude oil which has the boiling point rang of (611-833K.            This work is performed using a hydrodesulphurization (HDS pilot plant unit located in AL-Basil Company. A commercial (HDS catalyst cobalt-molybdenum (Co-Mo supported in alumina (γ-Al2O3 is used in this work. The feed is supplied by North Refinery Company in Baiji. The reaction temperatures range is (600-675 K over liquid hourly space velocity (LHSV range of (0.7-2hr-1 and hydrogen pressure is 3 MPa with H2/oil ratio of 300 of Basrah Crude oil (BCO, while the corresponding conditions for vacuum gas oil (VGO are (583-643 K, (1.5-3.75 hr-1, 3.5 MPa and 250  respectively .            The results showed that the reaction kinetics is of second order for both types of feed. Activation energies are found to be 30.396, 38.479 kJ/mole for Basrah Crude Oil (BCO and Vacuum Gas Oil (VGO respectively.

  12. Electron attachment and ion mobility in hydrocarbons and related systems

    Energy Technology Data Exchange (ETDEWEB)

    Bakale, G.

    1988-01-01

    During the last two decades, a firm base for the emerging field of liquid state electronics (LSE) has developed through studies of the transport and reaction properties of excess electrons in a variety of liquid-phase systems. Pulse-conductivity techniques were used in many of these studies to measure the mobilities of electrons and ions in pure liquids as well as the rate constants of electron attachment to a wide variety of electron-accepting solutes. Results obtained through such studies have interdisciplinary implications that are described in the discussion that follows which includes examples of the contributions of LSE to physics, chemistry and biology. 42 refs.

  13. Far-Infrared Spectroscopy of Cationic Polycyclic Aromatic Hydrocarbons: Zero Kinetic Energy Photoelectron Spectroscopy of Pentacene Vaporized from Laser Desorption

    CERN Document Server

    Zhang, J; Pei, L; Kong, W; Li, Aigen

    2012-01-01

    The distinctive set of infrared (IR) emission bands at 3.3, 6.2, 7.7, 8.6, and 11.3{\\mu}m are ubiquitously seen in a wide variety of astrophysical environments. They are generally attributed to polycyclic aromatic hydrocarbon (PAH) molecules. However, not a single PAH species has yet been identified in space, as the mid-IR vibrational bands are mostly representative of functional groups and thus do not allow one to fingerprint individual PAH molecules. In contrast, the far-IR (FIR) bands are sensitive to the skeletal characteristics of a molecule, hence they are important for chemical identification of unknown species. With an aim to offer laboratory astrophysical data for the Herschel Space Observatory, Stratospheric Observatory for Infrared Astronomy, and similar future space missions, in this work we report neutral and cation FIR spectroscopy of pentacene (C_22H_14), a five-ring PAH molecule. We report three IR active modes of cationic pentacene at 53.3, 84.8, and 266{\\mu}m that may be detectable by space ...

  14. Functional integral approach to the kinetic theory of inhomogeneous systems

    Science.gov (United States)

    Fouvry, Jean-Baptiste; Chavanis, Pierre-Henri; Pichon, Christophe

    2016-10-01

    We present a derivation of the kinetic equation describing the secular evolution of spatially inhomogeneous systems with long-range interactions, the so-called inhomogeneous Landau equation, by relying on a functional integral formalism. We start from the BBGKY hierarchy derived from the Liouville equation. At the order 1 / N, where N is the number of particles, the evolution of the system is characterised by its 1-body distribution function and its 2-body correlation function. Introducing associated auxiliary fields, the evolution of these quantities may be rewritten as a traditional functional integral. By functionally integrating over the 2-body autocorrelation, one obtains a new constraint connecting the 1-body DF and the auxiliary fields. When inverted, this constraint allows us to obtain the closed non-linear kinetic equation satisfied by the 1-body distribution function. This derivation provides an alternative to previous methods, either based on the direct resolution of the truncated BBGKY hierarchy or on the Klimontovich equation. It may turn out to be fruitful to derive more accurate kinetic equations, e.g., accounting for collective effects, or higher order correlation terms.

  15. Kinetics and thermodynamics of reversible polymerization in closed systems

    Science.gov (United States)

    Lahiri, Sourabh; Wang, Yang; Esposito, Massimiliano; Lacoste, David

    2015-08-01

    Motivated by a recent study on the metabolism of carbohydrates in bacteria, we study the kinetics and thermodynamics of two classic models for reversible polymerization, one preserving the total polymer concentration and the other one not. The chemical kinetics is described by rate equations following the mass-action law. We consider a closed system and nonequilibrium initial conditions and show that the system dynamically evolves towards equilibrium where a detailed balance is satisfied. The entropy production during this process can be expressed as the time derivative of a Lyapunov function. When the solvent is not included in the description and the dynamics conserves the total concentration of polymer, the Lyapunov function can be expressed as a Kullback-Leibler divergence between the nonequilibrium and the equilibrium polymer length distribution. The same result holds true when the solvent is explicitly included in the description and the solution is assumed dilute, whether or not the total polymer concentration is conserved. Furthermore, in this case a consistent nonequilibrium thermodynamic formulation can be established and the out-of-equilibrium thermodynamic enthalpy, entropy and free energy can be identified. Such a framework is useful in complementing standard kinetics studies with the dynamical evolution of thermodynamic quantities during polymerization.

  16. Bifurcation in kinetic equation for interacting Fermi systems

    Science.gov (United States)

    Morawetz, Klaus

    2003-06-01

    The recently derived nonlocal quantum kinetic equation for dense interacting Fermi systems combines time derivatives with finite time stepping known from the logistic mapping. This continuous delay differential equation is a consequence of the microscopic delay time representing the dynamics of the deterministic chaotic system. The responsible delay time is explicitly calculated and discussed for short-range correlations. As a novel feature oscillations in the time evolution of the distribution function itself appear and bifurcations up to chaotic behavior occur. The temperature and density conditions are presented where such oscillations and bifurcations arise indicating an onset of phase transition.

  17. Hydrocarbon anomaly in soil gas as near-surface expressions of upflows and outflows in geothermal systems

    Energy Technology Data Exchange (ETDEWEB)

    Ong, H.L.; Higashihara, M.; Klusman, R.W.; Voorhees, K.J.; Pudjianto, R.; Ong, J

    1996-01-24

    A variety of hydrocarbons, C1 - C12, have been found in volcanic gases (fumarolic) and in geothermal waters and gases. The hydrocarbons are thought to have come from products of pyrolysis of kerogen in sedimentary rocks or they could be fed into the geothermal system by the recharging waters which may contain dissolved hydrocarbons or hydrocarbons extracted by the waters from the rocks. In the hot geothermal zone, 300°+ C, many of these hydrocarbons are in their critical state. It is thought that they move upwards due to buoyancy and flux up with the upflowing geothermal fluids in the upflow zones together with the magmatic gases. Permeability which could be provided by faults, fissures, mini and micro fractures are thought to provide pathways for the upward flux. A sensitive technique (Petrex) utilizing passive integrative adsorption of the hydrocarbons in soil gas on activated charcoal followed by desorption and analysis of the hydrocarbons by direct introduction mass spectrometry allows mapping of the anomalous areas. Surveys for geothermal resources conducted in Japan and in Indonesia show that the hydrocarbon anomaly occur over known fields and over areas strongly suspected of geothermal potential. The hydrocarbons found and identified were n-paraffins (C7-C9) and aromatics (C7-C8). Detection of permeable, i.e. active or open faults, parts of older faults which have been reactivated, e.g. by younger intersecting faults, and the area surrounding these faulted and permeable region is possible. The mechanism leading to the appearance of the hydrocarbon in the soil gas over upflow zones of the geothermal reservoir is proposed. The paraffins seems to be better pathfinders for the location of upflows than the aromatics. However the aromatics may, under certain circumstances, give better indications of the direction of the outflow of the geothermal system. It is thought that an upflow zone can be

  18. Kinetics of nonstationary chemiluminescence during the inhibited oxidation of hydrocarbons and determination of the rate constants for peroxy radical decay

    Energy Technology Data Exchange (ETDEWEB)

    Rusina, I.F.; Emanuel, N.M.; Gagarina, A.B.

    1986-05-01

    This paper presents the results of a theoretical analysis of the kinetics of the nonstationary inhibited chemiluminescence and suggests a method for determining the absolute value of the rate constants for the recombination of peroxy radicals and for their removal by reaction with an inhibitor. From the rate curve for the chemiluminescence in the nonstationary regime following the introduction of an inhibitor it is possible simultaneously and independently to determine the absolute values of the rate constants for recombination of the peroxy radicals and their destruction by the inhibitor. Equations are obtained for calculating the time to establish the quasistationary concentration of peroxy radicals and of radicals formed from the inhibitor, using known values of the constants.

  19. Bioavailability and biodegradation kinetics protocol for polycyclic aromatic hydrocarbons in soil to enhance bioremediation and to achieve environmentally acceptable endpoints during treatment

    Energy Technology Data Exchange (ETDEWEB)

    Tabak, H.H. [Environmental Protection Agency, Cincinnati, OH (United States); Govind, R.; Fu, C.; Gao, C. [Univ. of Cincinnati, OH (United States). Dept. of Chemical Engineering

    1995-12-31

    Bioremediation of polluted soil requires a fundamental understanding of biodegradation kinetics and the physicochemical factors that control the rate of biodegradation. A systematic multi-level indigenous microbiota, the transport and diffusivity parameters of soil polycyclic aromatic hydrocarbon (PAH) contaminants and oxygen limitation in freshly PAH spiked and PAH contaminated aged soil matrices. Abiotic adsorption and desorption experiments were conducted to obtain nonlinear isotherms described by the Freundlich isotherm equation. Detailed mathematical models were developed for the four bioreactors and abiotic adsorption and desorption studies together with cumulative oxygen uptake and carbon dioxide evolution data are used to derive the PAH contaminant and oxygen diffusivities in the freshly PAH spiked and PAH contaminated aged soil matrices. Studies included the use of microcosms to qualitatively assess the biodegradation rates and testing with radiolabeled compounds to determine mineralization. Studies with PAH contaminated Reilly Tar soils were undertaken to determine the effect of soil properties on the sequestering process that leads to diminished bioavailability; to evaluate the effect of chemical inducers, surfactants, nutrients, cometabolites, inoculum amendments and moisture content on the rate and extent of PAH biodegradation; and to establish the best attainable environmental endpoints for PAH pollutants in aged soils.

  20. Assessment and kinetics of soil phosphatase in Brazilian Savanna systems

    Directory of Open Access Journals (Sweden)

    ADÃO S. FERREIRA

    2016-06-01

    Full Text Available The activity and kinetics of soil phosphatases are important indicators to evaluate soil quality in specific sites such as the Cerrado (Brazilian Savanna. This study aimed to determine the activity and kinetic parameters of soil phosphatase in Cerrado systems. Soil phosphatase activity was assessed in samples of native Cerrado (NC, no-tillage (NT, conventional tillage (CT and pasture with Brachiaria brizantha (PBb and evaluated with acetate buffer (AB, tris-HCl buffer (TB, modified universal buffer (MUB and low MUB. The Michaelis-Menten equation and Eadie-Hofstee model were applied to obtain the kinetic parameters of soil phosphatase using different concentrations of p-nitrophenol phosphate (p-NPP. MUB showed the lowest soil phosphatase activity in all soils whereas AB in NC and NT presented the highest. Low MUB decreased interferences in the assessment of soil phosphatase activity when compared to MUB, suggesting that organic acids interfere on the soil phosphatase activity. In NC and NT, soil phosphatase activity performed with TB was similar to AB and low MUB. Km values from the Michaels-Menten equation were higher in NC than in NT, which indicate a lower affinity of phosphatase activity for the substrate in NC. Vmax values were also higher in NC than in NT. The Eadie-Hofstee model suggests that NC had more phosphatase isoforms than NT. The study showed that buffer type is of fundamental importance when assessing soil phosphatase activity in Cerrado soils.

  1. SOLID FUEL OF HYDROCARBON, WOOD AND AGRICULTURAL WASTE FOR LOCAL HEAT SUPPLY SYSTEMS

    Directory of Open Access Journals (Sweden)

    B. M. Khroustalev

    2017-01-01

    Full Text Available In Belarus oil refining and oil producing industries are paid close attention. On the background of the active maintaining the level of oil processing and volume of oil extraction in our country and in the countries of the Eurasian Economic Union there is a steady formation of hydrocarbon-containing waste; therefore recycling of the latter is an urgent task to improve the competitiveness of production. The most cost-effective way of using hydrocarbon waste is the conversion of it into power resources. In this case it is possible to obtain significant power-saving and economic effect of the combined use of a hydrocarbon, wood, agricultural and other combustible waste, meanwhile improving the ecological situation at the sites of waste storage and creating a solid fuel with the necessary energy and specified physical-and-chemical properties. A comprehensive solution of a recycling problem makes it possible to use as energy resources a lot of waste that has not found application in other technologies, to produce alternative multi-component fuel which structure meets environmental and energy requirement for local heating systems. In addition, the implementation of such technology will make it possible to reduce power consumption of enterprises of various kinds that consume fuel and will also increase the share of local fuels in the energy balance of a particular region.

  2. Numerical modelling of multicomponent LNAPL dissolution kinetics at residual saturation in a saturated subsurface system

    Indian Academy of Sciences (India)

    M Vasudevan; G Suresh Kumar; Indumathi M Nambi

    2014-12-01

    Characterization of aquifers contaminated by petroleum hydrocarbons is limited by the use of dissolution mass transfer correlations developed for single compounds without considering the effects of the mass transfer limitations in presence of other components. A one-dimensional implicit numerical model is developed for the coupled mass transfer and transport processes and the results are analysed using existing mass transfer correlations for better understanding of the single and multicomponent dissolution processes. Themass transfer coefficient in the multicomponent system is found to be more nonlinear and extending with changing slope, unlike the exponential reduction for single compound system. During the initial phase, the dissolution rate of a soluble compound is very high due to the high concentration gradient, and as dissolution progresses, its effective solubility decreases with change in mole fraction. At higher pore volumes, the mole fractions of lower solubility fractions increase which can result in higher effective solubility. The kinetics of interphase mass transfer by dissolution and sorption is favoured by coupled biodegradation. However, mass transfer limitation for more soluble compounds under the conditions of low residual saturation and low mole fraction is observed to be due to low dissolution rate coefficient rather than decreasing concentration gradient.

  3. A Detailed Chemical Kinetic Reaction Mechanism for n-Alkane Hydrocarbons From n-Octane to n-Hexadecane

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C K; Pitz, W J; Herbinet, O; Curran, H J; Silke, E J

    2008-02-08

    Detailed chemical kinetic reaction mechanisms have been developed to describe the pyrolysis and oxidation of nine n-alkanes larger than n-heptane, including n-octane (n-C{sub 8}H{sub 18}), n-nonane (n-C{sub 9}H{sub 20}), n-decane (n-C{sub 10}H{sub 22}), n-undecane (n-C{sub 11}H{sub 24}), n-dodecane (n-C{sub 12}H{sub 26}), n-tridecane (n-C{sub 13}H{sub 28}), n-tetradecane (n-C{sub 14}H{sub 30}), n-pentadecane (n-C{sub 15}H{sub 32}), and n-hexadecane (n-C{sub 16}H{sub 34}). These mechanisms include both high temperature and low temperature reaction pathways. The mechanisms are based on our previous mechanisms for the primary reference fuels n-heptane and iso-octane, using the reaction class mechanism construction first developed for n-heptane. Individual reaction class rules are as simple as possible in order to focus on the parallelism between all of the n-alkane fuels included in the mechanisms, and these mechanisms will be refined further in the future to incorporate greater levels of accuracy and predictive capability. These mechanisms are validated through extensive comparisons between computed and experimental data from a wide variety of different sources. In addition, numerical experiments are carried out to examine features of n-alkane combustion in which the detailed mechanisms can be used to compare reactivities of different n-alkane fuels. The mechanisms for all of these n-alkanes are presented as a single detailed mechanism, which can be edited to produce efficient mechanisms for any of the n-alkanes included, and the entire mechanism, with supporting thermochemical and transport data, together with an explanatory glossary explaining notations and structural details, will be available for download from our web page.

  4. A Detailed Chemical Kinetic Reaction Mechanism for n-Alkane Hydrocarbons from n-Octane to n-Hexadecane

    Energy Technology Data Exchange (ETDEWEB)

    Westbrook, C K; Pitz, W J; Herbinet, O; Silke, E J; Curran, H J

    2007-09-25

    Detailed chemical kinetic reaction mechanisms have been developed to describe the pyrolysis and oxidation of the n-alkanes, including n-octane (n-C{sub 8}H{sub 18}), n-nonane (n-C{sub 9}H{sub 20}), n-decane (n-C{sub 10}H{sub 22}), n-undecane (n-C{sub 11}H{sub 24}), n-dodecane (n-C{sub 12}H{sub 26}), n-tridecane (n-C{sub 13}H{sub 28}), n-tetradecane (n-C{sub 14}H{sub 30}), n-pentadecane (n-C{sub 15}H{sub 32}), and n-hexadecane (n-C{sub 16}H{sub 34}). These mechanisms include both high temperature and low temperature reaction pathways. The mechanisms are based on previous mechanisms for n-heptane, using the same reaction class mechanism construction developed initially for n-heptane. Individual reaction class rules are as simple as possible in order to focus on the parallelism between all of the n-alkane fuels included in the mechanisms, and there is an intent to develop these mechanisms further in the future to incorporate greater levels of accuracy and predictive capability. Several of these areas for improvement are identified and explained in detail. These mechanisms are validated through comparisons between computed and experimental data from as many different sources as possible. In addition, numerical experiments are carried out to examine features of n-alkane combustion in which the detailed mechanisms can be used to compare processes in all of the n-alkane fuels. The mechanisms for all of these n-alkanes are presented as a single detailed mechanism, which can be edited to produce efficient mechanisms for any of the n-alkanes included, and the entire mechanism, with supporting thermochemical and transport data, together with an explanatory glossary explaining notations and structural details, will be available on our web page when the paper is accepted for publication.

  5. Isotope reversals in hydrocarbon gases of natural shale systems and well head production data

    Energy Technology Data Exchange (ETDEWEB)

    Berner, U.; Schloemer, S.; Stiller, E. [Bundesanstalt fuer Geowissenschaften und Rohstoffe (BGR), Hannover (Germany); Marquardt, D. [Rijksuniversiteit Utrecht (Netherlands)

    2013-08-01

    Relationships between gas geochemical signatures and the thermal maturity of source rocks containing aquatic organic matter are based on on pyrolysis experiments and have been successfully used in conventional hydrocarbon exploration since long. We demonstrate how these models can be applied to the evaluation of unconventional shale resources. For this purpose hydrocarbon gases have been extracted from low and high mature source rocks (type II kerogens) using laboratory desorption techniques. We determined the molecular composition of the gases as well as the carbon isotope ratios of methane to propane. In the extracted gases we observe an increase of {sup 13}C content in methane with increasing dry gas ratio (C1/{Sigma}C1-6). The carbon isotope ratios of ethane and propane initially increase with increasing dryness but start to become isotopically lighter above a dry gas ratio of 0.8. We show that oil-to-gas cracking explains the observed gas geochemical data, and that mixing between gases from different processes is a key factor to describe natural hydrocarbon systems of shales. However, data from published case studies using well head gases which show 'isotope roll-over' effects indicate that the isotopic reversal observed in well head samples deviate from those observed in natural shale systems in a fundamental way. We show that isotope reversals related to well head gases are best explained by an additional isotope fractionation effect induced through hydraulic fracturing and gas migration from the shale to the well head. Although, this induced isotope fractionation is an artifact which obscures isotopic information of natural systems to a large extend, we suggest a simple classification scheme which allows distinguishing between hot and cool spot areas using well head or mud line gas data. (orig.)

  6. Kinetic Theory of the Quantum Field Systems With Unstable Vacuum

    CERN Document Server

    Smolyansky, S A; Prozorkevich, A V

    2003-01-01

    The description of quantum field systems with meta-stable vacuum is motivated by studies of many physical problems (the decay of disoriented chiral condensate, the resonant decay of CP-odd meta-stable states, self-consistent model of QGP pre-equilibrium evolution, the phase transition problem in the systems with broken symmetry etc). A non-perturbative approach based on the kinetic description within the framework of the quasi-particle representation was proposed here. We restrict ourselves to scalar field theory with potentials of polynomial type. The back reaction mechanism, i.e. the particle production influence on background field is also discussed. Using the oscillator representation, we derive the generalized kinetic equation with non-pertrubative source term for description of particle-antiparticle creation under action of background field and equation of motion for it. As an illustrative example we consider one-component scalar theory with double-well potential. On this example, we study some features...

  7. Slag founding: kinetic study and election of a grinding system

    Directory of Open Access Journals (Sweden)

    Salas Vinent, M. E.

    2001-06-01

    Full Text Available Here we offer results obtained in laboratories and industry, concerning the kinetic study of steelfounding in cement manufacture. We choose the most suitable grinding system, valuing also its economical and environmental repercussion. The obtained results indicated that the kinetic method is extremely useful to solve the practical problems in the conception and design of grinding systems, and it is also a speed and the inverted bolting-rell gap almost like a Arrhenius equation.

    Se presentan resultados logrados a escala de laboratorio e industrial referidos al estudio cinético de las escorias de fundición de aceros para la producción de cementos. Se realiza la elección del sistema de molienda más adecuado, valorando además el efecto económico y medio ambiental del mismo. De los resultados obtenidos se concluye que el método cinético resulta de extrema utilidad en la solución de problemas prácticos para la concepción y diseño de sistemas de molienda, amén de que en el plano teórico resulta una novedad la correlación encontrada entre la constante de velocidad de molienda y el inverso de la abertura del tamiz de modo similar a la ecuación de Arrhenius.

  8. The Detector System for the Stratospheric Kinetic Inductance Polarimeter (SKIP)

    CERN Document Server

    Johnson, B R; Araujo, D; Bradford, K J; Chapman, D; Didier, J; Doyle, S; Eriksen, H K; Flanigan, D; Groppi, C; Hillbrand, S; Jones, G; Limon, M; Mauskopf, P; McCarrick, H; Miller, A; Mroczkowski, T; Reichborn-Kjennerud, B; Smiley, B; Sobrin, J; Wehus, I K; Zmuidzinas, J

    2013-01-01

    We discuss the detector system for the Stratospheric Kinetic Inductance Polarimeter (SKIP). SKIP is a proposed balloon-borne experiment designed to study the cosmic microwave background, the cosmic infrared background and Galactic dust emission by observing 1133 square degrees of sky in the Northern Hemisphere with launches from Kiruna, Sweden. The instrument contains 2317 single-polarization, horn-coupled, aluminum lumped-element kinetic inductance detectors (LEKIDs). The LEKIDs will be maintained at 100 mK with an adiabatic demagnetization refrigerator. The polarimeter operates in two configurations, one sensitive to a spectral band centered on 150 GHz and the other sensitive to 260 and 350 GHz bands. The detector readout system is based on the ROACH-1 board, and the detectors will be biased below 300 MHz. The detector array is fed by an F/2.4 crossed-Dragone telescope with a 500 mm aperture yielding a 15 arcmin FWHM beam at 150 GHz. To minimize detector loading and maximize sensitivity, the entire optical ...

  9. Analytical system for stable carbon isotope measurements of low molecular weight (C2-C6 hydrocarbons

    Directory of Open Access Journals (Sweden)

    T. Röckmann

    2011-06-01

    Full Text Available We present setup, testing and initial results from a new automated system for stable carbon isotope ratio measurements on C2 to C6 atmospheric hydrocarbons. The inlet system allows analysis of trace gases from air samples ranging from a few liters for urban samples and samples with high mixing ratios, to many tens of liters for samples from remote unpolluted regions with very low mixing ratios. The centerpiece of the sample preparation is the separation trap, which is used to separate CO2 and methane from the compounds of interest. The main features of the system are (i the capability to sample up to 300 l of air, (ii long term (since May 2009 operational δ13C accuracy levels in the range 0.3–0.8 ‰ (1-σ, and (iii detection limits of order 1.5–2.5 ngC (collected amount of substance for all reported compounds. The first application of this system was the analysis of 21 ambient air samples taken during 48 h in August 2009 in Utrecht, the Netherlands. Results obtained are generally in good agreement with those from similar urban ambient air studies. Short sample intervals allowed by the design of the instrument help to illustrate the complex diurnal behavior of hydrocarbons in an urban environment, where diverse sources, dynamical processes, and chemical reactions are present.

  10. Thermodynamic analysis of hydrocarbon refrigerants-based ethylene BOG re-liquefaction system

    Science.gov (United States)

    Beladjine, Boumedienne M.; Ouadha, Ahmed; Addad, Yacine

    2016-09-01

    The present study aims to make a thermodynamic analysis of an ethylene cascade re-liquefaction system that consists of the following two subsystems: a liquefaction cycle using ethylene as the working fluid and a refrigeration cycle operating with a hydrocarbon refrigerant. The hydrocarbon refrigerants considered are propane (R290), butane (R600), isobutane (R600a), and propylene (R1270). A computer program written in FORTRAN is developed to compute parameters for characteristic points of the cycles and the system's performance, which is determined and analyzed using numerical solutions for the refrigerant condensation temperature, temperature in tank, and temperature difference in the cascade condenser. Results show that R600a gives the best performance, followed by (in order) R600, R290, and R1270. Furthermore, it is found that an increase in tank temperature improves system performance but that an increase in refrigerant condensation temperature causes deterioration. In addition, it is found that running the system at a low temperature difference in the cascade condenser is advantageous.

  11. Cure Reaction Kinetics of Low Pressure Sheet Molding Compound System Thickened by Crystalline Polymer

    Institute of Scientific and Technical Information of China (English)

    QIN Yan; LIU Haihua; HUANG Zhixiong; MEI Qilin

    2007-01-01

    Several kinetic models for unsaturated polyester cure reaction and some existing parameter estimation techniques of these models were introduced. Correlated kinetic parameters and kinetic equations of the autocatalytic empirical kinetic model of LPSMC system were determined by using isothermal DSC to scan the system which was thickened by crystalline polymer (PEG-MAH). Through using a serial curing degree of the system to validate the model, the experimental results were basically identical with the predictions of the autocatalytic empirical kinetic model. This model could provide a theoretical reference to the determination of molding techniques of low pressure SMC.

  12. A wearable system for multi-segment foot kinetics measurement.

    Science.gov (United States)

    Rouhani, H; Favre, J; Crevoisier, X; Aminian, K

    2014-05-01

    This study aims to design a wearable system for kinetics measurement of multi-segment foot joints in long-distance walking and to investigate its suitability for clinical evaluations. The wearable system consisted of inertial sensors (3D gyroscopes and 3D accelerometers) on toes, forefoot, hindfoot, and shank, and a plantar pressure insole. After calibration in a laboratory, 10 healthy elderly subjects and 12 patients with ankle osteoarthritis walked 50m twice wearing this system. Using inverse dynamics, 3D forces, moments, and power were calculated in the joint sections among toes, forefoot, hindfoot, and shank. Compared to those we previously estimated for a one-segment foot model, the sagittal and transverse moments and power in the ankle joint, as measured via multi-segment foot model, showed a normalized RMS difference of less than 11%, 14%, and 13%, respectively, for healthy subjects, and 13%, 15%, and 14%, for patients. Similar to our previous study, the coronal moments were not analyzed. Maxima-minima values of anterior-posterior and vertical force, sagittal moment, and power in shank-hindfoot and hindfoot-forefoot joints were significantly different between patients and healthy subjects. Except for power, the inter-subject repeatability of these parameters was CMC>0.90 for healthy subjects and CMC>0.70 for patients. Repeatability of these parameters was lower for the forefoot-toes joint. The proposed measurement system estimated multi-segment foot joints kinetics with acceptable repeatability but showed difference, compared to those previously estimated for the one-segment foot model. These parameters also could distinguish patients from healthy subjects. Thus, this system is suggested for outcome evaluations of foot treatments.

  13. Design and Testing of a Labview- Controlled Catalytic Packed- Bed Reactor System For Production of Hydrocarbon Fuels

    Energy Technology Data Exchange (ETDEWEB)

    Street, J.; Yu, F.; Warnock, J.; Wooten, J.; Columbus, E.; White, M. G.

    2012-05-01

    Gasified woody biomass (producer gas) was converted over a Mo/H+ZSM-5 catalyst to produce gasolinerange hydrocarbons. The effect of contaminants in the producer gas showed that key retardants in the system included ammonia and oxygen. The production of gasoline-range hydrocarbons derived from producer gas was studied and compared with gasoline-range hydrocarbon production from two control syngas mixes. Certain mole ratios of syngas mixes were introduced into the system to evaluate whether or not the heat created from the exothermic reaction could be properly controlled. Contaminant-free syngas was used to determine hydrocarbon production with similar mole values of the producer gas from the gasifier. Contaminant-free syngas was also used to test an ideal contaminant-free synthesis gas situation to mimic our particular downdraft gasifier. Producer gas was used in this study to determine the feasibility of using producer gas to create gasoline-range hydrocarbons on an industrial scale using a specific Mo/H+ZSM-5 catalyst. It was determined that after removing the ammonia, other contaminants poisoned the catalyst and retarded the hydrocarbon production process as well.

  14. Reaction kinetics of fluorite in flow systems and surface chemistry

    Institute of Scientific and Technical Information of China (English)

    张荣华; 胡书敏

    1996-01-01

    The kinetic experiments of fluorite in water-HCl solution in an open-flow system at the temperatures ≤100℃ reveal that the variation of flow rate (U) can change the reaction rate orders from 0 to 2 or higher. In the far from equilibrium systems, the dissolution rates of fluorite in aqueous solutions have a zero order.The reaction rates are controlled by pH values of input solutions. In fact, the reaction rates are related to the concentrations of the active sites occupied by H+ on fluorite surface [SOH]. X-ray photospectroscopy observations on fluorite surface before and after reaction indicate that surface chemical processes control the reaction rates: Cl- cations attach on and enter into surface of fluorite besides H+ when fluorites react with HCl solutions, which affect the reaction rates.

  15. Method of preparing and utilizing a catalyst system for an oxidation process on a gaseous hydrocarbon stream

    Science.gov (United States)

    Berry, David A; Shekhawat, Dushyant; Smith, Mark; Haynes, Daniel

    2013-07-16

    The disclosure relates to a method of utilizing a catalyst system for an oxidation process on a gaseous hydrocarbon stream with a mitigation of carbon accumulation. The system is comprised of a catalytically active phase deposited onto an oxygen conducting phase, with or without supplemental support. The catalytically active phase has a specified crystal structure where at least one catalytically active metal is a cation within the crystal structure and coordinated with oxygen atoms within the crystal structure. The catalyst system employs an optimum coverage ratio for a given set of oxidation conditions, based on a specified hydrocarbon conversion and a carbon deposition limit. Specific embodiments of the catalyst system are disclosed.

  16. Thermodynamic Analysis of Hydrocarbon Refrigerants-Based Ethylene BOG Re-liquefaction System

    Institute of Scientific and Technical Information of China (English)

    Boumedienne M Beladjine; Ahmed Ouadha; and Yacine Addad

    2016-01-01

    The present study aims to make a thermodynamic analysis of an ethylene cascade re-liquefaction system that consists of the following two subsystems: a liquefaction cycle using ethylene as the working fluid and a refrigeration cycle operating with a hydrocarbon refrigerant. The hydrocarbon refrigerants considered are propane (R290), butane (R600), isobutane (R600a), and propylene (R1270). A computer program written in FORTRAN is developed to compute parameters for characteristic points of the cycles and the system’s performance, which is determined and analyzed using numerical solutions for the refrigerant condensation temperature, temperature in tank, and temperature difference in the cascade condenser. Results show that R600a gives the best performance, followed by (in order) R600, R290, and R1270. Furthermore, it is found that an increase in tank temperature improves system performance but that an increase in refrigerant condensation temperature causes deterioration. In addition, it is found that running the system at a low temperature difference in the cascade condenser is advantageous.

  17. Conversion of syngas to liquid hydrocarbons over a two-component (Cr{sub 2}O{sub 3}-ZnO and ZSM-5 zeolite) catalyst: kinetic modelling and catalyst deactivation

    Energy Technology Data Exchange (ETDEWEB)

    Erena, J.; Arandes, J.M.; Bilbao, J.; Gayubo, A.G. [Universidad del Pais Vasco, Bilbao (Spain). Dept. de Ingeneria Quimica; De Lasa, H.I. [University of Western Ontario, London, ONT (Canada). Chemical Reactor Engineering Centre

    2000-05-01

    The present study describes the kinetics of syngas transformation into liquid hydrocarbons (boiling point in the gasoline range) using as catalyst a mixture of a metallic component, Cr{sub 2}O{sub 3}-ZnO, and of an acidic component, ZSM-5 zeolite. Experimental results were obtained in an isothermal fixed-bed integral reactor. The validity of several kinetic models, available for methanol synthesis, is analysed and modifications are proposed. These changes involve a rate equation with a CO{sub 2} concentration-dependent term. Catalyst deactivation is also evaluated and the effect of the operating conditions on coke deposition is established. Moreover, the rate of CO conversion and the change of catalytic activity with time-on-stream were described using a kinetic model showing a weak influence of temperature. (Author)

  18. Kinetic equation for strongly interacting dense Fermi systems

    CERN Document Server

    Lipavsky, P; Spicka, V

    2001-01-01

    We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and non-local picture of binary collisions. The resulting kinetic equation is of the Boltzmann type, and it represents an interpolation between the theory of transport in metals and the theory of moderately dense gases. The free motion of particles is renormalised by various mean field and mass corrections in the spirit of Landau's quasiparticles in metals. The collisions are non-local in the spirit of Enskog's theory of non-ideal gases. The collisions are moreover non-instant, a feature which is absent in the theory of gases, but which is shown to be important for dense Fermi systems. In spite of its formal complexity, the presented theory has a simple implementation within the Monte-Carlo simulation schemes. Applications in nuclear physics are given for heavy-ion reactions and th...

  19. Degradation Kinetics of Petroleum Contaminants in Soil-Water Systems

    Institute of Scientific and Technical Information of China (English)

    ZHENG Xilai; WANG Bingchen; LI Yuying; XIA Wenxiang

    2004-01-01

    On the basis of site investigation and sample collection of petroleum contaminants in the soil-water-crop system in the Shenyang-Fushun sewage irrigation area, the physical-chemical-biological compositions of the unsaturated zone is analyzed systematically in this paper. At the same time, the degradation kinetics of residual and aqueous oils is determined through biodegradation tests. The studies show that dominant microorganisms have been formed in the soils after long-term sewage irrigation. The microorganisms mainly include bacteria, and a few of fungus and actinomycetes.After a 110-days' biodegradation test, the degradation rate of residual oil is 9.74%-10.63%, while the degradation rate of aqueous oil reaches 62.43%. This indicates that the degradation rate of low-carbon aqueous oil is higher than that of highcarbon residual oil. In addition, although microbial degradation of petroleum contaminants in soils is suitable to the firstorder kinetics equation, the half-lives of aqueous oil, No. 20 heavy diesel and residual oil in the surface soils (L2-1, S1-1 and X1-1) are 1732 h, 3465 h and 17325 h, respectively.

  20. Kinetics of Methane Hydrate Formation in Pure Water and Inhibitor Containing Systems

    Institute of Scientific and Technical Information of China (English)

    QIUJunhong; GUOTianmin

    2002-01-01

    Kinetic data of methane hydrate formation in the presence of pure water,brines with single salt and mixed salts,and aqueous solutions of ethylene glycol(EG) and salt+EG were measured.A new kinetic model of hydrate formation for the methane+water systems was developed based on a four-step formation mechanism and reaction kinetic approach.The proposed kinetic model predicts the kinetic behavior of methane hydrate formation in pure water with good accuracy.The feasibility of extending the kenetic model of salt(s) and EG containing systems was explored.

  1. Laser Spectrometric Measurement System for Local Express Diagnostics of Flame at Combustion of Liquid Hydrocarbon Fuels

    Science.gov (United States)

    Kobtsev, V. D.; Kozlov, D. N.; Kostritsa, S. A.; Smirnov, V. V.; Stel'makh, O. M.; Tumanov, A. A.

    2016-03-01

    A laboratory laser spectrometric measurement system for investigation of spatial distributions of local temperatures in a flame at combustion of vapors of various liquid hydrocarbon fuels in oxygen or air at atmospheric pressure is presented. The system incorporates a coherent anti-Stokes Raman spectrometer with high spatial resolution for local thermometry of nitrogen-containing gas mixtures in a single laser shot and a continuous operation burner with a laminar diffusion flame. The system test results are presented for measurements of spatial distributions of local temperatures in various flame zones at combustion of vapor—gas n-decane/nitrogen mixtures in air. Its applicability for accomplishing practical tasks in comparative laboratory investigation of characteristics of various fuels and for research on combustion in turbulent flames is discussed.

  2. Pattern Formation and Growth Kinetics in Eutectic Systems

    Energy Technology Data Exchange (ETDEWEB)

    Teng, Jing [Iowa State Univ., Ames, IA (United States)

    2007-01-01

    Growth patterns during liquid/solid phase transformation are governed by simultaneous effects of heat and mass transfer mechanisms, creation of new interfaces, jump of the crystallization units from liquid to solid and their rearrangement in the solid matrix. To examine how the above processes influence the scale of microstructure, two eutectic systems are chosen for the study: a polymeric system polyethylene glycol-p-dibromobenzene (PEG-DBBZ) and a simple molecular system succinonitrile (SCN)-camphor. The scaling law for SCN-camphor system is found to follow the classical Jackson-Hunt model of circular rod eutectic, where the diffusion in the liquid and the interface energy are the main physics governing the two-phase pattern. In contrast, a significantly different scaling law is observed for the polymer system. The interface kinetics of PEG phase and its solute concentration dependence thus have been critically investigated for the first time by directional solidification technique. A model is then proposed that shows that the two-phase pattern in polymers is governed by the interface diffusion and the interface kinetics. In SCN-camphor system, a new branch of eutectic, elliptical shape rodl, is found in thin samples where only one layer of camphor rods is present. It is found that the orientation of the ellipse can change from the major axis in the direction of the thickness to the direction of the width as the velocity and/or the sample thickness is decreased. A theoretical model is developed that predicts the spacing and orientation of the elliptical rods in a thin sample. The single phase growth patterns of SCN-camphor system were also examined with emphasis on the three-dimensional single cell and cell/dendrite transition. For the 3D single cell in a capillary tube, the entire cell shape ahead of the eutectic front can be described by the Saffmann-Taylor finger only at extremely low growth rate. A 3D directional solidification model is developed to

  3. Mass independent kinetic energy reducing inlet system for vacuum environment

    Science.gov (United States)

    Reilly, Peter T. A. [Knoxville, TN

    2010-12-14

    A particle inlet system comprises a first chamber having a limiting orifice for an incoming gas stream and a micrometer controlled expansion slit. Lateral components of the momentum of the particles are substantially cancelled due to symmetry of the configuration once the laminar flow converges at the expansion slit. The particles and flow into a second chamber, which is maintained at a lower pressure than the first chamber, and then moves into a third chamber including multipole guides for electromagnetically confining the particle. The vertical momentum of the particles descending through the center of the third chamber is minimized as an upward stream of gases reduces the downward momentum of the particles. The translational kinetic energy of the particles is near-zero irrespective of the mass of the particles at an exit opening of the third chamber, which may be advantageously employed to provide enhanced mass resolution in mass spectrometry.

  4. PHASE EQUILIBRIA FOR BINARY SYSTEMS CONTAINING IONIC LIQUID WITH WATER OR HYDROCARBONS

    Directory of Open Access Journals (Sweden)

    Dheiver Santos

    2015-12-01

    Full Text Available Abstract In this work, the mutual solubilities of sets of ionic liquids ([CnMIM] [TF2N] (n = 4, 8, 12, [C4PY] [TF2N], [C8MIM] [OTF] and organic compounds (heptane, o-xylene, toluene, or water are investigated. The experimental data measured for these systems were used to adjust the binary interaction parameters between their components for the Non-Random Two Liquid (NRTL model. The results showed that the solubility increased with temperature, with high hygroscopicity (10-1 in terms of mole fraction of the ILs, low interactions with aliphatic hydrocarbons, high interactions with aromatic hydrocarbons and the presence of a lower critical solution temperature (LCST. In addition, this study is the first to show that [C12MIM] [TF2N] is completely soluble in toluene and ortho-xylene between 273.15 and 373.15 K at 1 bar. The average deviations related to the mole fraction between the experimental and calculated values by the NRTL were less than 2.4%.

  5. Enhanced bioremediation of hydrocarbon-contaminated soil using pilot-scale bioelectrochemical systems.

    Science.gov (United States)

    Lu, Lu; Yazdi, Hadi; Jin, Song; Zuo, Yi; Fallgren, Paul H; Ren, Zhiyong Jason

    2014-06-15

    Two column-type bioelectrochemical system (BES) modules were installed into a 50-L pilot scale reactor packed with diesel-contaminated soils to investigate the enhancement of passive biodegradation of petroleum compounds. By using low cost electrodes such as biochar and graphite granule as non-exhaustible solid-state electron acceptors, the results show that 82.1-89.7% of the total petroleum hydrocarbon (TPH) was degraded after 120 days across 1-34 cm radius of influence (ROI) from the modules. This represents a maximum of 241% increase of biodegradation compared to a baseline control reactor. The current production in the BESs correlated with the TPH removal, reaching the maximum output of 70.4 ± 0.2 mA/m(2). The maximum ROI of the BES, deducting influence from the baseline natural attenuation, was estimated to be more than 90 cm beyond the edge of the reactor (34 cm), and exceed 300 cm should a non-degradation baseline be used. The ratio of the projected ROI to the radius of BES (ROB) module was 11-12. The results suggest that this BES can serve as an innovative and sustainable technology for enhanced in situ bioremediation of petroleum hydrocarbons in large field scale, with additional benefits of electricity production and being integrated into existing field infrastructures.

  6. Geophysical Monitoring of Hydrocarbon-Contaminated Soils Remediated with a Bioelectrochemical System.

    Science.gov (United States)

    Mao, Deqiang; Lu, Lu; Revil, André; Zuo, Yi; Hinton, John; Ren, Zhiyong Jason

    2016-08-01

    Efficient noninvasive techniques are desired for monitoring the remediation process of contaminated soils. We applied the direct current resistivity technique to image conductivity changes in sandbox experiments where two sandy and clayey soils were initially contaminated with diesel hydrocarbon. The experiments were conducted over a 230 day period. The removal of hydrocarbon was enhanced by a bioelectrochemical system (BES) and the electrical potentials of the BES reactors were also monitored during the course of the experiment. We found that the variation in electrical conductivity shown in the tomograms correlate well with diesel removal from the sandy soil, but this is not the case with the clayey soil. The clayey soil is characterized by a larger specific surface area and therefore a larger surface conductivity. In sandy soil, the removal of the diesel and products from degradation leads to an increase in electrical conductivity during the first 69 days. This is expected since diesel is electrically insulating. For both soils, the activity of BES reactors is moderately imaged by the inverted conductivity tomogram of the reactor. An increase in current production by electrochemically active bacteria activity corresponds to an increase in conductivity of the reactor.

  7. Expert system for the reliability assessment of hydro-carbon transporting pipelines

    Energy Technology Data Exchange (ETDEWEB)

    Lukacs, J.; Nagy, G.; Toeroek, I. [Department of Mechanical Technology, University of Miskolc, Miskolc-Egyetemvaros (Hungary)

    1998-12-31

    Safety operation, condition monitoring, periodical inspection and rehabilitation of high-pressure hydro-carbon transporting pipelines are a complex problem. To answer arising questions is inconceivable without technical-critical evaluation of defects - originated during manufacturing or operation - can be found on the pipeline. This evaluation must be in line with requirements of our age, i.e. it has to assert such concept of which basis is not the `possible worst` but the `just happening wrong`. Solving these problems without application of computer resources is inconceivable in our time. The final purpose of the solution is the expert system and among the components of the expert system primarily the development of the knowledge base is needed. The paper demonstrates a possible structure of the knowledge base, furthermore its fundamental elements and their contents (defect types, evaluation possibilities of defects, categorisation of pipelines) and summaries the prospective advantages of its application. (orig.) 27 refs.

  8. MBBR system performance improvement for petroleum hydrocarbon removal using modified media with activated carbon.

    Science.gov (United States)

    Sayyahzadeh, Amir Hossein; Ganjidoust, Hossein; Ayati, Bita

    2016-01-01

    Moving bed biofilm reactor (MBBR) system has a successful operation in the treatment of different types of wastewater. Since the media, i.e. the place of growth and formation of biofilm, play the main role in the treatment in this system, MBBR systems were operated in the present research with modified Bee-cell media. Activated carbon granules of almond or walnut shells were placed in media pores to improve the treatment of refinery oil wastewater and their operation with MBBR system was compared with the conventional Bee-cell media. In these experiments, the effects of organic loading rate, hydraulic retention time (HRT), media filling ratio (MFR), and activated carbon concentration (ACC) used in the media were investigated on the operation of MBBR systems. The analysis of results estimated the optimal values of HRT, MFR, and ACC used in the media between the studied levels, being equal to 22 h, 50%, and 7.5 g/L, respectively. Under these conditions, total petroleum hydrocarbons removal efficiencies for MBBR systems using Bee-cell media with carbon of almond, carbon of walnut shells, and a carbon-free system were 95 ± 1.17%, 91 ± 1.11%, and 57 ± 1.7%, respectively, which confirms the adsorption ability of systems with the media containing activated carbon in the removal of petroleum compounds from wastewater.

  9. Ecopiling: a combined phytoremediation and passive biopiling system for remediating hydrocarbon impacted soils at field scale.

    Science.gov (United States)

    Germaine, Kieran J; Byrne, John; Liu, Xuemei; Keohane, Jer; Culhane, John; Lally, Richard D; Kiwanuka, Samuel; Ryan, David; Dowling, David N

    2014-01-01

    Biopiling is an ex situ bioremediation technology that has been extensively used for remediating a wide range of petrochemical contaminants in soils. Biopiling involves the assembling of contaminated soils into piles and stimulating the biodegrading activity of microbial populations by creating near optimum growth conditions. Phytoremediation is another very successful bioremediation technique and involves the use of plants and their associated microbiomes to degrade, sequester or bio-accumulate pollutants from contaminated soil and water. The objective of this study was to investigate the effectiveness of a combined phytoremediation/biopiling system, termed Ecopiling, to remediate hydrocarbon impacted industrial soil. The large scale project was carried out on a sandy loam, petroleum impacted soil [1613 mg total petroleum hydrocarbons (TPHs) kg(-1) soil]. The contaminated soil was amended with chemical fertilizers, inoculated with TPH degrading bacterial consortia and then used to construct passive biopiles. Finally, a phyto-cap of perennial rye grass (Lolium perenne) and white clover (Trifolium repens) was sown on the soil surface to complete the Ecopile. Monitoring of important physico-chemical parameters was carried out at regular intervals throughout the trial. Two years after construction the TPH levels in the petroleum impacted Ecopiles were below detectable limits in all but one subsample (152 mg TPH kg(-1) soil). The Ecopile system is a multi-factorial bioremediation process involving bio-stimulation, bio-augmentation and phytoremediation. One of the key advantages to this system is the reduced costs of the remediation process, as once constructed, there is little additional cost in terms of labor and maintenance (although the longer process time may incur additional monitoring costs). The other major advantage is that many ecological functions are rapidly restored to the site and the process is esthetically pleasing.

  10. Ecopiling: A combined Phytoremediation and Passive Biopiling System for Remediating Hydrocarbon Impacted Soils at Field Scale

    Directory of Open Access Journals (Sweden)

    Kieran J Germaine

    2015-01-01

    Full Text Available Biopiling is an ex situ bioremediation technology that has been extensively used for remediating a wide range of petrochemical contaminants in soils. Biopiling involves the assembling of contaminated soils into piles and stimulating the biodegrading activity of microbial populations by creating near optimum growth conditions. Phytoremediation is another very successful bioremediation technique and involves the use of plants and their associated microbiomes to degrade, sequester or bio-accumulate pollutants from contaminated soil and water. The objective of this study was to investigate the effectiveness of a combined phytoremediation/biopiling system, termed Ecopiling, to remediate hydrocarbon impacted industrial soil. The large scale project was carried out on a sandy loam, petroleum impacted soil (1613 mg Total Petroleum Hydrocarbons (TPH kg-1 soil. The contaminated soil was amended with chemical fertilisers, inoculated with TPH degrading bacterial consortia and then used to construct passive biopiles. Finally, a phyto-cap of perennial rye grass (Lolium multiflorum and white clover (Trifolium repens was sown on the soil surface to complete the Ecopile. Monitoring of important physico-chemical parameters was carried out at regular intervals throughout the trial. Two years after construction the TPH levels in the petroleum impacted Ecopiles were below detectable limits in all but 1 subsample (152mg TPH kg-1 soil. The Ecopile system is a multi-factorial bioremediation process involving bio-stimulation, bio-augmentation and phytoremediation. One of the key advantages to this system is the reduced costs of the remediation process, as once constructed, there is little additional cost in terms of labour and maintenance (although the longer process time may incur additional monitoring costs. The other major advantage is that many ecological functions are rapidly restored to the site and the process is aesthetically pleasing.

  11. Development of Buoy Mounted Hydrocarbon Vapor Sensors for Use in Local Area Pollution Surveillance Systems

    Science.gov (United States)

    1975-07-01

    PNP transistor as hydrocarbon vapor sensor . . . . 3. Hot wire sensors for hydrocarbons 4. Suitability of an lonlzatlon sensor for... PNP transistors , (A) a radioactive ionlzatlon sensor, and (5) the Taguchl semiconductor gas sensor, TGS. Later, the Esso piezoelectric oll-on- water...sensors with coating 12 showed some promise as ammonia vapor sensors. 2. PNP transistor as hydrocarbon vapor sensor; Limited studies have been made

  12. Development of a system for "in situ" determination of chlorinated hydrocarbons in groundwater

    OpenAIRE

    Boutsiadou, Xanthippe; Hunkeler, Daniel

    2012-01-01

    Volatile organic compounds (VOCs), and especially chlorinated hydrocarbons, are common groundwater contaminants. Efficient monitoring that can be conducted directly in the field is needed to detect a possible pollution by organic contaminants such as chlorinated hydrocarbons. The general aim of this project is to develop a portable instrument for the in situ measurement of chlorinated hydrocarbons in groundwater. The instrument relies on the transfer of volatile organic compounds to the gas p...

  13. Hydrocarbon fuel processing of micro solid oxide fuel cell systems[Dissertation 17455

    Energy Technology Data Exchange (ETDEWEB)

    Stutz, M. J.

    2007-07-01

    The scope of this thesis is the numerical and experimental investigation of the fuel processing of a micro solid oxide fuel cell (SOFC) running on hydrocarbon fuel. The goal is to enhance the overall system efficiency by optimization of the reforming process in the steady state and the improvement of the start-up process. Micro SOFC are a potential alternative to the currently used batteries in portable devices. Liquid butane in a cartridge could be the energy source. This dissertation is focused on the fuel processing of the system, namely the reforming and post-combusting processes. The reformer converts the hydrocarbon fuel to a hydrogen rich gas that can be utilized by the SOFC. The post-combustor depletes the toxic and/or explosive gases before leaving the exhaust. Chapter One presents a short introduction to the field of hydrocarbon fuel processing in micro solid oxide fuel cell systems, the next three chapters deal with computational modeling of the transport phenomena inside a micro-reformer, which leads to a better understanding of the chemistry and the physics therein, hence progress in the design and operation parameters. The experimental part (i.e. Chapter Five) of this thesis focuses on the feasibility of a novel hybrid start-up method of a fuel cell system that employs existing components as an additional heat source. In Chapter Two the effect of wall heat conduction on the syngas (hydrogen and carbon monoxide) production of a micro-reformer, representing micro-fabricated channels or monoliths, is investigated. Methane is used as a model hydrocarbon fuel since its heterogeneous reaction path on rhodium is known and validated. The simulations demonstrate that the axial wall conduction strongly influences the performance of the micro-reformer and should not be neglected without a careful a priori investigation of its impact. Methane conversion and hydrogen yield are strongly dependent of the wall inner surface temperature, which is influenced by the

  14. Hydrocarbon fuel processing of micro solid oxide fuel cell systems[Dissertation 17455

    Energy Technology Data Exchange (ETDEWEB)

    Stutz, M. J.

    2007-07-01

    The scope of this thesis is the numerical and experimental investigation of the fuel processing of a micro solid oxide fuel cell (SOFC) running on hydrocarbon fuel. The goal is to enhance the overall system efficiency by optimization of the reforming process in the steady state and the improvement of the start-up process. Micro SOFC are a potential alternative to the currently used batteries in portable devices. Liquid butane in a cartridge could be the energy source. This dissertation is focused on the fuel processing of the system, namely the reforming and post-combusting processes. The reformer converts the hydrocarbon fuel to a hydrogen rich gas that can be utilized by the SOFC. The post-combustor depletes the toxic and/or explosive gases before leaving the exhaust. Chapter One presents a short introduction to the field of hydrocarbon fuel processing in micro solid oxide fuel cell systems, the next three chapters deal with computational modeling of the transport phenomena inside a micro-reformer, which leads to a better understanding of the chemistry and the physics therein, hence progress in the design and operation parameters. The experimental part (i.e. Chapter Five) of this thesis focuses on the feasibility of a novel hybrid start-up method of a fuel cell system that employs existing components as an additional heat source. In Chapter Two the effect of wall heat conduction on the syngas (hydrogen and carbon monoxide) production of a micro-reformer, representing micro-fabricated channels or monoliths, is investigated. Methane is used as a model hydrocarbon fuel since its heterogeneous reaction path on rhodium is known and validated. The simulations demonstrate that the axial wall conduction strongly influences the performance of the micro-reformer and should not be neglected without a careful a priori investigation of its impact. Methane conversion and hydrogen yield are strongly dependent of the wall inner surface temperature, which is influenced by the

  15. Thermodynamic and kinetic analysis of heterogeneous photocatalysis for semiconductor systems.

    Science.gov (United States)

    Liu, Baoshun; Zhao, Xiujian; Terashima, Chiaki; Fujishima, Akira; Nakata, Kazuya

    2014-05-21

    Since the report of the Honda-Fujishima effect, heterogeneous photocatalysis has attracted much attention around the world because of its potential energy and environmental applications. Although great progresses have been made in recent years, most were focused on preparing highly-active photocatalysts and investigating visible light utilization. In fact, we are still unclear on the thermodynamic and kinetic nature of photocatalysis to date, which sometimes leads to misunderstandings for experimental results. It is timely to give a review and discussion on the thermodynamics and kinetics of photocatalysis, so as to direct future researches. However, there is an absence of a detailed review on this topic until now. In this article, we tried to review and discuss the thermodynamics and kinetics of photocatalysis. We explained the thermodynamic driving force of photocatalysis, and distinguished the functions of light and heat in photocatalysis. The Langmuir-Hinshelwood kinetic model, the ˙OH oxidation mechanism, and the direct-indirect (D-I) kinetic model were reviewed and compared. Some applications of the D-I model to study photocatalytic kinetics were also discussed. The electron transport mode and its importance in photocatalysis were investigated. Finally, the intrinsic relation between the kinetics and the thermodynamics of photocatalytic reactions was discussed.

  16. THE PHOTOPOLYMERIZATION KINETICS OF PHOTOSENSITIZED ACRYLAMIDE SYSTEM INDUCED BY He-Ne LASER

    Institute of Scientific and Technical Information of China (English)

    FENG Minhui; LIANG Zhaoxi; CHEN Yonglie

    1991-01-01

    The kinetics of the photopolymerization of sensitized acrylamide (AM) system induced by He-Ne laser has been investigated. Using methylene blue (MB)-triethanolamine (TEOA) as the photosensitive system, the photopolymerization followed a nonsteady-state kinetic scheme in the initial period of polymerization (the monomer conversion C%<2%) and then followed a steady-state kinetic scheme (5%>C%>2%). According to the steady-state hypothesis, the mechanism of photopolymerization was proposed. The deduced kinetic equation of the photopolymerization of AM is in good coincidence with the experimental results.

  17. Study of Thermodynamics and Kinetics of CH4-CaSO4 and H2S-Fe2O3 Systems

    Institute of Scientific and Technical Information of China (English)

    岳长涛; 李术元; 丁康乐; 钟宁宁

    2003-01-01

    The destruction of hydrocarbon in deep carbonate diagenetic environment is one of problems on the formation of oil and gas. Organic-inorganic reactions in the process of TSR(Thermochemical Sulfate Reduction) are the main reason to make disappearance of the hydrocarbons. The work in this field has often been the subject of much research work in recent years. In this paper, the thermodynamics of CH4-CaSO4 and H2S-Fe2O3 systems is discussed to investigate the possibility of reactions. It is found that these two reactions can proceed spontaneously.Increasing temperature is favorite for CH4-CaSO4 system but disfavorite for H2S-Fe2O3 system. Thermal simulation experiments were carried out using autoclave at high temperature and high pressure. The properties of the products were characterized by microcoulometry, FT-IR and XRD methods. On the basis of the experimental data, a reaction kinetic model is developed and kinetic parameters are determined.

  18. Enhanced removal of petroleum hydrocarbons using a bioelectrochemical remediation system with pre-cultured anodes

    Energy Technology Data Exchange (ETDEWEB)

    Venkidusamy, Krishnaveni [Centre for Environmental Risk Assessment and Remediation (CERAR), University of South (Australia); CRC for Contamination Assessment and Remediation of the Environment (CRCCARE), Mawson Lakes, SA5095 (Australia); Megharaj, Mallavarapu, E-mail: megh.mallavarapu@newcastle.edu.au [Centre for Environmental Risk Assessment and Remediation (CERAR), University of South (Australia); CRC for Contamination Assessment and Remediation of the Environment (CRCCARE), Mawson Lakes, SA5095 (Australia); Global Centre for Environmental Remediation, Faculty of Science and Information Technology, The University of Newcastle, Callaghan, NSW 2308 (Australia); Marzorati, Massimo [Laboratory for Microbial Ecology and Technology (LabMET), Gent University, 9000 Gent (Belgium); Lockington, Robin [Centre for Environmental Risk Assessment and Remediation (CERAR), University of South (Australia); CRC for Contamination Assessment and Remediation of the Environment (CRCCARE), Mawson Lakes, SA5095 (Australia); Naidu, Ravi [Centre for Environmental Risk Assessment and Remediation (CERAR), University of South (Australia); CRC for Contamination Assessment and Remediation of the Environment (CRCCARE), Mawson Lakes, SA5095 (Australia); Global Centre for Environmental Remediation, Faculty of Science and Information Technology, The University of Newcastle, Callaghan, NSW 2308 (Australia)

    2016-01-01

    Bioelectrochemical remediation (BER) systems such as microbial fuel cells (MFCs) have recently emerged as a green technology for the effective remediation of petroleum hydrocarbon contaminants (PH) coupled with simultaneous energy recovery. Recent research has shown that biofilms previously enriched for substrate degrading bacteria resulted in excellent performance in terms of substrate removal and electricity generation but the effects on hydrocarbon contaminant degradation were not examined. Here we investigate the differences between enriched biofilm anodes and freshly inoculated new anodes in diesel fed single chamber mediatorless microbial fuel cells (DMFC) using various techniques for the enhancement of PH contaminant remediation with concomitant electricity generation. An anodophilic microbial consortium previously selected for over a year through continuous culturing with a diesel concentration of about 800 mg l{sup −1} and which now showed complete removal of this concentration of diesel within 30 days was compared to that of a freshly inoculated new anode MFC (showing 83.4% removal of diesel) with a simultaneous power generation of 90.81 mW/m{sup 2} and 15.04 mW/m{sup 2} respectively. The behaviour of pre-cultured anodes at a higher concentration of PH (8000 mg l{sup −1}) was also investigated. Scanning electron microscopy observation revealed a thick biofilm covering the pre-cultured anodic electrode but not the anode from the freshly inoculated MFC. High resolution imaging showed the presence of thin 60 nm diametre pilus-like projections emanating from the cells. Anodic microbial community profiling confirmed that the selection for diesel degrading exoelectrogenic bacteria had occurred. Identification of a biodegradative gene (alkB) provided strong evidence of the catabolic pathway used for diesel degradation in the DMFCs.

  19. Enhanced removal of petroleum hydrocarbons using a bioelectrochemical remediation system with pre-cultured anodes.

    Science.gov (United States)

    Venkidusamy, Krishnaveni; Megharaj, Mallavarapu; Marzorati, Massimo; Lockington, Robin; Naidu, Ravi

    2016-01-01

    Bioelectrochemical remediation (BER) systems such as microbial fuel cells (MFCs) have recently emerged as a green technology for the effective remediation of petroleum hydrocarbon contaminants (PH) coupled with simultaneous energy recovery. Recent research has shown that biofilms previously enriched for substrate degrading bacteria resulted in excellent performance in terms of substrate removal and electricity generation but the effects on hydrocarbon contaminant degradation were not examined. Here we investigate the differences between enriched biofilm anodes and freshly inoculated new anodes in diesel fed single chamber mediatorless microbial fuel cells (DMFC) using various techniques for the enhancement of PH contaminant remediation with concomitant electricity generation. An anodophilic microbial consortium previously selected for over a year through continuous culturing with a diesel concentration of about 800mgl(-1) and which now showed complete removal of this concentration of diesel within 30days was compared to that of a freshly inoculated new anode MFC (showing 83.4% removal of diesel) with a simultaneous power generation of 90.81mW/m(2) and 15.04mW/m(2) respectively. The behaviour of pre-cultured anodes at a higher concentration of PH (8000mgl(-1)) was also investigated. Scanning electron microscopy observation revealed a thick biofilm covering the pre-cultured anodic electrode but not the anode from the freshly inoculated MFC. High resolution imaging showed the presence of thin 60nm diametre pilus-like projections emanating from the cells. Anodic microbial community profiling confirmed that the selection for diesel degrading exoelectrogenic bacteria had occurred. Identification of a biodegradative gene (alkB) provided strong evidence of the catabolic pathway used for diesel degradation in the DMFCs. Copyright © 2015 Elsevier B.V. All rights reserved.

  20. Functional derivative of the kinetic energy functional for spherically symmetric systems.

    Science.gov (United States)

    Nagy, Á

    2011-07-28

    Ensemble non-interacting kinetic energy functional is constructed for spherically symmetric systems. The differential virial theorem is derived for the ensemble. A first-order differential equation for the functional derivative of the ensemble non-interacting kinetic energy functional and the ensemble Pauli potential is presented. This equation can be solved and a special case of the solution provides the original non-interacting kinetic energy of the density functional theory.

  1. An Experimental and Kinetic Calculation of the Promotion Effect of Hydrocarbons on the NO-NO2 Conversion in a Flow Reacto

    Energy Technology Data Exchange (ETDEWEB)

    Hori, M; Marinov, N; Matsunaga, N; Pitz, W; Westbrook, C

    1998-01-06

    The main route to nitrogen dioxide (NOz) formation in combustion systems is through the oxidation of nitric oxide (NO). This process was originally invcstigafed in order to explain the high proportion of NOz found in NOx emissions from the exhaust of gas turbine engines [l]. Moreover, the understanding of the NO-NO2 conversion mechanism is relevant to a number of issues including NOz emission from unflued space heaters, development of NOx control technologies, behavior of NO/N02 in the atmosphere, formation and reduction chemistry of NOx, and the probe sampling techniques for NOx concentration measurements. Originally, the NO-NO2 conversion was thought to proceed through the rapid oxidation of NO by oxidative radicals without much attention to the effect of fuels on the conversion [2-41. Although, in later studies, it was revealed that the conversion was greatly promoted by small quantities of fuels such as hydrocarbons, Hz, CO, and methanol [S-9]. In our former experiment and model calculation of the NO-NO2 conversion in the mixing of hot combustion gas with cold air and nine different fuels [6], the results indicated that NO-NO2 conversion appeared only in the low temperature range, and showed a strong dependence on fuel type. Thus, the interaction between the NO-NO2 reactions and the oxidation reactions of the fuel in the low temperature range must be .understood in order to explain the effect of fuel type on the NO-NO2 conversion and consequently to predict the NO/NO2 emission levels from combustion systems.

  2. Morrowan stratigraphy, depositional systems, and hydrocarbon accumulation, Sorrento field, Cheyenne County, Colorado

    Energy Technology Data Exchange (ETDEWEB)

    Orchard, D.M.; Kidwell, M.R.

    1983-08-01

    The Sorrento field, located on the western flank of the present-day Las Animas arch in western Cheyenne County, Colorado, has approximately 29 million bbl of oil and 12 bcf of gas in place in sandstones of the Lower Pennsylvanian Morrow units. The sandstones were deposited in a fluvially dominated deltaic system, and the trap for the hydrocarbon accumulation is formed by pinch-out of this deltaic system onto regional dip. The primary reservoirs are point-bar deposits. At the Sorrento field, the basal Keyes limestone member of the Morrow formation rests unconformably on the Mississippian St. Louis Formation. Above the Keyes limestone, the Morrow shale is 180 to 214 ft (55 to 65 m) thick, and locally contains reservoir sands. Gas/oil and oil/water contacts are not uniform through the field owing to discontinuities between separate point bars. One such discontinuity is formed by an apparent mud plug of an abandoned channel separating two point bars on the southeastern end of the field. In a well 7000 ft (2100 m) from the edge of the meander belt, the regressive sequence is represented by a shoreline siltstone unit 8 ft (2 m) thick with flaser bedding, graded bedding, load structures, and rare wave-ripple cross-bedding overlain by 3 ft (1 m) of flood-plain mudstone and coal with no indication of proximity to a nearby sand system.

  3. Molecular systems under shock compression into the dense plasma regime: carbon dioxide and hydrocarbon polymers

    Science.gov (United States)

    Mattsson, Thomas R.; Cochrane, Kyle R.; Root, Seth; Carpenter, John H.

    2013-10-01

    Density Functional Theory (DFT) has proven remarkably accurate in predicting properties of matter under shock compression into the dense plasma regime. Materials where chemistry plays a role are of interest for many applications, including planetary science and inertial confinement fusion (ICF). As examples of systems where chemical reactions are important, and demonstration of the high fidelity possible for these both structurally and chemically complex systems, we will discuss shock- and re-shock of liquid carbon dioxide (CO2) in the range 100 to 800 GPa and shock compression of hydrocarbon polymers, including GDP (glow discharge polymer) which is used as an ablator in laser ICF experiments. Experimental results from Sandia's Z machine validate the DFT simulations at extreme conditions and the combination of experiment and DFT provide reliable data for evaluating existing and constructing future wide-range equations of state models for molecular compounds. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  4. A consistent description of kinetics and hydrodynamics of quantum Bose-systems

    Directory of Open Access Journals (Sweden)

    P.A.Hlushak

    2004-01-01

    Full Text Available A consistent approach to the description of kinetics and hydrodynamics of many-Boson systems is proposed. The generalized transport equations for strongly and weakly nonequilibrium Bose systems are obtained. Here we use the method of nonequilibrium statistical operator by D.N. Zubarev. New equations for the time distribution function of the quantum Bose system with a separate contribution from both the kinetic and potential energies of particle interactions are obtained. The generalized transport coefficients are determined accounting for the consistent description of kinetic and hydrodynamic processes.

  5. Characterization and concentrations of polycyclic aromatic hydrocarbons in emissions from different heating systems in Damascus, Syria.

    Science.gov (United States)

    Alkurdi, Farouk; Karabet, François; Dimashki, Marwan

    2014-04-01

    Traffic has long been recognized as the major contributor to polycyclic aromatic hydrocarbon (PAH) emissions to the urban atmosphere. Stationary combustion sources, including residential space heating systems, are also a major contributor to PAH emissions. The aim of this study was to determine the profile and concentration of PAHs in stack flue gas emissions from different kinds of space heaters in order to increase the understanding of the scale of the PAH pollution problem caused by this source. This study set out to first assess the characteristics of PAHs and their corresponding benzo[a]pyrene equivalent emissions from a few types of domestic heaters and central heating systems to the urban atmosphere. The study, enabled for the first time, the characterization of PAHs in stationary combustion sources in the city of Damascus, Syria. Nine different types of heating systems were selected with respect to age, design, and type of fuel burned. The concentrations of 15 individual PAH compounds in the stack flue gas were determined in the extracts of the collected samples using high-performance liquid chromatography system (HPLC) equipped with ultraviolet-visible and fluorescence detectors. In general, older domestic wood stoves caused considerably higher PAH emissions than modern domestic heaters burning diesel oil. The average concentration of ΣPAH (sum of 15 compounds) in emissions from all types of studied heating systems ranged between 43 ± 0.4 and 316 ± 1.4 μg/m(3). Values of total benzo[a]pyrene equivalent ranged between 0.61 and 15.41 μg/m(3).

  6. Analysis of hydrocarbons generated in coalbeds

    Science.gov (United States)

    Butala, Steven John M.

    This dissertation describes kinetic calculations using literature data to predict formation rates and product yields of oil and gas at typical low-temperature conditions in coalbeds. These data indicate that gas formation rates from hydrocarbon thermolysis are too low to have generated commercial quantities of natural gas, assuming bulk first-order kinetics. Acid-mineral-catalyzed cracking, transition-metal-catalyzed hydrogenolysis of liquid hydrocarbons, and catalyzed CO2 hydrogenation form gas at high rates. The gaseous product compositions for these reactions are nearly the same as those for typical natural coalbed gases, while those from thermal and catalytic cracking are more representative of atypical coalbed gases. Three Argonne Premium Coals (Upper-Freeport, Pittsburgh #8 and Lewiston-Stockton) were extracted with benzene in both Soxhlet and elevated pressure extraction (EPE) systems. The extracts were compared on the basis of dry mass yield and hydrocarbon profiles obtained by gas chromatography/mass spectrometry. The dry mass yields for the Upper-Freeport coal gave consistent results by both methods, while the yields from the Pittsburgh #8 and Lewiston-Stockton coals were greater by the EPE method. EPE required ˜90 vol. % less solvent compared to Soxhlet extraction. Single-ion-chromatograms of the Soxhlet extracts all exhibited bimodal distributions, while those of the EPE extracts did not. Hydrocarbons analyzed from Greater Green River Basin samples indicate that the natural oils in the basin originated from the coal seams. Analysis of artificially produced oil indicates that hydrous pyrolysis mimics generation of C15+ n-alkanes, but significant variations were found in the branched alkane, low-molecular-weight n-alkanes, and high-molecular-weight aromatic hydrocarbon distributions.

  7. Adaptive facade systems: Climate regulation utilizing kinetics and smart materials

    NARCIS (Netherlands)

    Doulkari, K.

    2011-01-01

    This paper is written for the TIDO-course AR0532 Smart & Bioclimatic Design Theory. The paper focuses on climate responsive facades, using kinetics and smart materials. Principles are studied and cases are analyzed, taking the thermal comfort for the occupants into account.

  8. From the Kinetic Energy Recovery System to the Thermo-Hydraulic Hybrid Motor Vehicle

    Science.gov (United States)

    Cristescu, Corneliu; Drumea, Petrin; Guta, Dragos; Dumitrescu, Catalin

    2011-12-01

    The paper presents some theoretical and experimental results obtained by the Hydraulics and Pneumatics Research Institute INOE 2000-IHP with its partners, regarding the creating of one hydraulic system able to recovering the kinetic energy of the motor vehicles, in the braking phases, and use this recovered energy in the starting and accelerating phases. Also, in the article is presented a testing stand, which was especially designed for testing the hydraulic system for recovery the kinetic energy. Through mounting of the kinetic energy recovering hydraulic system, on one motor vehicle, this vehicle became a thermo-hydraulic hybrid vehicle. Therefore, the dynamic behavior was analyzed for the whole hybrid motor vehicle, which includes the energy recovery system. The theoretical and experimental results demonstrate the possible performances of the hybrid vehicle and that the kinetic energy recovery hydraulic systems are good means to increase energy efficiency of the road motor vehicles and to decrease of the fuel consumption.

  9. Development of gas chromatography-flame ionization detection system with a single column and liquid nitrogen-free for measuring atmospheric C2-C12 hydrocarbons.

    Science.gov (United States)

    Liu, Chengtang; Mu, Yujing; Zhang, Chenglong; Zhang, Zhibo; Zhang, Yuanyuan; Liu, Junfeng; Sheng, Jiujiang; Quan, Jiannong

    2016-01-04

    A liquid nitrogen-free GC-FID system equipped with a single column has been developed for measuring atmospheric C2-C12 hydrocarbons. The system is consisted of a cooling unit, a sampling unit and a separation unit. The cooling unit is used to meet the temperature needs of the sampling unit and the separation unit. The sampling unit includes a dehydration tube and an enrichment tube. No breakthrough of the hydrocarbons was detected when the temperature of the enrichment tube was kept at -90 °C and sampling volume was 400 mL. The separation unit is a small round oven attached on the cooling column. A single capillary column (OV-1, 30 m × 0.32 mm I.D.) was used to separate the hydrocarbons. An optimal program temperature (-60 ∼ 170 °C) of the oven was achieved to efficiently separate C2-C12 hydrocarbons. There were good linear correlations (R(2)=0.993-0.999) between the signals of the hydrocarbons and the enrichment amount of hydrocarbons, and the relative standard deviation (RSD) was less than 5%, and the method detection limits (MDLs) for the hydrocarbons were in the range of 0.02-0.10 ppbv for sampling volume of 400 mL. Field measurements were also conducted and more than 50 hydrocarbons from C2 to C12 were detected in Beijing city.

  10. Design and implementation of a highly integrated and automated in situ bioremediation system for petroleum hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Dey, J.C.; Rosenwinkel, P. [Resource Control Corp., Rancocas, NJ (United States); Norris, R.D. [Eckenfelder, Inc., Nashville, TN (United States)

    1996-12-31

    The proposed sale of an industrial property required that an environmental investigation be conducted as part of the property transfer agreement. The investigation revealed petroleum hydrocarbon compounds (PHCs) in the subsurface. Light nonaqueous phase liquids (LNAPLs) varsol (a gasoline like solvent), gasoline, and fuel oil were found across a three (3) acre area and were present as liquid phase PHCs, as dissolved phase PHCs, and as adsorbed phase PHCs in both saturated and unsaturated soils. Fuel oil was largely present in the unsaturated soils. Fuel oil was largely present in the unsaturated soils. Varsol represented the majority of the PHCs present. The presence of liquid phase PHCs suggested that any remedial action incorporate free phase recovery. The volatility of varsol and gasoline and the biodegradability of the PHCs present in the subsurface suggested that bioremediation, air sparging, and soil vapor extraction/bioventing were appropriate technologies for incorporation in a remedy. The imminent conversion of the impacted area to a retail facility required that any long term remedy be unobtrusive and require minimum activity across much of the impacted area. In the following sections the site investigation, selection and testing of remedial technologies, and design and implementation of an integrated and automated remedial system is discussed.

  11. Fuzzy Logic as a Computational Tool for Quantitative Modelling of Biological Systems with Uncertain Kinetic Data.

    Science.gov (United States)

    Bordon, Jure; Moskon, Miha; Zimic, Nikolaj; Mraz, Miha

    2015-01-01

    Quantitative modelling of biological systems has become an indispensable computational approach in the design of novel and analysis of existing biological systems. However, kinetic data that describe the system's dynamics need to be known in order to obtain relevant results with the conventional modelling techniques. These data are often hard or even impossible to obtain. Here, we present a quantitative fuzzy logic modelling approach that is able to cope with unknown kinetic data and thus produce relevant results even though kinetic data are incomplete or only vaguely defined. Moreover, the approach can be used in the combination with the existing state-of-the-art quantitative modelling techniques only in certain parts of the system, i.e., where kinetic data are missing. The case study of the approach proposed here is performed on the model of three-gene repressilator.

  12. Nonlinear Stochastic Dynamics of Complex Systems, III: Noneqilibrium Thermodynamics of Self-Replication Kinetics

    CERN Document Server

    Saakian, David B

    2016-01-01

    We briefly review the recently developed, Markov process based isothermal chemical thermodynamics for nonlinear, driven mesoscopic kinetic systems. Both the instantaneous Shannon entropy {\\boldmath $S[p_{\\alpha}(t)]$} and relative entropy {\\boldmath $F[p_{\\alpha}(t)]$}, defined based on probability distribution {\\boldmath $\\{p_{\\alpha}(t)\\}$}, play prominent roles. The theory is general; and as a special case when a chemical reaction system is situated in an equilibrium environment, it agrees perfectly with Gibbsian chemical thermodynamics: {\\boldmath $k_BS$} and {\\boldmath $k_BTF$} become thermodynamic entropy and free energy, respectively. We apply this theory to a fully reversible autocatalytic reaction kinetics, represented by a Delbr\\"{u}ck-Gillespie process, in a chemostatic nonequilibrium environment. The open, driven chemical system serves as an archetype for biochemical self-replication. The significance of {\\em thermodynamically consistent} kinetic coarse-graining is emphasized. In a kinetic system ...

  13. Systems, methods and computer-readable media to model kinetic performance of rechargeable electrochemical devices

    Science.gov (United States)

    Gering, Kevin L.

    2013-01-01

    A system includes an electrochemical cell, monitoring hardware, and a computing system. The monitoring hardware samples performance characteristics of the electrochemical cell. The computing system determines cell information from the performance characteristics. The computing system also analyzes the cell information of the electrochemical cell with a Butler-Volmer (BV) expression modified to determine exchange current density of the electrochemical cell by including kinetic performance information related to pulse-time dependence, electrode surface availability, or a combination thereof. A set of sigmoid-based expressions may be included with the modified-BV expression to determine kinetic performance as a function of pulse time. The determined exchange current density may be used with the modified-BV expression, with or without the sigmoid expressions, to analyze other characteristics of the electrochemical cell. Model parameters can be defined in terms of cell aging, making the overall kinetics model amenable to predictive estimates of cell kinetic performance along the aging timeline.

  14. (DURIP 10) High Speed Intensified Imaging System For Studies Of Mixing And Combustion In Supersonic Flows And Hydrocarbon Flame Structure Measurements At Elevated Pressures

    Science.gov (United States)

    2016-11-09

    AFRL-AFOSR-VA-TR-2016-0357 (DURIP 10) HIGH-SPEED INTENSIFIED IMAGING SYSTEM FOR STUDIES OF MIXING AND COMBUSTION IN SUPERSONIC FLOWS AND HYDROCARBON...COVERED (From - To) 03 Sep 2010 to 29 Sep 2011 4. TITLE AND SUBTITLE (DURIP 10) HIGH-SPEED INTENSIFIED IMAGING SYSTEM FOR STUDIES OF MIXING AND COMBUSTION ...91125 HIGH SPEED INTENSIFIED IMAGING SYSTEM FOR MIXING AND COMBUSTION IN SUPERSONIC FLOWS AND HYDROCARBON- FLAME STRUCTURE MEASUREMENTS AT

  15. Kinetics of electroless deposition: the copper-dimethylamine borane system.

    Science.gov (United States)

    Plana, Daniela; Campbell, Andrew I; Patole, Samson N; Shul, Galyna; Dryfe, Robert A W

    2010-06-15

    A kinetic study of the electroless deposition of copper on gold, using dimethylamine borane (DMAB) as a reducing agent, has been carried out. The copper deposition rate in the electroless bath was determined to be 50 nm min(-1), through electrochemical stripping of the copper deposits as well as from direct measurements of the film thickness using atomic force microscopy (AFM). Comparison with a galvanic cell setup, where the two half-reactions were physically separated, yielded a lower deposition rate of 30 nm min(-1). An important kinetic effect of the surface on the oxidation of the reducing agent, and thus on the overall process, was therefore revealed. The efficiency of the process was measured over time, revealing the contribution of side reactions in the cathodic half-cell, particularly during the initial stages of the electroless process.

  16. Antibiotic microbial assay using kinetic-reading microplate system

    OpenAIRE

    Felipe Rebello Lourenço; Terezinha de Jesus Andreoli Pinto

    2011-01-01

    The aim of this study was to determine the optimal experimental conditions to develop a methodology for microbiological assay of apramycin employing microplate and kinetic reading mode, and to validate the developed method, through evaluation of parameters of selectivity, linearity, linear range, limits of detection and quantification, accuracy and precision. The turbidimetric assay principle is simple: the test solution is added to a suspension of test microorganism in culture media, the mix...

  17. GREEN CATALYZED OXIDATION OF HYDROCARBONS IN ALTERNATIVE SOLVENT SYSTEMS GENERATED BY PARIS II DECHEMA; GREEN SOLVENTS FOR CATALYSIS - ENVIRONMENTALLY BENIGN REACTION MEDIA

    Science.gov (United States)

    Green catalyzed oxidation of hydrocarbons in alternative solvent systems generated by PARIS IIThomas M. Becker, Michael A. Gonzalez, Paul F. Harten; Sustainable Technology Division, Office of Research and Development; United States Environmental Protection Agency, 26 West Mar...

  18. 2Dbasin modelling of the hydrocarbon systems in the forearc basin of Sumatra; 2D-Beckenmodellierung des Kohlenwasserstoff-Systems im Forearc-Bereich von Sumatra

    Energy Technology Data Exchange (ETDEWEB)

    Stratmann, V.; Berglar, K.; Lutz, R.; Schloemer, S. [Bundesanstalt fuer Geowissenschaften und Rohstoffe, Hannover (Germany); Djajadihardja, Y.S. [Agency for the Assessment and Application of Technology, Jakarta (Indonesia)

    2008-10-23

    In the forearc basin of Sumatra, individual industrial drillings indicated the existence of hydrocarbons. The authors of the contribution under consideration report on an investigation of the hydrocarbon system within this forearc basin by means of a two-dimensional modelling of this basin. The structural development of the basins in the forearc area proceeded differently. Therefore, geophysical data for the investigation of the geological structures as well as geological/geochemical data were raised. The preliminary results of the two-dimensional modelling of the Simeulue basin northwest from Sumatra are presented.

  19. Hydrogen production by steam reforming of higher hydrocarbons in a novel circulating fluidized bed reactor-regenerator system

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Z.; Elnashaie, S.; Yan, Y. [Auburn Univ., AL (United States). Dept. of Chemcial Engineering

    2003-07-01

    A mathematical model was developed to demonstrate the production of hydrogen by steam reforming of higher hydrocarbons in a circulating fluidized bed reactor-regenerator system (CFBRR). Heptane was the higher hydrocarbon used in this study. The process simulation of the riser steam reformer, catalyst regenerator, and downer indicate that the impact of catalyst deactivation is negligible because of the large mass flow ratio of solid to gas stream and the catalyst regenerator. The carbon deposited on the catalyst can be either gasified efficiently in the steam reformer or burned with air in the catalyst regenerator. The burning of carbon on the catalyst supplies the heat required for endothermic steam reforming of heptane and methane. This method has potential advantages for both energy consumption as well as hydrogen production.

  20. Flywheels for Low-Speed Kinetic Energy Storage Systems

    Energy Technology Data Exchange (ETDEWEB)

    Portnov, G.; Cruz, I.; Arias, F.; Fiffe, R. P.

    2003-07-01

    A brief overview of different steel disc-type flywheels is presented. It contents the analysis of relationship between stress-state and kinetic energy of rotating body, comparison of the main characteristics of flywheels and description of their optimization procedures. It is shown that profiles of the discs calculated on a basis of plane stress-state assumption may be considered only as a starting point for its further improvement using 3-D approach. The aim of the review is to provide a designer for a insight into problem of shaping of steel flywheels. (Author) 19 refs.

  1. Ordering kinetics in model systems with inhibited interfacial adsorption

    DEFF Research Database (Denmark)

    Willart, J.-F.; Mouritsen, Ole G.; Naudts, J.

    1992-01-01

    The ordering kinetics in two-dimensional Ising-like spin moels with inhibited interfacial adsorption are studied by computer-simulation calculations. The inhibited interfacial adsorption is modeled by a particular interfacial adsorption condition on the structure of the domain wall between...... neighboring domains. This condition can be either hard, as modeled by a singularity in the domain-boundary potential, or soft, as modeled by a version of the Blume-Capel model. The results show that the effect of the steric hindrance, be it hard or soft, is only manifested in the amplitude, A...

  2. Flow-Based Systems for Rapid and High-Precision Enzyme Kinetics Studies

    Directory of Open Access Journals (Sweden)

    Supaporn Kradtap Hartwell

    2012-01-01

    Full Text Available Enzyme kinetics studies normally focus on the initial rate of enzymatic reaction. However, the manual operation of steps of the conventional enzyme kinetics method has some drawbacks. Errors can result from the imprecise time control and time necessary for manual changing the reaction cuvettes into and out of the detector. By using the automatic flow-based analytical systems, enzyme kinetics studies can be carried out at real-time initial rate avoiding the potential errors inherent in manual operation. Flow-based systems have been developed to provide rapid, low-volume, and high-precision analyses that effectively replace the many tedious and high volume requirements of conventional wet chemistry analyses. This article presents various arrangements of flow-based techniques and their potential use in future enzyme kinetics applications.

  3. Kinetics of phase separation in systems exhibiting simple coacervation

    Science.gov (United States)

    Gupta, Amarnath; Bohidar, H. B.

    2005-07-01

    The kinetics of phase separation of a homogeneous polyelectrolytic solution into a dense polymer-rich coacervate and the dilute supernatant phase is discussed through statistical thermodynamics. It has been shown that the coacervate phase is associated with higher internal pressure, consequently giving rise to syneresis. Physical conditions for phase separations has been deduced explicitly which reveals that σ2/I⩾ constant (where σ is polyelectrolyte charge density and I is solution ionic strength), consistent with experimental observations. In the lattice model, r is the number of sites occupied by the polymer having a volume critical fraction φ2c , it was found that phase separation would ensue when σ3r⩾(64/9α2)[φ2c/(1-φ2c)2] , which reduces to (σ3r/φ2c)⩾(64/9α2)≈0.45 at 20 °C for φ2c≪1 . The separation kinetics mimics a spinodal decomposition process. Rate of release of supernatant due to syneresis was found to be independent of the initial coacervate mass. Syneresis results are discussed in the context of temporal evolution of self-organization in polymer melts through Avrami model.

  4. KINETIC STUDIES ON THE POLYMERIZATION OF ACRYLONITRILE INITIATED BY METALLIC MAGNESIUM-NITRIC ACID SYSTEM

    Institute of Scientific and Technical Information of China (English)

    WU Chinyung

    1983-01-01

    This article reports the polymerization kinetics of acrylonitrile initiated by metallic magnesiumnitric acid system. The rate of polymerization is independent of the amount of magnesium used; when the concentration of nitric acid is higher than acrylonitrile, the equation of polymerization kinetics may be expressed as Rp=1.91 × 105e-15000/RT[Mg]0 [AN]2·2 [HNO3]0·46 The result of copolymerization of acyrlonitrile and methyl acrylate supports a free-radical mechanism.

  5. Wentzel-Kramers-Brillouin Approximation for Dynamic Systems with Kinetic Coupling in Entangled State Representations

    Institute of Scientific and Technical Information of China (English)

    范洪义

    2002-01-01

    We study the Wentzel-Kramers-Brillouin (WKB) approximation for dynamic systems with kinetic couplings inentangled state representations. The result shows that the kinetic coupling will affect the position of classicalturning points where the condition of using the WKB approximation breaks down. The modified WKB approx-imation formula is derived in the entangled state representation, for example, the common eigenvector of therelative coordinate and the total momentum of two particles. The corresponding Bohr-Sommerfeld quantizationrule is also derived.

  6. Heat Transfer Analysis and Assessment of Kinetics Systems for PBX 9501

    Energy Technology Data Exchange (ETDEWEB)

    Jorenby, Jeffrey W. [Colorado State Univ., Fort Collins, CO (United States)

    2006-07-01

    The study of thermal decomposition in high explosive (HE) charges has been an ongoing process since the early 1900s. This work is specifically directed towards the analysis of PBX 9501. In the early 1970s, Dwight Jaeger of Los Alamos National Laboratory (LANL) developed a single-step, two-species kinetics system that was used in the development of one of the first finite element codes for thermal analyses known as EXPLO. Jaeger's research focused on unconfined spherical samples of HE charges to determine if varied heating ramps would cause detonation or deflagration. Tarver and McGuire of Lawrence Livermore National Laboratory (LLNL) followed soon after with a three-step, four-species kinetics system that was developed for confined spheres under relatively fast heating conditions. Peter Dickson et al. of LANL then introduced a kinetics system with four steps and five species that included bimolecular products to capture the effects of the endothermic phase change that the HE undergoes. The results of four experiments are examined to study the effectiveness of these kinetics systems. The experiments are: (1) The LLNL scaled thermal explosion (STEX) experiments on confined cylindrical charges with long heating ramps in the range of 90 hours. (2) The LLNL one-dimensional time to explosion (ODTX) experiments on spherical charges that include confined, partially confined, and aged HE experiments. (3) The LANL unconfined one-dimensional experiments for small spheres. (4) The Naval Air Warfare Center Weapons Division at China Lake experiments on small confined cylinders. The three kinetics systems are applied to each of the four experiments with the use of the finite element analysis (FEA) heat conduction solver COYOTE. The numerical results using the kinetics systems are compared to each other and to the experimental data to determine which kinetics systems are best suited for analyzing conditions such as time to ignition, containment, heating time, and location of

  7. Removal of hydrocarbons from synthetic road runoff through adsorptive filters.

    Science.gov (United States)

    Vesting, Andreas; Heinz, Eva; Helmreich, Brigitte; Wichern, Marc

    2015-01-01

    Compact filter systems, which are installed to significantly reduce the load of pollutants from road runoff, are very promising treatments for urban runoff. The objective of this research was to evaluate the effectiveness of activated carbon, activated lignite, zero valent iron, exfoliated graphite, amorphous ferric hydroxide, and activated alumina at removing petrol hydrocarbons from synthetic road runoff. Therefore, the kinetics and the equilibrium adsorption of petrol hydrocarbons onto these adsorbents were investigated using column adsorption experiments at levels ranging from 100 to 42 g L(-1). Of the tested adsorbents, exfoliated graphite is the most effective with a maximum adsorption capacity for petrol hydrocarbons of 3,850 mg g(-1). The experimental equilibrium data are fitted to the Freundlich and Langmuir models.

  8. Synchronous parallel kinetic Monte Carlo Diffusion in Heterogeneous Systems

    Energy Technology Data Exchange (ETDEWEB)

    Martinez Saez, Enrique [Los Alamos National Laboratory; Hetherly, Jeffery [Los Alamos National Laboratory; Caro, Jose A [Los Alamos National Laboratory

    2010-12-06

    A new hybrid Molecular Dynamics-kinetic Monte Carlo algorithm has been developed in order to study the basic mechanisms taking place in diffusion in concentrated alloys under the action of chemical and stress fields. Parallel implementation of the k-MC part based on a recently developed synchronous algorithm [1. Compo Phys. 227 (2008) 3804-3823] resorting on the introduction of a set of null events aiming at synchronizing the time for the different subdomains, added to the parallel efficiency of MD, provides the computer power required to evaluate jump rates 'on the flight', incorporating in this way the actual driving force emerging from chemical potential gradients, and the actual environment-dependent jump rates. The time gain has been analyzed and the parallel performance reported. The algorithm is tested on simple diffusion problems to verify its accuracy.

  9. Superconductivity, Antiferromagnetism, and Kinetic Correlation in Strongly Correlated Electron Systems

    Directory of Open Access Journals (Sweden)

    Takashi Yanagisawa

    2015-01-01

    Full Text Available We investigate the ground state of two-dimensional Hubbard model on the basis of the variational Monte Carlo method. We use wave functions that include kinetic correlation and doublon-holon correlation beyond the Gutzwiller ansatz. It is still not clear whether the Hubbard model accounts for high-temperature superconductivity. The antiferromagnetic correlation plays a key role in the study of pairing mechanism because the superconductive phase exists usually close to the antiferromagnetic phase. We investigate the stability of the antiferromagnetic state when holes are doped as a function of the Coulomb repulsion U. We show that the antiferromagnetic correlation is suppressed as U is increased exceeding the bandwidth. High-temperature superconductivity is possible in this region with enhanced antiferromagnetic spin fluctuation and pairing interaction.

  10. A New Software for Management, Scheduling, and Optimization for the Light Hydrocarbon Pipeline Network System of Daqing Oilfield

    Directory of Open Access Journals (Sweden)

    Yongtu Liang

    2014-01-01

    Full Text Available This paper presents the new software which specifically developed based on Visual Studio 2010 for Daqing Oilfield China includes the most complex light hydrocarbon pipeline network system in Asia, has become a powerful auxiliary tool to manage field data, makes scheduling plans for batching operation, and optimizes pumping plans. Firstly, DMM for recording and managing field data is summarized. Then, the batch scheduling simulation module called SSM for the difficult batch-scheduling issues of the multiple-source pipeline network system is introduced. Finally, SOM, that is Scheduling Optimization Module, is indicated for solving the problem of the pumps being started up/shut-down frequently.

  11. DURIP: Electrokinetic Injection and Separation System for Analysis of Protein and Peptide Transport, Adsorption and Kinetics Instrumentation Proposal

    Science.gov (United States)

    2015-03-18

    are investigating fundamental protein transport , adsorption, and kinetic interactions using a novel nanofluidics-based platform. Since nanofluidic... Protein and Peptide Transport , Adsorption and Kinetics Instrumentation Proposal The views, opinions and/or findings contained in this report are those of...Injection and Separation System for Analysis of Protein and Peptide Transport , Adsorption and Kinetics Instrumentation Proposal Report Title We requested

  12. Aqueous reactions of chlorine dioxide with hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Rav-Acha, C.; Choshen, E.

    1987-11-01

    In contrast to mechanisms proposed earlier in the literature, according to which chlorine dioxide (ClO/sub 2/) reacts with various hydrocarbons in aqueous media by abstracting allylic or benzylic hydrogens, it is shown that ClO/sub 2/ reacts with olefins through initial electron transfer. Hydrocarbons that can undergo facile oxidation, such as polycyclic aromatic hydrocarbons (PAH) and some olefins, react with ClO/sub 2/ quite rapidly, while saturated aliphatic hydrocarbons, some aromatic hydrocarbons, and olefins substituted with electron-withdrawing groups remain unreactive. This was substantiated by comparing the reactivities toward ClO/sub 2/ of a variety of hydrocarbons, including aliphatic and aromatic hydrocarbons, saturated and unsaturated acids, PAH, or cyclic and acyclic olefins. The results were supported by a detailed kinetic and product study of the reaction between ClO/sub 2/ and some model compounds.

  13. Exhaust after-treatment system with in-cylinder addition of unburnt hydrocarbons

    Science.gov (United States)

    Coleman, Gerald N.; Kesse, Mary L.

    2007-10-30

    Certain exhaust after-treatment devices, at least periodically, require the addition of unburnt hydrocarbons in order to create reductant-rich exhaust conditions. The present disclosure adds unburnt hydrocarbons to exhaust from at least one combustion chamber by positioning, at least partially within a combustion chamber, a mixed-mode fuel injector operable to inject fuel into the combustion chamber in a first spray pattern with a small average angle relative to a centerline of the combustion chamber and a second spray pattern with a large average angle relative to the centerline of the combustion chamber. An amount of fuel is injected in the first spray pattern into a non-combustible environment within the at least one combustion chamber during at least one of an expansion stroke and exhaust stroke. The exhaust with the unburnt amount of fuel is moved into an exhaust passage via an exhaust valve.

  14. Transport phenomena and kinetic theory applications to gases, semiconductors, photons, and biological systems

    CERN Document Server

    Gabetta, Ester

    2007-01-01

    The study of kinetic equations related to gases, semiconductors, photons, traffic flow, and other systems has developed rapidly in recent years because of its role as a mathematical tool in many applications in areas such as engineering, meteorology, biology, chemistry, materials science, nanotechnology, and pharmacy. Written by leading specialists in their respective fields, this book presents an overview of recent developments in the field of mathematical kinetic theory with a focus on modeling complex systems, emphasizing both mathematical properties and their physical meaning. The overall presentation covers not only modeling aspects and qualitative analysis of mathematical problems, but also inverse problems, which lead to a detailed assessment of models in connection with their applications, and to computational problems, which lead to an effective link of models to the analysis of real-world systems. "Transport Phenomena and Kinetic Theory" is an excellent self-study reference for graduate students, re...

  15. Bioaccumulation of polycyclic aromatic hydrocarbons in the soil-plant systems of the northern-taiga biocenoses

    Science.gov (United States)

    Yakovleva, E. V.; Beznosikov, V. A.; Kondratenok, B. M.; Gabov, D. N.

    2012-03-01

    Regularities in the formation of the pool of priority polycyclic aromatic hydrocarbons (PAHs) in the soil-plant systems of the northern taiga forest biocenoses were revealed. In soils and plants, PAHs mainly consisted of 3- and 4-nuclear structures. The content of polyarenes in plants on technogenically contaminated areas exceeded the background values by 2-5 times. The maximum bioconsumption of polyarenes was observed for bilberry leaves and Siberian spruce sprouts 4-5 years old. The highest mass fraction of PAHs was found in Siberian spruce plants of a mixed spruce-birch forest of the northern taiga. It was revealed that bilberry plants are hyperaccumulators of light PAHs.

  16. Kinetic theory of spatially homogeneous systems with long-range interactions: II. Basic equations

    OpenAIRE

    Chavanis, Pierre-Henri

    2013-01-01

    We provide a short historic of the early development of kinetic theory in plasma physics and synthesize the basic kinetic equations describing the evolution of systems with long-range interactions derived in Paper I. We describe the evolution of the system as a whole and the relaxation of a test particle in a bath at equilibrium or out-of-equilibrium. We write these equations for an arbitrary long-range potential of interaction in a space of arbitrary dimension d. We discuss the scaling of th...

  17. Fuzzy Stochastic Petri Nets for Modeling Biological Systems with Uncertain Kinetic Parameters.

    Science.gov (United States)

    Liu, Fei; Heiner, Monika; Yang, Ming

    2016-01-01

    Stochastic Petri nets (SPNs) have been widely used to model randomness which is an inherent feature of biological systems. However, for many biological systems, some kinetic parameters may be uncertain due to incomplete, vague or missing kinetic data (often called fuzzy uncertainty), or naturally vary, e.g., between different individuals, experimental conditions, etc. (often called variability), which has prevented a wider application of SPNs that require accurate parameters. Considering the strength of fuzzy sets to deal with uncertain information, we apply a specific type of stochastic Petri nets, fuzzy stochastic Petri nets (FSPNs), to model and analyze biological systems with uncertain kinetic parameters. FSPNs combine SPNs and fuzzy sets, thereby taking into account both randomness and fuzziness of biological systems. For a biological system, SPNs model the randomness, while fuzzy sets model kinetic parameters with fuzzy uncertainty or variability by associating each parameter with a fuzzy number instead of a crisp real value. We introduce a simulation-based analysis method for FSPNs to explore the uncertainties of outputs resulting from the uncertainties associated with input parameters, which works equally well for bounded and unbounded models. We illustrate our approach using a yeast polarization model having an infinite state space, which shows the appropriateness of FSPNs in combination with simulation-based analysis for modeling and analyzing biological systems with uncertain information.

  18. Estimation of the kinetic energy dissipation in fall-arrest system and manikin during fall impact.

    Science.gov (United States)

    Wu, John Z; Powers, John R; Harris, James R; Pan, Christopher S

    2011-04-01

    Fall-arrest systems (FASs) have been widely applied to provide a safe stop during fall incidents for occupational activities. The mechanical interaction and kinetic energy exchange between the human body and the fall-arrest system during fall impact is one of the most important factors in FAS ergonomic design. In the current study, we developed a systematic approach to evaluate the energy dissipated in the energy absorbing lanyard (EAL) and in the harness/manikin during fall impact. The kinematics of the manikin and EAL during the impact were derived using the arrest-force time histories that were measured experimentally. We applied the proposed method to analyse the experimental data of drop tests at heights of 1.83 and 3.35 m. Our preliminary results indicate that approximately 84-92% of the kinetic energy is dissipated in the EAL system and the remainder is dissipated in the harness/manikin during fall impact. The proposed approach would be useful for the ergonomic design and performance evaluation of an FAS. STATEMENT OF RELEVANCE: Mechanical interaction, especially kinetic energy exchange, between the human body and the fall-arrest system during fall impact is one of the most important factors in the ergonomic design of a fall-arrest system. In the current study, we propose an approach to quantify the kinetic energy dissipated in the energy absorbing lanyard and in the harness/body system during fall impact.

  19. Variation in toxicity during the biodegradation of various heterocyclic and homocyclic aromatic hydrocarbons in single and multi-substrate systems.

    Science.gov (United States)

    Oberoi, Akashdeep Singh; Philip, Ligy

    2017-01-01

    In the present study, an attempt was made to understand the variation in the toxicity during the biodegradation of aromatic hydrocarbons in single and multi-substrate system. The bacterial bioassay based on the inhibition of dehydrogenase enzyme activity of two different bacterial sp. E.coli and Pseudomonas fluorescens was used for toxicity assessment. Amongst the chosen pollutants, the highest acute toxicity was observed for benzothiophene followed by benzofuran having EC50 value of 16.60mg/L and 19.30mg/L respectively. Maximum residual toxicity of 30.8% was observed at the end during the degradation of benzothiophene. Due to the accumulation of transitory metabolites in both single and multisubstrate systems, reduction in toxicity was not proportional to the decrease in pollutant concentration. In multi-substrate system involving mixture of heterocyclic hydrocarbons, maximum residual toxicity of 39.5% was observed at the end of biodegradation. Enhanced degradation of benzofuran, benzothiophene and their metabolic intermediates were observed in the presence of naphthalene resulting in significant reduction in residual toxicity. 2 (1H) - quinolinone, an intermediate metabolite of quinoline was observed having significant eco-toxicity amongst all other intermediates investigated.

  20. Zeolites Modified Metal Cations as Catalysts in Hydrocarbon Oxidation and the Alkyl Alcohol

    Directory of Open Access Journals (Sweden)

    Agadadsh Makhmud Aliyev

    2014-09-01

    Full Text Available The results of studies on the creation of highly metalltceolitnyh systems and the study of their catalytic activities in the oxidation of lower olefin hydrocarbons (ethylene to acetaldehyde, acetone, propylene, butylene methyl ethyl ketone; aliphatic C1-C5 alcohols to their corresponding aldehydes, ketones, carboxylic acids and carboxylic acid esters; oxidative dehydrogenation of naphthenes in the alicyclic diene hydrocarbons and the oxidative dimerization of methane to acetylene. It has been established that the selectivity of these catalysts determined optimal combination of metal components with the acidity and the structure of the zeolite. Selected highly effective catalysts for the reactions studied. Based on the results of experimental studies of the kinetics of the reactions of oxidation of lower olefin hydrocarbons and aliphatic alcohols, the oxidative dehydrogenation of naphthenes and oxidative coupling of methane on the synthesized catalysts are represented by their probable stepwise mechanism and kinetic models developed reactions.

  1. Kinetics of Horseradish Peroxidase-Catalyzed Nitration of Phenol in a Biphasic System.

    Science.gov (United States)

    Kong, Mingming; Zhang, Yang; Li, Qida; Dong, Runan; Gao, Haijun

    2017-02-28

    The use of peroxidase in the nitration of phenols is gaining interest as compared with traditional chemical reactions. We investigated the kinetic characteristics of phenol nitration catalyzed by horseradish peroxidase (HRP) in an aqueous-organic biphasic system using n-butanol as the organic solvent and NO2(-) and H2O2 as substrates. The reaction rate was mainly controlled by the reaction kinetics in the aqueous phase when appropriate agitation was used to enhance mass transfer in the biphasic system. The initial velocity of the reaction increased with increasing HRP concentration. Additionally, an increase in the substrate concentrations of phenol (0-2 mM in organic phase) or H2O2 (0-0.1 mM in aqueous phase) enhanced the nitration efficiency catalyzed by HRP. In contrast, high concentrations of organic solvent decreased the kinetic parameter Vmax/Km. No inhibition of enzyme activity was observed when the concentrations of phenol and H2O2 were at or below 10 mM and 0.1 mM, respectively. On the basis of the peroxidase catalytic mechanism, a double-substrate ping-pong kinetic model was established. The kinetic parameters were Km(H2O2)= 1.09 mM, Km(PhOH) = 9.45 mM, and Vmax = 0.196 mM/min. The proposed model was well fit to the data obtained from additional independent experiments under the suggested optimal synthesis conditions. The kinetic model developed in this paper lays a foundation for further comprehensive study of enzymatic nitration kinetics.

  2. The use of solvent extractions and solubility theory to discern hydrocarbon associations in coal, with application to the coal-supercritical CO2 system

    Science.gov (United States)

    Kolak, Jonathan J.; Burruss, Robert A.

    2014-01-01

    findings indicate that hydrocarbon solubility does not exert a strong influence on hydrocarbon behavior in the systems studied. Other factors such as coal composition and maceral content, surface processes (physisorption), or other molecular interactions appear to affect the partitioning of hydrocarbons within the coal–supercritical CO2 system. Resolving the extent to which these factors might affect hydrocarbon behavior under different geological settings is important to efforts seeking to model petroleum generation, fractionation and expulsion from coal beds and to delineate potential hydrocarbon fate and transport in geologic CO2 sequestration settings.

  3. Emergent kinetic constraints, ergodicity breaking, and cooperative dynamics in noisy quantum systems

    Science.gov (United States)

    Everest, B.; Marcuzzi, M.; Garrahan, J. P.; Lesanovsky, I.

    2016-11-01

    Kinetically constrained spin systems play an important role in understanding key properties of the dynamics of slowly relaxing materials, such as glasses. Recent experimental studies have revealed that manifest kinetic constraints govern the evolution of strongly interacting gases of highly excited atoms in a noisy environment. Motivated by this development we explore which types of kinetically constrained dynamics can generally emerge in quantum spin systems subject to strong noise and show how, in this framework, constraints are accompanied by conservation laws. We discuss an experimentally realizable case of a lattice gas, where the interplay between those and the geometry of the lattice leads to collective behavior and time-scale separation even at infinite temperature. This is in contrast to models of glass-forming substances which typically rely on low temperatures and the consequent suppression of thermal activation.

  4. Nonlinear Stochastic Dynamics of Complex Systems, I: A Chemical Reaction Kinetic Perspective with Mesoscopic Nonequilibrium Thermodynamics

    CERN Document Server

    Qian, Hong

    2016-01-01

    We distinguish a mechanical representation of the world in terms of point masses with positions and momenta and the chemical representation of the world in terms of populations of different individuals, each with intrinsic stochasticity, but population wise with statistical rate laws in their syntheses, degradations, spatial diffusion, individual state transitions, and interactions. Such a formal kinetic system in a small volume $V$, like a single cell, can be rigorously treated in terms of a Markov process describing its nonlinear kinetics as well as nonequilibrium thermodynamics at a mesoscopic scale. We introduce notions such as open, driven chemical systems, entropy production, free energy dissipation, etc. Then in the macroscopic limit, we illustrate how two new "laws", in terms of a generalized free energy of the mesoscopic stochastic dynamics, emerge. Detailed balance and complex balance are two special classes of "simple" nonlinear kinetics. Phase transition is intrinsically related to multi-stability...

  5. A COMPUTERIZED SYSTEM ON KINETIC ANALYSIS AND EVALUATION OF GAS/SOLID REACTIONS

    Institute of Scientific and Technical Information of China (English)

    J.H. Liu; J. Y. Zhang; S.K. Wei

    2003-01-01

    The present paper presents the structure, features and functions of a computerized system on kinetic analysis and evaluation of gas/solid reactions, KinPreGSR. KinPreGSR is a menu driven system, can be operated with MS Windows as workbench in a PC computer. It has been developed using visual C++ with FoxPro hybrid coding technique.KinPreGSR combines the characteristics of gas/solid reactions with the kinetic models as well as mass and heat transfer equations. The database files were established for the apparent activation energies of some reduction and decomposition reactions to allow the prediction of the reaction kinetics to some extents. Outputs can be displayed using graphical or numerical forms. Examples regarding the oxide reduction and carbonate decomposition under isothermal conditions are given to show those functions.

  6. Global kinetic rate parameters for the formation of polycyclic aromatic hydrocarbons from the pyrolyis of catechol, a model compound representative of solid fuel moieties

    Energy Technology Data Exchange (ETDEWEB)

    E.B. Ledesma; N.D. Marsh; A.K. Sandrowitz; M.J. Wornat [Princeton University, Princeton, NJ (United States). Department of Mechanical and Aerospace Engineering

    2002-12-01

    To obtain kinetic parameters on PAH formation relevant to solid fuels combustion, pyrolysis experiments have been conducted with catechol, a model fuel representing entities in coal and biomass. Catechol pyrolysis experiments were performed in a tubular-flow reactor at temperatures of 500-1000{sup o}C and at a residence time of 0.4 s. PAH products were identified and quantified by high-pressure liquid chromatography with ultraviolet-visible diode-array detection and by gas chromatography with flame ionization and mass spectrometric detection. A pseudo-unimolecular reaction kinetic model was used to model the experimental yield/temperature data of 15 individual aromatics and of combinations of PAH grouped by structural class and ring-number. The modeling of the individual species' yields showed that the pseudo-unimolecular model agreed very well with the experimental data. E{sub a} values ranged from 50 to 110 kcal mol{sup -1}, generally increasing as the size of the aromatic product increased from one to five aromatic rings. The pseudo-unimolecular model also performed well in modeling the experimental yields of PAH grouped by structural class and ring number. The global kinetic analysis results for PAH grouped by ring number revealed that E{sub a} values increased in the following order: 2-ring {lt} 3-ring {lt} 4-ring {lt} 5-ring {lt} 6-ring. Their yields followed the reverse order: 2-ring {lt} 3-ring {lt} 4-ring {lt} 5-ring {lt} 6-ring. These trends of increasing E{sub a} and decreasing yield, as ring number is increased, are consistent with a mechanism for PAH growth involving successive ring buildup reactions. 39 refs., 6 figs., 3 tabs.

  7. Liquid-liquid equilibria for binary and ternary systems containing glycols, aromatic hydrocarbons, and water: Experimental measurements and modeling with the CPA EoS

    DEFF Research Database (Denmark)

    Folas, Georgios; Kontogeorgis, Georgios; Michelsen, Michael Locht;

    2006-01-01

    Liquid-liquid equilibrium data of four binary glycol + aromatic hydrocarbon systems and three ternary systems containing water have been measured at atmospheric pressure. The measured systems are monoethylene glycol (MEG) + benzene or toluene, triethylene glycol (TEG) + benzene or toluene, MEG + ...

  8. Antibiotic microbial assay using kinetic-reading microplate system

    Directory of Open Access Journals (Sweden)

    Felipe Rebello Lourenço

    2011-09-01

    Full Text Available The aim of this study was to determine the optimal experimental conditions to develop a methodology for microbiological assay of apramycin employing microplate and kinetic reading mode, and to validate the developed method, through evaluation of parameters of selectivity, linearity, linear range, limits of detection and quantification, accuracy and precision. The turbidimetric assay principle is simple: the test solution is added to a suspension of test microorganism in culture media, the mixture is incubated under appropriate conditions and the microbial growth is measured by photometric reading. Microplate with kinetic reading mode employed in antibiotic assay is of considerable interest since it allows reduction of material and analysis time and enables a large number of samples to be analyzed simultaneously, with automated reading and calculating. Established conditions considered the standard-curve of apramycin at concentrations from 5.0 to 35.0 μg mL-1, and tryptic soy broth inoculated with 5% Escherichia coli (ATCC 8739 suspension. Satisfactory results were obtained with 2 hours of incubation. The developed method showed appropriate selectivity, linearity in the range from 5.0 to 35.0 μg mL-1, limits of detection and quantification of 0.1 and 0.4 μg mL-1, respectively, as well as satisfactory accuracy (recuperation = 98.5% and precision (RSD = 6.0%. Microplate assay combined the characteristics of microbiological (evaluation of antibiotic activity against sensitive test microorganism and physico-chemical (operationally straightforward and faster results assays.O objetivo deste trabalho é determinar as condições experimentais ideais para o desenvolvimento de metodologia para a dosagem microbiológica de apramicina empregando microplacas e modo de leitura cinético e validar o método desenvolvido, através da avaliação dos parâmetros de especificidade e seletividade, linearidade, faixa ou intervalo linear, limite de detecção e

  9. Determination of uptake kinetics (sampling rates) by lipid-containing semipermeable membrane devices (SPMDs) for polycyclic aromatic hydrocarbons (PAHs) in water

    Science.gov (United States)

    Huckins, J.N.; Petty, J.D.; Orazio, C.E.; Lebo, J.A.; Clark, R.C.; Gibson, V.L.; Gala, W.R.; Echols, K.R.

    1999-01-01

    The use of lipid-containing semipermeable membrane devices (SPMDs) is becoming commonplace, but very little sampling rate data are available for the estimation of ambient contaminant concentrations from analyte levels in exposed SPMDs. We determined the aqueous sampling rates (R(s)s; expressed as effective volumes of water extracted daily) of the standard (commercially available design) 1-g triolein SPMD for 15 of the priority pollutant (PP) polycyclic aromatic hydrocarbons (PAHs) at multiple temperatures and concentrations. Under the experimental conditions of this study, recovery- corrected R(s) values for PP PAHs ranged from ???1.0 to 8.0 L/d. These values would be expected to be influenced by significant changes (relative to this study) in water temperature, degree of biofouling, and current velocity- turbulence. Included in this paper is a discussion of the effects of temperature and octanol-water partition coefficient (K(ow)); the impacts of biofouling and hydrodynamics are reported separately. Overall, SPMDs responded proportionally to aqueous PAH concentrations; i.e., SPMD R(s) values and SPMD-water concentration factors were independent of aqueous concentrations. Temperature effects (10, 18, and 26 ??C) on Rs values appeared to be complex but were relatively small.The use of lipid-containing semipermeable membrane devices (SPMDs) is becoming commonplace, but very little sampling rate data are available for the estimation of ambient contaminant concentrations from analyte levels in exposed SPMDs. We determined the aqueous sampling rates (Rss; expressed as effective volumes of water extracted daily) of the standard (commercially available design) 1-g triolein SPMD for 15 of the priority pollutant (PP) polycyclic aromatic hydrocarbons (PAHs) at multiple temperatures and concentrations. Under the experimental conditions of this study, recovery-corrected Rs values for PP PAHs ranged from ???1.0 to 8.0 L/d. These values would be expected to be influenced by

  10. FLYWHEEL BASED KINETIC ENERGY RECOVERY SYSTEMS (KERS INTEGRATED IN VEHICLES

    Directory of Open Access Journals (Sweden)

    THOMAS MATHEWS

    2013-09-01

    Full Text Available Today, many hybrid electric vehicles have been developed in order to reduce the consumption of fossil fuels; unfortunately these vehicles require electrochemical batteries to store energy, with high costs as well as poor conversion efficiencies. By integrating flywheel hybrid systems, these drawbacks can be overcome and can potentially replace battery powered hybrid vehicles cost effectively. The paper will explain the engineering, mechanics of the flywheel system and it’s working in detail. Each component of the flywheel-based kineticenergy recovery system will also be described. The advantages of this technology over the electric hybrids will be elucidated carefully. The latest advancements in the field, the potential future and scope of the flywheelhybrid will be assessed.

  11. Interacting multiagent systems kinetic equations and Monte Carlo methods

    CERN Document Server

    Pareschi, Lorenzo

    2014-01-01

    The description of emerging collective phenomena and self-organization in systems composed of large numbers of individuals has gained increasing interest from various research communities in biology, ecology, robotics and control theory, as well as sociology and economics. Applied mathematics is concerned with the construction, analysis and interpretation of mathematical models that can shed light on significant problems of the natural sciences as well as our daily lives. To this set of problems belongs the description of the collective behaviours of complex systems composed by a large enough number of individuals. Examples of such systems are interacting agents in a financial market, potential voters during political elections, or groups of animals with a tendency to flock or herd. Among other possible approaches, this book provides a step-by-step introduction to the mathematical modelling based on a mesoscopic description and the construction of efficient simulation algorithms by Monte Carlo methods. The ar...

  12. Kinetic double-layer model of aerosol surface chemistry and gas-particle interactions (K2-SURF): Degradation of polycyclic aromatic hydrocarbons exposed to O3, NO2, H2O, OH and NO3

    Science.gov (United States)

    Shiraiwa, Manabu; Garland, Rebecca M.; Pöschl, Ulrich

    2010-05-01

    We present a kinetic double-layer surface model (K2-SURF) that describes the degradation of polycyclic aromatic hydrocarbons (PAHs) on aerosol particles exposed to ozone, nitrogen dioxide, water vapor, hydroxyl and nitrate radicals [1]. The model is based on multiple experimental studies of PAH degradation and on the Pöschl-Rudich-Ammann (PRA) framework [2] for aerosol and cloud surface chemistry and gas-particle interactions. For a wide range of substrates, including solid and liquid organic and inorganic substances (soot, silica, sodium chloride, octanol/decanol, organic acids, etc.), the concentration- and time-dependence of the heterogeneous reaction between PAHs and O3 can be efficiently described with a Langmuir-Hinshelwood-type mechanism. Depending on the substrate material, the Langmuir adsorption constants for O3 vary over three orders of magnitude, and the second-order rate coefficients for the surface layer reaction of O3 with different PAH vary over two orders of magnitude. The available data indicate that the Langmuir adsorption constants for NO2 are similar to those of O3, while those of H2O are several orders of magnitude smaller. The desorption lifetimes and adsorption enthalpies suggest chemisorption of NO2 and O3 and physisorption of H2O. Note, however, that the exact reaction mechanisms, rate limiting steps and possible intermediates still remain to be resolved (e.g., surface diffusion and formation of O atoms or O3- ions at the surface). The K2-SURF model enables the calculation of ozone uptake coefficients, γO3, and of PAH concentrations in the quasi-static particle surface layer. Competitive adsorption and chemical transformation of the surface (aging) lead to a strong non-linear dependence of γO3 on time and gas phase composition, with different characteristics under dilute atmospheric and concentrated laboratory conditions. Under typical ambient conditions, γO3 of PAH-coated aerosol particles are expected to be in the range of 10-6 - 10

  13. Impact of ligand protonation on higher-order metal complexation kinetics in aqueous systems

    NARCIS (Netherlands)

    Town, R.M.; Leeuwen, van H.P.

    2008-01-01

    The impact of ligand protonation on the complexation kinetics of higher-order complexes is quantitatively described. The theory is formulated on the basis of the usual situation for metal complex formation in aqueous systems in which the exchange of water for the ligand in the inner coordination sph

  14. Impact of ligand protonation on higher-order metal complexation kinetics in aqueous systems

    NARCIS (Netherlands)

    Town, R.M.; Leeuwen, van H.P.

    2008-01-01

    The impact of ligand protonation on the complexation kinetics of higher-order complexes is quantitatively described. The theory is formulated on the basis of the usual situation for metal complex formation in aqueous systems in which the exchange of water for the ligand in the inner coordination sph

  15. THE APPLICATION OF THE KINETIC FORMULATION TO A SYSTEM OF QUADRATIC FLUX

    Institute of Scientific and Technical Information of China (English)

    Cheng Zhixin

    2009-01-01

    In this article, the author uses the compensated compactness method coupled with some basic ideas of the kinetic formulation developed by Lions, Perthame, Souganidis and Tadmor to give a refined proof for the existence of global entropy solutions to a system of quadratic flux. The fire-new method of reduction of Young measures is a pith of this work.

  16. On the graph and systems analysis of reversible chemical reaction networks with mass action kinetics

    NARCIS (Netherlands)

    Rao, Shodhan; Jayawardhana, Bayu; Schaft, Arjan van der

    2012-01-01

    Motivated by the recent progresses on the interplay between the graph theory and systems theory, we revisit the analysis of reversible chemical reaction networks described by mass action kinetics by reformulating it using the graph knowledge of the underlying networks. Based on this formulation, we

  17. Toward a Kinetic Model for Acrylamide Formation in a Glucose-Asparagine Reaction System

    NARCIS (Netherlands)

    Knol, J.J.; Loon, W.A.M.; Linssen, J.P.H.; Ruck, A.L.; Boekel, van M.A.J.S.

    2005-01-01

    A kinetic model for the formation of acrylamide in a glucose-asparagine reaction system is pro-posed. Equimolar solutions (0.2 M) of glucose and asparagine were heated at different tempera-tures (120-200 C) at pH 6.8. Besides the reactants, acrylamide, fructose, and melanoidins were quantified after

  18. A Review of the Mechanism and Kinetics of Electrochemical Hydrogen Entry and Degradation of Metallic Systems

    Science.gov (United States)

    1990-01-01

    Acad. Tokyo, Japan 15: 39- 26. Frumkin, A. N., Slygin, A., 1953. Acta Physicochim. URSS 3: 791- 27. Vetter, K. J. 1967. Electrochemical Kinetics...CA 93940 China Lake, CA 93555 A-TN: Mechanical Engineering ATTN: Library Department 1 Naval Air Systems Command NASA Washington, DC 20360 Lewis

  19. Correlation Effects in Kinetics of One-Dimensional Atomic Systems

    Directory of Open Access Journals (Sweden)

    V. D. Borman

    2013-01-01

    properties of 1D systems (such as spatial heterogeneity that is associated with strong density fluctuations, the lack of phase transitions, the presence of frozen disorder, confinement, and blocked movement of nuclear particle by its neighbours in nonequilibrium phenomena by considering the four examples. The anomalous transport in zeolite channels is considered. The mechanism of the transport may appear in carbon nanotubes and MOF structures, relaxation, mechanical properties, and stability of nonequilibrium states of free chains of metal atoms, non-Einstein atomic mobility in 1D atomic systems. Also we discuss atomic transport and separation of two-component mixture of atoms in a 1D system—a zeolite membrane with subnanometer channels. We discuss the atomic transport and separation of two-component mixture of atoms in a 1D system—zeolite membrane with subnanometer channels. These phenomena are described by the response function method for nonequilibrium systems of arbitrary density that allows us to calculate the dynamic response function and the spectrum of relaxation of density fluctuations 1D atomic system.

  20. The applicability of activities in kinetic expressions: A more fundamental approach to represent the kinetics of the system CO2–OH-salt in terms of activities

    NARCIS (Netherlands)

    Haubrock, J.; Hogendoorn, J.A.; Versteeg, G.F.

    2007-01-01

    The applicability of utilizing activities instead of concentrations in kinetic expressions has been investigated using the reaction of CO2 in sodium hydroxide solutions also containing different neutral salts (LiCl, KCl and NaCl) as model system. For hydroxide systems it is known that when the react

  1. Comparison Of A Neutron Kinetics Parameter For A Polyethylene Moderated Highly Enriched Uranium System

    Energy Technology Data Exchange (ETDEWEB)

    McKenzie, IV, George Espy [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Goda, Joetta Marie [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Grove, Travis Justin [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Sanchez, Rene Gerardo [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-04-17

    This paper examines the comparison of MCNP® code’s capability to calculate kinetics parameters effectively for a thermal system containing highly enriched uranium (HEU). The Rossi-α parameter was chosen for this examination because it is relatively easy to measure as well as easy to calculate using MCNP®’s kopts card. The Rossi-α also incorporates many other parameters of interest in nuclear kinetics most of which are more difficult to precisely measure. The comparison looks at two different nuclear data libraries for comparison to the experimental data. These libraries are ENDF/BVI (.66c) and ENDF/BVII (.80c).

  2. Kinetic Modification on Hydrogen Desorption of Lithium Hydride and Magnesium Amide System

    OpenAIRE

    Hiroki Miyaoka; Yongming Wang,; Satoshi Hino; Shigehito Isobe; Kazuhiko Tokoyoda; Takayuki Ichikawa; Yoshitsugu Kojima

    2015-01-01

    Various synthesis and rehydrogenation processes of lithium hydride (LiH) and magnesium amide (Mg(NH2)2) system with 8:3 molar ratio are investigated to understand the kinetic factors and effectively utilize the essential hydrogen desorption properties. For the hydrogen desorption with a solid-solid reaction, it is expected that the kinetic properties become worse by the sintering and phase separation. In fact, it is experimentally found that the low crystalline size and the close contact of L...

  3. Computational model, method, and system for kinetically-tailoring multi-drug chemotherapy for individuals

    Science.gov (United States)

    Gardner, Shea Nicole

    2007-10-23

    A method and system for tailoring treatment regimens to individual patients with diseased cells exhibiting evolution of resistance to such treatments. A mathematical model is provided which models rates of population change of proliferating and quiescent diseased cells using cell kinetics and evolution of resistance of the diseased cells, and pharmacokinetic and pharmacodynamic models. Cell kinetic parameters are obtained from an individual patient and applied to the mathematical model to solve for a plurality of treatment regimens, each having a quantitative efficacy value associated therewith. A treatment regimen may then be selected from the plurlaity of treatment options based on the efficacy value.

  4. Removal of antibiotics from piggery wastewater by biological aerated filter system: Treatment efficiency and biodegradation kinetics.

    Science.gov (United States)

    Chen, Jun; Liu, You-Sheng; Zhang, Jin-Na; Yang, Yong-Qiang; Hu, Li-Xin; Yang, Yuan-Yuan; Zhao, Jian-Liang; Chen, Fan-Rong; Ying, Guang-Guo

    2017-08-01

    This study aimed to investigate the removal efficiency and mechanism for antibiotics in swine wastewater by a biological aerated filter system (BAF system) in combination with laboratory aerobic and anaerobic incubation experiments. Nine antibiotics including sulfamonomethoxine, sulfachloropyridazine, sulfamethazine, trimethoprim, norfloxacin, ofloxacin, lincomycin, leucomycin and oxytetracycline were detected in the wastewater with concentrations up to 192,000ng/L. The results from this pilot study showed efficient removals (>82%) of the conventional wastewater pollutants (BOD5, COD, TN and NH3-N) and the detected nine antibiotics by the BAF system. Laboratory simulation experiment showed first-order dissipation kinetics for the nine antibiotics in the wastewater under aerobic and anaerobic conditions. The biodegradation kinetic parameters successfully predicted the fate of the nine antibiotics in the BAF system. This suggests that biodegradation was the dominant process for antibiotic removal in the BAF system. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. Method of treating emissions of a hybrid vehicle with a hydrocarbon absorber and a catalyst bypass system

    Science.gov (United States)

    Roos, Bryan Nathaniel; Gonze, Eugene V; Santoso, Halim G; Spohn, Brian L

    2014-01-14

    A method of treating emissions from an internal combustion engine of a hybrid vehicle includes directing a flow of air created by the internal combustion engine when the internal combustion engine is spinning but not being fueled through a hydrocarbon absorber to collect hydrocarbons within the flow of air. When the hydrocarbon absorber is full and unable to collect additional hydrocarbons, the flow of air is directed through an electrically heated catalyst to treat the flow of air and remove the hydrocarbons. When the hydrocarbon absorber is not full and able to collect additional hydrocarbons, the flow of air is directed through a bypass path that bypasses the electrically heated catalyst to conserve the thermal energy stored within the electrically heated catalyst.

  6. Characterization of hydrocarbon utilizing fungi from hydrocarbon ...

    African Journals Online (AJOL)

    Prof. Ogunji

    hydrocarbon polluted sediments and water .... ecosystem may result in selective increase or decrease in microbial population (Okpokwasili ... been implicated in degradation of hydrocarbons such as crude oil, polyaromatic hydrocarbons and.

  7. Quantitative Polymerase Chain Reaction for Microbial Growth Kinetics of Mixed Culture System.

    Science.gov (United States)

    Cotto, Ada; Looper, Jessica K; Mota, Linda C; Son, Ahjeong

    2015-11-01

    Microbial growth kinetics is often used to optimize environmental processes owing to its relation to the breakdown of substrate (contaminants). However, the quantification of bacterial populations in the environment is difficult owing to the challenges of monitoring a specific bacterial population within a diverse microbial community. Conventional methods are unable to detect and quantify the growth of individual strains separately in the mixed culture reactor. This work describes a novel quantitative PCR (qPCR)-based genomic approach to quantify each species in mixed culture and interpret its growth kinetics in the mixed system. Batch experiments were performed for both single and dual cultures of Pseudomonas putida and Escherichia coli K12 to obtain Monod kinetic parameters (μmax and Ks). The growth curves and kinetics obtained by conventional methods (i.e., dry weight measurement and absorbance reading) were compared with that obtained by qPCR assay. We anticipate that the adoption of this qPCR-based genomic assay can contribute significantly to traditional microbial kinetics, modeling practice, and the operation of bioreactors, where handling of complex mixed cultures is required.

  8. Kinetics of Chlorine Decay in Water Distribution Systems

    Institute of Scientific and Technical Information of China (English)

    周建华; 薛罡; 赵洪宾; 汪永辉; 郭美芳

    2004-01-01

    A combined first and second-order model, which includes bulk decay and wall decay, was developed to describe chlorine decay in water distribution systems. In the model the bulk decay has complex relationships with total organic carbon (TOC), the initial chlorine concentration and the temperature. Except for the initial stages they can be simplified into a linear increase with TOC, a linear decrease with initial chlorine concentration and an exponential relationship with the temperature. The model also explains why chlorine decays rapidly in the initial stages. The parameters of model are determined by deriving the best fitness with experimental data. And the accuracy of model has been verified by using the experimental data and the monitoring data in a distribution system.

  9. Kinetic theory of a longitudinally expanding system of scalar particles

    CERN Document Server

    Epelbaum, Thomas; Jeon, Sangyong; Moore, Guy; Wu, Bin

    2015-01-01

    A simple kinematical argument suggests that the classical approximation may be inadequate to describe the evolution of a system with an anisotropic particle distribution. In order to verify this quantitatively, we study the Boltzmann equation for a longitudinally expanding system of scalar particles interacting with a $\\phi^4$ coupling, that mimics the kinematics of a heavy ion collision at very high energy. We consider only elastic $2\\to 2$ scatterings, and we allow the formation of a Bose-Einstein condensate in overpopulated situations by solving the coupled equations for the particle distribution and the particle density in the zero mode. For generic CGC-like initial conditions with a large occupation number and a moderate coupling, the solutions of the full Boltzmann equation do not follow a classical attractor behavior.

  10. MCNP5 study on kinetics parameters of coupled fast-thermal system HERBE

    Directory of Open Access Journals (Sweden)

    Pešić Milan P.

    2011-01-01

    Full Text Available New validation of the well-known Monte Carlo code MCNP5 against measured criticality and kinetics data for the coupled fast-thermal HERBE System at the Reactor B critical assembly is shown in this paper. Results of earlier calculations of these criticality and kinetics parameters, done by combination of transport and diffusion codes using two-dimension geometry model are compared to results of new calculations carried out by the MCNP5 code in three-dimension geometry. Satisfactory agreements in comparison of new results with experimental data, in spite complex heterogeneous composition of the HERBE core, are achieved confirming that MCNP5 code could apply successfully to study on HERBE kinetics parameters after uncertainties in impurities in material compositions and positions of fuel elements in fast zone were removed.

  11. [Changes in Kinetics of Chemiluminescence of Plasma as a Measure of Systemic Oxidative Stress in Humans].

    Science.gov (United States)

    Sozarukova, M M; Polimova, A M; Proskurnina, E V; Vladimirov, Yu A

    2016-01-01

    Oxidative stress is a pathogenetic factor of many diseases. The control of its level is important for early diagnosis and therapy adjustment. In this work, antioxidant status was estimated in blood plasma. In the system of 2,2'-azo-bis(2-amidinopropane)dihydrochloride-luminol a set of chemiluminescence kinetic curve parameters is proposed for oxidative stress level estimation (the latent period τ(lat) and the increasing of analytical signal ΔI(CL)). Uric acid and albumin were shown as the main components that responsible for changes in chemiluminescence kinetic curve of plasma. Serum albumin undergoes oxidative modification in dose-depend manner under the action of UV irradiation, it causes the enhancement of antioxidant properties. Changes in plasma chemiluminescence kinetics are proposed as a measure of oxidative stress in human body.

  12. Transport Phenomena and Interfacial Kinetics in Multiphase Combustion Systems. Revision

    Science.gov (United States)

    1992-08-01

    not be interpreted as necessarily the official policy or the endorsements, either expressed or implied, of the Air Force Office of Scientific Research...43 867. 1991 0021 8502,91 S3.00+O.0 Pnnted in Gmat Britain C 1991 Pupmon Prm pic CORRECTION FOR SAMPLING ERRORS DUE TO COAGULATION AND WALL LOSS IN...for Brownian aerosols (in the absence of appreciable inertial- and sedimentation-phenomena), as well as guide the design/selection of sampling systems

  13. Development of patient collation system by kinetic analysis for chest dynamic radiogram with flat panel detector

    Science.gov (United States)

    Tsuchiya, Yuichiro; Kodera, Yoshie

    2006-03-01

    In the picture archiving and communication system (PACS) environment, it is important that all images be stored in the correct location. However, if information such as the patient's name or identification number has been entered incorrectly, it is difficult to notice the error. The present study was performed to develop a system of patient collation automatically for dynamic radiogram examination by a kinetic analysis, and to evaluate the performance of the system. Dynamic chest radiographs during respiration were obtained by using a modified flat panel detector system. Our computer algorithm developed in this study was consisted of two main procedures, kinetic map imaging processing, and collation processing. Kinetic map processing is a new algorithm to visualize a movement for dynamic radiography; direction classification of optical flows and intensity-density transformation technique was performed. Collation processing consisted of analysis with an artificial neural network (ANN) and discrimination for Mahalanobis' generalized distance, those procedures were performed to evaluate a similarity of combination for the same person. Finally, we investigated the performance of our system using eight healthy volunteers' radiographs. The performance was shown as a sensitivity and specificity. The sensitivity and specificity for our system were shown 100% and 100%, respectively. This result indicated that our system has excellent performance for recognition of a patient. Our system will be useful in PACS management for dynamic chest radiography.

  14. The Evolution of Multicomponent Systems at High Pressures: VI. The Thermodynamic Stability of the Hydrogen-Carbon System: The Genesis of Hydrocarbons and the Origin of Petroleum

    CERN Document Server

    Kenney, J F; Bendeliani, N A; Alekseev, V A; Kutcherov, Vladimir G.; Bendeliani, Nikolai A.; Alekseev, Vladimir A.

    2002-01-01

    The spontaneous genesis of hydrocarbons which comprise natural petroleum have been analyzed by chemical thermodynamic stability theory. The constraints imposed upon chemical evolution by the second law of thermodynamics are briefly reviewed; and the effective prohibition of transformation, in the regime of temperatures and pressures characteristic of the near-surface crust of the Earth, of biological molecules into hydrocarbon molecules heavier than methane is recognized. A general, first-principles equation of state has been developed by extending scaled particle theory (SPT) and by using the technique of the factored partition function of the Simplified Perturbed Hard Chain Theory (SPHCT). The chemical potentials, and the respective thermodynamic Affinity, have been calculated for typical components of the hydrogen-carbon (H-C) system over a range pressures between 1-100 kbar, and at temperatures consistent with those of the depths of the Earth at such pressures. The theoretical analyses establish that the ...

  15. Distribution and sources of aliphatic and polycyclic aromatic hydrocarbons in suspended particulate matter in water from two Brazilian estuarine systems

    Science.gov (United States)

    Maioli, Otávio L. G.; Rodrigues, Kamila C.; Knoppers, Bastiaan A.; Azevedo, Débora A.

    2011-07-01

    The levels of selected organic markers, including 17 polycyclic aromatic hydrocarbons (PAHs), 16 of which are classified as priority pollutants by the US-EPA and perylene, aliphatic hydrocarbons (total and linear alkanes) and petroleum biomarkers (hopanes and steranes), were measured in suspended particulate matter (SPM) of the Mundaú-Manguaba estuarine-lagoon system (MMELS) in northeastern Brazil and the Paraíba do Sul River (PSR) estuary in southeastern Brazil, both of which are affected by sugarcane agriculture and urbanization. A total of 33 surface water samples of SPM were collected (22 from the MMELS and 11 from the PSR). The ∑16PAH ranged from 221 to 1243 ng g -1 in the MMELS and from 228 to 1814 ng g -1 in the PSR. Hopane and sterane concentrations in the PSR were higher than in the MMELS due to the input from petrogenic sources in PSR. The contributions of higher plants were also observed by n-alkane analyses. The PAH isomeric ratios indicated that the SPM from MMELS showed characteristics of combustion from biomass or petroleum and PSR was associated to petrogenic input, either from combustion or from unburned petroleum. Three sampling sites located near to the sugarcane plant and mouth of the rivers showed higher PAH concentrations and may largely be considered as highly contaminated. However, levels of n-alkanes and petroleum biomarkers in both study areas were relatively low.

  16. Kinetic limitations of the Mg(2)Si system for reversible hydrogen storage.

    Science.gov (United States)

    Kelly, Stephen T; Van Atta, Sky L; Vajo, John J; Olson, Gregory L; Clemens, B M

    2009-05-20

    Despite the promising thermodynamics and storage capacities of many destabilized metal hydride hydrogen storage material systems, they are often kinetically limited from achieving practical and reversible behavior. Such is the case with the Mg2Si system. We investigated the kinetic mechanisms responsible for limiting the reversibility of the MgH2+Si system using thin films as a controlled research platform. We observed that the reaction MgH2 + 1/2Mg2Si + H2 is limited by the mass transport of Mg and Si into separate phases. Hydrogen readily diffuses through the Mg2Si material and nucleating MgH2 phase growth does not result in reaction completion. By depositing and characterizing multilayer films of Mg2Si and Mg with varying Mg2Si layer thicknesses, we conclude that the hydrogenation reaction consumes no more than 1 nm of Mg2Si, making this system impractical for reversible hydrogen storage.

  17. Study of the Raveling Resistance of Porous Asphalt Pavements Used in Sustainable Drainage Systems Affected by Hydrocarbon Spills

    Directory of Open Access Journals (Sweden)

    Jorge Rodriguez-Hernandez

    2015-12-01

    Full Text Available Permeable pavements are one of the most commonly-used sustainable drainage systems (SuDS in urban areas for managing stormwater runoff problems. Porous asphalt is widely used in surface layers of permeable pavement systems, where it can suffer from accidental oil spills from vehicles. Oil spills affect bituminous mixes through the solvent action of the hydrocarbons on the bitumen, reducing the raveling resistance of asphalt pavements. In order to assess the raveling resistance in porous asphalt pavements, the Cantabro abrasion test was performed on 200 test samples after applying controlled oil spills. Three different types of binders were used: conventional bitumen, polymer-modified bitumen and special fuel-resistant bitumen. After analyzing the results, it was concluded that the most suitable bitumen to protect against oil leakages is the polymer-modified one, which is far better than the other two types of bitumen tested.

  18. Vapor-Liquid Equilibrium of Toluene-Polycyclic Aromatic Hydrocarbon System in Sub-and Supercritical State

    Institute of Scientific and Technical Information of China (English)

    Cheol-Joong; KIM; Dong-Bok; WON; 等

    2002-01-01

    The phase behaviors of toluene/polycyclic aromatic hydrocarbon mixture systems were investigated with a continuous-flow type apparatus at 573.2,598.2.623.2 and 648.2K,while the pressure changed from 1 tp 5 MPa,The pseudo-binary phase behaviors were predicted with the Peng-Robinson equation of state with interaction parameters between toluene and pseudo-components considered.The phase diagrams of the system have been classified following the category of phase boundary diagram models.The extraction selectivity and efficiency of toluene as a solvent was discussed by comparing with that of hexane .The prediction model for selectivity was also suggested.

  19. Incised valley filling deposits: an important pathway system for long-distance hydrocarbon migration——a case study of the Fulaerji Oilfield in the Songliao Basin

    Institute of Scientific and Technical Information of China (English)

    Xin Renchen; Liu Hao; Li Guifan

    2009-01-01

    In this paper, incised valley filling deposits, which formed an important pathway system for long-distance hydrocarbon migration, are discussed in detail based on core and logging data. The sequence SQy23 of the Cretaceous Yaojia Formation is the main hydrocarbon-beating layer in the Fulaerji Oilfield. The hydrocarbon source of the oilfield is the Qijia-Gulong Sag which is about 80 km away from the Fulaerji Oilfield. The transport layer of long-distance hydrocarbon migration is the overlapped sandstone complex which fills the incised valley. The incised valley developed during the depositional period from the late Qingshankou Formation to the early Yaojia Formation of Cretaceous (SQqn4-SQy1)was about 70 km long and 20 km wide, and extended in the NW-SE direction. The overlapped filling of the incised valley mainly occurred in the expanding system tract of the third-order sequence SQy23 (ESTy23). Towards the basin, incised valley filling deposits overlapped on the delta developed in the early period, and towards the basin margin, incised valley filling deposits were covered by the shore-shallow lacustrine sandy beach bar developed in the maximum flooding period. All of the delta, the incised valley filling and the shore-shallow sandy beach bar are sandstone-rich, and have high porosity and permeability, and can form an effective hydrocarbon migration and accumulation system. Deltaic sand bodies collected and pumped hydrocarbon from the active source, incised valley filling depositional system completed the long-distance hydrocarbon migration, and lithological traps of shore-shallow lacustrine sandy beach bar accumulated hydrocarbon. The incised valley filling sequences are multi-cycle: an integrated short- term filling cycle was developed on the erosion surface, and the sequences upward were mud-gravel stone, medium-fine sandstone containing terrigenous gravels and muddy pebbles with cross bedding, silty mudstone with ripple bedding, and mudstone. The incised valley

  20. KINETIC MODELLING AND PERFORMANCE ANALYSIS OF THE FOUR-POST-FRAME LIFTINGMECHANICAL SYSTEM

    Institute of Scientific and Technical Information of China (English)

    高建华; 杨汝清; 胡洪国

    2001-01-01

    The kinetic model of the four-post-frame lifting mechanical system was established. The stiffness and damping matrices of differential equations of motion were obtained by using Lagrange's equations. And the dynamic characteristics of system were analyzed by modal analysis method. Based upon this, the modifications of structural parameters which can improve dynamic performance were discussed. The low-level high-speed palletizer MDJ1200L was taken as a real case in the paper.

  1. Enabling kinetic micro-penetrator technology for Solar System research

    Science.gov (United States)

    Gowen, R. A.

    2008-09-01

    Whilst the concept of high speed impacting penetrator probes is not new, recent highly successful ground test results have considerably improved the perception that these can be a viable and useful addition to the current toolbox of planetary probes. Previous developments only led to a single deployment (Deep Space-2 to Mars on the ill fated NASA Mars Polar Lander mission in 1999) where neither the soft lander nor penetrator was ever heard from, which is not a logical basis for dismissing penetrator technology. Other space penetrator programmes have included the Russian Mars'96 ~80m/s penetrators for which the whole mission was lost before the spacecraft left Earth orbit, and the Japanese Lunar-A program which was cancelled after a lengthy development program which however saw multiple successful ground trials. The Japanese penetrators were designed for ~300m/s impact. The current UK penetrator developments are actively working towards full space qualification for a Lunar penetrators (MoonLITE mission), which would also provide a significant technical demonstration towards the development of smaller, shorter lived penetrators for exploring other solar system objects. We are advocating delivered micro-penetrators in the mass range ~4-10Kg, (preceded by ~13Kg Lunar penetrator MoonLITE development program), impacting at around 100-500m/s and carrying a scientific payload of around 2Kg. Additional mass is required to deliver the probes from `orbit' to surface which is dependent upon the particular planetary body in question. The mass per descent module therefore involves and additional element which, for a descent through an atmosphere could be quite modest, while for a flyby deployment, can be substantial. For Europa we estimate a descent module mass of ~13 Kg, while for Enceladus the value is ~40Kg for Enceladus since a deceleration of ~3.8 kms-1 is needed from a Titan orbit. The delivery system could consist of a rocket deceleration motor and attitude control system

  2. Determination of solubility parameters and thermodynamic properties in hydrocarbon-solvent systems by gas chromatography

    Directory of Open Access Journals (Sweden)

    E. Díaz

    2007-06-01

    Full Text Available Gas chromatography used to calculate the specific retention volume of several hydrocarbons in different chromatographic liquid phases (Squalane, Carbowax-400, Carbowax-1500, Carbowax-4000, Amine-220, Dinonyl phthalate, Tributyl phosphate and Trixylenyl phosphate. Some thermodynamic parameters, such as enthalpy of sorption and Flory-Huggins parameters relating the interaction between liquid phases and solutes, were also calculated from the determined retention volumes. Liquid phase solubility parameters of Squalane, Carbowax-400, Carbowax-1500 and Carbowax-4000 at 80 ºC as well as the polar and apolar components were calculated too. A new model was proposed to correlate polar contribution to the solubility parameter of a liquid phase with the specific retention volume of a solute in this liquid phase.

  3. Comparison of Parameter Estimation Methods in Stochastic Chemical Kinetic Models: Examples in Systems Biology.

    Science.gov (United States)

    Gupta, Ankur; Rawlings, James B

    2014-04-01

    Stochastic chemical kinetics has become a staple for mechanistically modeling various phenomena in systems biology. These models, even more so than their deterministic counterparts, pose a challenging problem in the estimation of kinetic parameters from experimental data. As a result of the inherent randomness involved in stochastic chemical kinetic models, the estimation methods tend to be statistical in nature. Three classes of estimation methods are implemented and compared in this paper. The first is the exact method, which uses the continuous-time Markov chain representation of stochastic chemical kinetics and is tractable only for a very restricted class of problems. The next class of methods is based on Markov chain Monte Carlo (MCMC) techniques. The third method, termed conditional density importance sampling (CDIS), is a new method introduced in this paper. The use of these methods is demonstrated on two examples taken from systems biology, one of which is a new model of single-cell viral infection. The applicability, strengths and weaknesses of the three classes of estimation methods are discussed. Using simulated data for the two examples, some guidelines are provided on experimental design to obtain more information from a limited number of measurements.

  4. Elucidation of molecular kinetic schemes from macroscopic traces using system identification.

    Science.gov (United States)

    Fribourg, Miguel; Logothetis, Diomedes E; González-Maeso, Javier; Sealfon, Stuart C; Galocha-Iragüen, Belén; Las-Heras Andrés, Fernando; Brezina, Vladimir

    2017-02-01

    Overall cellular responses to biologically-relevant stimuli are mediated by networks of simpler lower-level processes. Although information about some of these processes can now be obtained by visualizing and recording events at the molecular level, this is still possible only in especially favorable cases. Therefore the development of methods to extract the dynamics and relationships between the different lower-level (microscopic) processes from the overall (macroscopic) response remains a crucial challenge in the understanding of many aspects of physiology. Here we have devised a hybrid computational-analytical method to accomplish this task, the SYStems-based MOLecular kinetic scheme Extractor (SYSMOLE). SYSMOLE utilizes system-identification input-output analysis to obtain a transfer function between the stimulus and the overall cellular response in the Laplace-transformed domain. It then derives a Markov-chain state molecular kinetic scheme uniquely associated with the transfer function by means of a classification procedure and an analytical step that imposes general biological constraints. We first tested SYSMOLE with synthetic data and evaluated its performance in terms of its rate of convergence to the correct molecular kinetic scheme and its robustness to noise. We then examined its performance on real experimental traces by analyzing macroscopic calcium-current traces elicited by membrane depolarization. SYSMOLE derived the correct, previously known molecular kinetic scheme describing the activation and inactivation of the underlying calcium channels and correctly identified the accepted mechanism of action of nifedipine, a calcium-channel blocker clinically used in patients with cardiovascular disease. Finally, we applied SYSMOLE to study the pharmacology of a new class of glutamate antipsychotic drugs and their crosstalk mechanism through a heteromeric complex of G protein-coupled receptors. Our results indicate that our methodology can be successfully

  5. Elucidation of molecular kinetic schemes from macroscopic traces using system identification

    Science.gov (United States)

    González-Maeso, Javier; Sealfon, Stuart C.; Galocha-Iragüen, Belén; Brezina, Vladimir

    2017-01-01

    Overall cellular responses to biologically-relevant stimuli are mediated by networks of simpler lower-level processes. Although information about some of these processes can now be obtained by visualizing and recording events at the molecular level, this is still possible only in especially favorable cases. Therefore the development of methods to extract the dynamics and relationships between the different lower-level (microscopic) processes from the overall (macroscopic) response remains a crucial challenge in the understanding of many aspects of physiology. Here we have devised a hybrid computational-analytical method to accomplish this task, the SYStems-based MOLecular kinetic scheme Extractor (SYSMOLE). SYSMOLE utilizes system-identification input-output analysis to obtain a transfer function between the stimulus and the overall cellular response in the Laplace-transformed domain. It then derives a Markov-chain state molecular kinetic scheme uniquely associated with the transfer function by means of a classification procedure and an analytical step that imposes general biological constraints. We first tested SYSMOLE with synthetic data and evaluated its performance in terms of its rate of convergence to the correct molecular kinetic scheme and its robustness to noise. We then examined its performance on real experimental traces by analyzing macroscopic calcium-current traces elicited by membrane depolarization. SYSMOLE derived the correct, previously known molecular kinetic scheme describing the activation and inactivation of the underlying calcium channels and correctly identified the accepted mechanism of action of nifedipine, a calcium-channel blocker clinically used in patients with cardiovascular disease. Finally, we applied SYSMOLE to study the pharmacology of a new class of glutamate antipsychotic drugs and their crosstalk mechanism through a heteromeric complex of G protein-coupled receptors. Our results indicate that our methodology can be successfully

  6. 33 CFR 157.166 - Hydrocarbon emissions.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 2 2010-07-01 2010-07-01 false Hydrocarbon emissions. 157.166... Crude Oil Washing (COW) System on Tank Vessels Cow Operations § 157.166 Hydrocarbon emissions. If the... ballasted in that port the hydrocarbon vapors in each tank are contained by a means under § 157.132....

  7. Compositions and methods for hydrocarbon functionalization

    Energy Technology Data Exchange (ETDEWEB)

    Gunnoe, Thomas Brent; Fortman, George; Boaz, Nicholas C.; Groves, John T.

    2017-03-28

    Embodiments of the present disclosure provide for methods of hydrocarbon functionalization, methods and systems for converting a hydrocarbon into a compound including at least one group ((e.g., hydroxyl group) (e.g., methane to methanol)), functionalized hydrocarbons, and the like.

  8. Determining Enzyme Kinetics for Systems Biology with Nuclear Magnetic Resonance Spectroscopy

    Directory of Open Access Journals (Sweden)

    Johann J. Eicher

    2012-11-01

    Full Text Available Enzyme kinetics for systems biology should ideally yield information about the enzyme’s activity under in vivo conditions, including such reaction features as substrate cooperativity, reversibility and allostery, and be applicable to enzymatic reactions with multiple substrates. A large body of enzyme-kinetic data in the literature is based on the uni-substrate Michaelis–Menten equation, which makes unnatural assumptions about enzymatic reactions (e.g., irreversibility, and its application in systems biology models is therefore limited. To overcome this limitation, we have utilised NMR time-course data in a combined theoretical and experimental approach to parameterize the generic reversible Hill equation, which is capable of describing enzymatic reactions in terms of all the properties mentioned above and has fewer parameters than detailed mechanistic kinetic equations; these parameters are moreover defined operationally. Traditionally, enzyme kinetic data have been obtained from initial-rate studies, often using assays coupled to NAD(PH-producing or NAD(PH-consuming reactions. However, these assays are very labour-intensive, especially for detailed characterisation of multi-substrate reactions. We here present a cost-effective and relatively rapid method for obtaining enzyme-kinetic parameters from metabolite time-course data generated using NMR spectroscopy. The method requires fewer runs than traditional initial-rate studies and yields more information per experiment, as whole time-courses are analyzed and used for parameter fitting. Additionally, this approach allows real-time simultaneous quantification of all metabolites present in the assay system (including products and allosteric modifiers, which demonstrates the superiority of NMR over traditional spectrophotometric coupled enzyme assays. The methodology presented is applied to the elucidation of kinetic parameters for two coupled glycolytic enzymes from Escherichia coli

  9. Kinetics of petroleum hydrocarbon degradation in soil and diversity of microbial community during composting%石油烃类污染物降解动力学和微生物群落多样性分析

    Institute of Scientific and Technical Information of China (English)

    甄丽莎; 谷洁; 胡婷; 刘晨; 贾凤安; 吕睿

    2015-01-01

    为了探讨不同初始浓度石油污染土壤堆腐化修复机制,以石油降解菌剂和腐熟鸡粪为调理剂,研究了初始浓度分别为5000(T1)、10000(T2)和50000 mg/kg(T3)的石油污染土壤堆腐化修复过程石油烃类污染物降解动力学特征和微生物群落多样性。结果表明:堆腐化修复过程石油烃类污染物降解符合一级反应动力学,反应常数分别为0.012、0.094和0.050 d-1,半衰期分别为6.79、7.37和13.86 d。整个堆腐过程石油烃类污染物平均降解速率分别为112.08、230.05和887.93 mg/(kg·d)。3个处理的孔平均颜色变化率(average well color development)和碳源利用率(除芳香烃类化合物外)随堆腐进程的推进逐渐升高,在堆腐中、后期达到最大,T3处理显著高于T1、T2处理。多聚物类和糖类代谢群是堆腐体系中的优势菌群。主成分分析表明3个处理的微生物群落差异显著(除第9天外),起分异作用的碳源主要是糖类和羧酸类。微生物群落的丰富度指数和均一度指数随堆腐进程的推进逐渐升高并在堆腐后期达到最大,与T1处理相比, T3处理分别高了0.21%和17.64%,差异达到显著水平(P0.05)。堆肥结束时3个处理的种子发芽指数(seed germination index, SGI)分别比堆腐初期提高了18.26%、20.42%和36.41%。该研究结果为黄土高原不同程度石油污染土壤堆腐化修复的应用提供参考依据和理论基础。%In order to investigate the mechanism of bioremediation of petroleum hydrocarbon-contaminated soil by composting, an experiment was conducted with bacteria agent and mature chicken manure as amendment. We studied the kinetics of petroleum hydrocarbon degradation and the diversity of microbial community during the bioremediation of petroleum hydrocarbon-contaminated soil by composting with different concentrations. The concentrations included 5 000 mg/kg (T1), 10 000 mg/kg (T2

  10. Upgrading light hydrocarbons via tandem catalysis: a dual homogeneous Ta/Ir system for alkane/alkene coupling.

    Science.gov (United States)

    Leitch, David C; Lam, Yan Choi; Labinger, Jay A; Bercaw, John E

    2013-07-17

    Light alkanes and alkenes are abundant but are underutilized as energy carriers because of their high volatility and low energy density. A tandem catalytic approach for the coupling of alkanes and alkenes has been developed in order to upgrade these light hydrocarbons into heavier fuel molecules. This process involves alkane dehydrogenation by a pincer-ligated iridium complex and alkene dimerization by a Cp*TaCl2(alkene) catalyst. These two homogeneous catalysts operate with up to 60/30 cooperative turnovers (Ir/Ta) in the dimerization of 1-hexene/n-heptane, giving C13/C14 products in 40% yield. This dual system can also effect the catalytic dimerization of n-heptane (neohexene as the H2 acceptor) with cooperative turnover numbers of 22/3 (Ir/Ta).

  11. Impact of ligand protonation on higher-order metal complexation kinetics in aqueous systems.

    Science.gov (United States)

    Town, Raewyn M; Leeuwen, Herman P van

    2008-03-27

    The impact of ligand protonation on the complexation kinetics of higher-order complexes is quantitatively described. The theory is formulated on the basis of the usual situation for metal complex formation in aqueous systems in which the exchange of water for the ligand in the inner coordination sphere is rate-determining (Eigen mechanism). We derive expressions for the general case of lability of ML(n) species that account for the contributions from all outer-sphere complexes to the rate of complex formation. For dynamic complexes, dissociation of ML is usually the rate-determining step in the overall process ML(n) --> M. Under such conditions, it is the role of ligand protonation in the step ML --> M that is relevant for the kinetic flux. 1:2 complexes of Cd(II) with pyridine-2,6-dicarboxylic acid fall into this category, and their lability at a microelectrode is reasonably well predicted by the differentiated approach. For non-dynamic systems, the kinetic flux arising from dissociation of higher-order complexes contributes to the rate-determining step. In this case, the weighted contribution of protonated and unprotonated outer-sphere complexes in all contributing dissociation reactions must be taken into account. The kinetic flux arising from the dissociation of 1:2 complexes of Ni(II) with bicine at a conventional electrode was quite well described by this combined approach. The results establish the generic role of ligand protonation within the overall framework of metal complexation kinetics in which complexes may be dynamic to an extent that depends on the operational time scale of the measurement technique.

  12. Comparison of the timing of hydrocarbon generation for major petroleum source rocks in North and South America

    Energy Technology Data Exchange (ETDEWEB)

    Jarvie, D.M. [Humble Geochemical Services Division of Humble Instruments & Services, Inc., Humble, TX (United States); Wavrek, D. [Earth Sciences Research Institute, Columbia, SC (United States)

    1996-08-01

    The timing of hydrocarbon generation is an essential component in assessing the critical moment in the petroleum systems approach. World class petroleum source rocks from North and South America were evaluated to determine their rates of decomposition into hydrocarbons. The kinetics of hydrocarbon generation for the Villeta-Caballos(!) and Barnett petroleum systems were evaluated in detail. Comparison of kerogen decomposition rates of petroleum source rocks reveals relative temperature and maturity differences for the onset of and peak hydrocarbon generation based on an arbitrary constant heating rate model of 3-3{degrees}/million years: These differences reflect differences in composition and structure of source material which will affect the composition of the oil and gas generated from these sources. These data may be used to establish the critical moment limits.

  13. Identification of sink spots in two thermal desorption GC/MS systems for the analysis of polycyclic aromatic hydrocarbons.

    Science.gov (United States)

    Li, Yingjie; Zhu, Jiping

    2017-04-08

    Thermal desorption (TD) GC/MS has been used for the analysis of polycyclic aromatic hydrocarbons (PAHs) and other semi-volatile organic compounds. However, thermal desorption recovery of PAHs have not been well studied and the cause of PAH residues in a TD system has not been clearly understood. Our results showed that low volatility of PAHs can lead to their incomplete recovery in a TD system: for the PAHs with low vapour pressures, up to 10% and 3% could be lost in a two-stage (TS) TD system and a short-path (SP) TD system, respectively. Within the TSTD system, the majority of residues were found in the 4-port valve and in the spot where internal trap and the 4-port valve connects. Within the SPTD system, residues were largely confined to the tube needle connecting the sample tube and GC injection port as well as inside the injection port. Since the volatility of PAHs can represent the range typical of semi-volatile organic compounds (SVOCs), our results have a wide implication for the thermal desorption of SVOCs in general. Crown Copyright © 2017. Published by Elsevier B.V. All rights reserved.

  14. Theoretical analysis of the kinetic performance of laboratory- and full-scale composting systems.

    Science.gov (United States)

    Baptista, Marco; Silveira, Ana; Antunes, Fernando

    2012-07-01

    Composting research at laboratory-scale is critical for the development of optimized full-scale plants. Discrepancies between processes at laboratory-scale and full-scale systems have been investigated in terms of heat balances, but a kinetic analysis of this issue is still missing. In this study, the composting rate at laboratory-scale was, on average, between 1.9 and 5.7 times faster than in full-scale systems for a set of published studies using municipal solid waste, food waste or similar materials. Laboratory-scale performance and full-scale systems were limited to 71 and 46%, respectively, of their maximum potential due to poor management of environmental process conditions far from their optimum. The main limiting environmental factor was found to be moisture content, followed by temperature. Besides environmental factors, waste composition and particle size were identified as factors accounting for kinetic differences between laboratory- and full-scale systems. Overall, this study identifies those factors that affect the kinetics of the composting process most and revealed a significant margin for reducing process time in full-scale composting.

  15. Systems biology from micro-organisms to human metabolic diseases: the role of detailed kinetic models.

    Science.gov (United States)

    Bakker, Barbara M; van Eunen, Karen; Jeneson, Jeroen A L; van Riel, Natal A W; Bruggeman, Frank J; Teusink, Bas

    2010-10-01

    Human metabolic diseases are typically network diseases. This holds not only for multifactorial diseases, such as metabolic syndrome or Type 2 diabetes, but even when a single gene defect is the primary cause, where the adaptive response of the entire network determines the severity of disease. The latter may differ between individuals carrying the same mutation. Understanding the adaptive responses of human metabolism naturally requires a systems biology approach. Modelling of metabolic pathways in micro-organisms and some mammalian tissues has yielded many insights, qualitative as well as quantitative, into their control and regulation. Yet, even for a well-known pathway such as glycolysis, precise predictions of metabolite dynamics from experimentally determined enzyme kinetics have been only moderately successful. In the present review, we compare kinetic models of glycolysis in three cell types (African trypanosomes, yeast and skeletal muscle), evaluate their predictive power and identify limitations in our understanding. Although each of these models has its own merits and shortcomings, they also share common features. For example, in each case independently measured enzyme kinetic parameters were used as input. Based on these 'lessons from glycolysis', we will discuss how to make best use of kinetic computer models to advance our understanding of human metabolic diseases.

  16. Generalized and Stability Rational Functions for Dynamic Systems of Reactor Kinetics

    Directory of Open Access Journals (Sweden)

    Ahmed E. Aboanber

    2013-01-01

    Full Text Available The base of reactor kinetics dynamic systems is a set of coupled stiff ordinary differential equations known as the point reactor kinetics equations. These equations which express the time dependence of the neutron density and the decay of the delayed neutron precursors within a reactor are first order nonlinear and essentially describe the change in neutron density within the reactor due to a change in reactivity. Outstanding the particular structure of the point kinetic matrix, a semianalytical inversion is performed and generalized for each elementary step resulting eventually in substantial time saving. Also, the factorization techniques based on using temporarily the complex plane with the analytical inversion is applied. The theory is of general validity and involves no approximations. In addition, the stability of rational function approximations is discussed and applied to the solution of the point kinetics equations of nuclear reactor with different types of reactivity. From the results of various benchmark tests with different types of reactivity insertions, the developed generalized Padé approximation (GPA method shows high accuracy, high efficiency, and stable character of the solution.

  17. In-situ study of hydriding kinetics in Pd-based thin film systems

    Energy Technology Data Exchange (ETDEWEB)

    Delmelle, Renaud; Proost, Joris [Univ. Catholique de Louvain, Louvain-la-Neuve (Belgium). Div. of Materials and Process Engineering

    2010-07-01

    The hydriding kinetics of Pd thin films has been investigated in detail. The key experimental technique used in this work consists of a high resolution curvature measurement setup, which continuously monitors the reflections of multiple laser beams coming off a cantilevered sample. After mounting the sample inside a vacuum chamber, a H-containing gas mixture is introduced to instantaneously generate a given hydrogen partial pressure (p{sub H2}) inside the chamber. The resulting interaction of H with the Pd layer then leads to a volume expansion of the thin film system. This induces in turn changes in the sample curvature as a result of internal stresses developing in the Pd film during a hydriding cycle. Based on such curvature date obtained in-situ at different p{sub H2}, a two-step model for the kinetics of Pd-hydride formation has been proposed and expressions for the hydrogen adsorption and absorption velocities have been derived. The rate-limiting steps have been identified by studying the p{sub H2}-dependence of these velocities. Furthermore, from our in-situ experimental data, relevant kinetic parameters have been calculated. The effect of dry air exposure of the Pd films on the hydriding kinetics has been considered as well. (orig.)

  18. Turing Systems, Entropy, and Kinetic Models for Self-Healing Surfaces

    Directory of Open Access Journals (Sweden)

    Eugene Kagan

    2010-03-01

    Full Text Available The paper addresses the methods of description of friction-induced self-healing at the interface between two solid bodies. A macroscopic description of self-healing is based on a Turing system for the transfer of matter that leads to self-organization at the interface in the case of an unstable state. A microscopic description deals with a kinetic model of the process and entropy production during self-organization. The paper provides a brief overview of the Turing system approach and statistical kinetic models. The relation between these methods and the description of the self-healing surfaces is discussed, as well as results of their application. The analytical considerations are illustrated by numerical simulations.

  19. QSAR for Predicting Biodegradation Rates of Polycyclic Aromatic Hydrocarbons in Aqueous Systems

    Institute of Scientific and Technical Information of China (English)

    XU Xiang; LI Xian-Guo

    2012-01-01

    The relationship between chemical structures and biodegradation rates (k b) of 22 polycyclic aromatic hydrocarbons (PAHs) was studied using density functional theory (DFT) and stepwise multiple linear regression analysis (SMLR) method.The equilibrium geometries and vibration frequency have been investigated at the B3LYP/6-31+G(d,p) level by thinking Solvent effects using a selfconsistent reaction field (SCRF) based on the polarizable continuum model (PCM).It was concluded that the biodegradation rate was closely related to its molecular structure,and there is one high correlation coefficient between the in-plane bending vibration frequency of the conjugated ring of PAHs (Freq) and k b.By means of regression analysis,the main factors affecting the biodegradation rate were obtained and the equation of quantitative structure-activity relationship (QSAR) was successfully established kb =-0.653+0.001Freq+0.068CQ+0.049N1.Statistical evaluation of the developed QSAR showed that the relationships were statistically significant and the model had good predictive ability.The fact that a bending frequency is more important than the HOMO or LUMO energies in predicting k b suggests that the bending of benzene ring might play an important role in the enzymatic catalysis of the initial oxidation step.

  20. Kinetic studies on the Rhizomucor miehei lipase catalyzed esterification reaction of oleic acid with 1-butanol in a biphasic system

    NARCIS (Netherlands)

    Kraai, G.N.; Winkelman, J.G.M.; de Vries, Johannes; Heeres, H.J.

    2008-01-01

    The kinetics of the esterification of oleic acid with 1 -butanol catalyzed by free Rhizomucor miehei lipase in a biphasic system was studied in a batch reactor. The reaction appeared to proceed via a Ping Pong bi-bi mechanism with I -butanol inhibition. The kinetic constants of the model were

  1. Kinetic studies on the Rhizomucor miehei lipase catalyzed esterification reaction of oleic acid with 1-butanol in a biphasic system

    NARCIS (Netherlands)

    Kraai, G.N.; Winkelman, J.G.M.; de Vries, Johannes; Heeres, H.J.

    2008-01-01

    The kinetics of the esterification of oleic acid with 1 -butanol catalyzed by free Rhizomucor miehei lipase in a biphasic system was studied in a batch reactor. The reaction appeared to proceed via a Ping Pong bi-bi mechanism with I -butanol inhibition. The kinetic constants of the model were determ

  2. Kinetic Interface

    DEFF Research Database (Denmark)

    2009-01-01

    A kinetic interface for orientation detection in a video training system is disclosed. The interface includes a balance platform instrumented with inertial motion sensors. The interface engages a participant's sense of balance in training exercises.......A kinetic interface for orientation detection in a video training system is disclosed. The interface includes a balance platform instrumented with inertial motion sensors. The interface engages a participant's sense of balance in training exercises....

  3. A Streamlined Approach to Solving Simple and Complex Kinetic Systems Analytically

    Science.gov (United States)

    Andraos, John

    1999-11-01

    The use of Laplace transforms and integration techniques for the solution of simultaneous differential equations is demonstrated for obtaining the analytical solutions of simple and complex kinetic systems well known to students of the chemical sciences. These techniques learned in core first- and second-year mathematics courses provide a firm grounding in students' ability to understand the derivation of various rate expressions, and illustrate the value of cross-disciplinary approaches to education between the chemical and mathematical sciences.

  4. The kinetic and available potential energy budget of a winter extratropical cyclone system

    OpenAIRE

    SMITH, PHILLIP J.; DARE, PATRICIA M.

    2011-01-01

    The energy budget of an extratropical cyclone system which traversed North America and intensified through the period 9–11 January 1975 is presented. The objectives of the study are (1) to document the complete energy budget of a significant winter cyclone event, and (2) to comment on the significance of latent heat release (LHR) in the cyclone's evolution. Results reveal an overall increase in both kinetic (K) and available potential energy (A). K increases are accounted for by boundary flux...

  5. Kinetics of glycoalkaloid hydrolysis and solanidine extraction in liquid-liquid systems

    Directory of Open Access Journals (Sweden)

    Stanković Mihajlo Z.

    2002-01-01

    Full Text Available The kinetics of glycoalkaloid hydrolysis and solanidine extraction in Analyzed in this study. obtained from dried and milled potato haulm to to which hydrochlotic acid was added is the first liquid phase, while chloroform trichloroethylene or carbon tetrachlondeisthe second organic, liquid phase. The purpose of this paper was to combine the processes of glycoalkaloid hydrolysis to solanidine and solanidine extraction into one step, and to find the optimal liquid-liquid system for such a process.

  6. Effect of central ventilation and air conditioner system on the concentration and health risk from airborne polycyclic aromatic hydrocarbons

    Institute of Scientific and Technical Information of China (English)

    Jinze LV; Lizhong Zhu

    2013-01-01

    Central ventilation and air conditioner systems are widely utilized nowadays in public places for air exchange and temperature control,which significantly influences the transfer of pollutants between indoors and outdoors.To study the effect of central ventilation and air conditioner systems on the concentration and health risk from airborne pollutants,a spatial and temporal survey was carried out using polycyclic aromatic hydrocarbons (PAHs) as agent pollutants.During the period when the central ventilation system operated without air conditioning (AC-off period),concentrations of 2-4 ring PAHs in the model supermarket were dominated by outdoor levels,due to the good linearity between indoor air and outdoor air (rp > 0.769,p < 0.05),and the slopes (1.2-4.54) indicated that ventilating like the model supermarket increased the potential health risks from low molecular weight PAHs.During the period when the central ventilation and air conditioner systems were working simultaneously (AC-on period),although the total levels of PAHs were increased,the concentrations and percentage of the particulate PAHs indoors declined significantly.The BaP equivalency (BaPeq concentration indicated that utilization of air conditioning reduced the health risks from PAHs in the model supermarket.

  7. Effect of central ventilation and air conditioner system on the concentration and health risk from airborne polycyclic aromatic hydrocarbons.

    Science.gov (United States)

    Lv, Jinze; Zhu, Lizhong

    2013-03-01

    Central ventilation and air conditioner systems are widely utilized nowadays in public places for air exchange and temperature control, which significantly influences the transfer of pollutants between indoors and outdoors. To study the effect of central ventilation and air conditioner systems on the concentration and health risk from airborne pollutants, a spatial and temporal survey was carried out using polycyclic aromatic hydrocarbons (PAHs) as agent pollutants. During the period when the central ventilation system operated without air conditioning (AC-off period), concentrations of 2-4 ring PAHs in the model supermarket were dominated by outdoor levels, due to the good linearity between indoor air and outdoor air (r(p) > 0.769, p supermarket increased the potential health risks from low molecular weight PAHs. During the period when the central ventilation and air conditioner systems were working simultaneously (AC-on period), although the total levels of PAHs were increased, the concentrations and percentage of the particulate PAHs indoors declined significantly. The BaP equivalency (BaPeq) concentration indicated that utilization of air conditioning reduced the health risks from PAHs in the model supermarket.

  8. An investigation on polycyclic aromatic hydrocarbon emissions from pulverized coal combustion systems

    Science.gov (United States)

    Pisupati; Wasco; Scaroni

    2000-05-29

    Results from a series of tests conducted to study the emission of polynuclear or polycyclic aromatic hydrocarbons (PAHs) from bench-scale and small industrial, water-tube boiler are discussed. A Middle Kittanning, and Upper Freeport seam coals were used in the study. Samples were extracted from the reactor outlet and from the inlet and outlet sides of the research boiler's (RB) baghouse using EPA promulgated methods.Only acenaphthene and fluoranthene were detected in down-fired combustor (DFC) samples. In addition to these two, naphthalene was detected in the RB samples. Emission factors ranged from 80 to 320 &mgr;g/kg of fuel fired. Although there were minor trends in the emissions' data, given the reproducibility limits for PAH compounds, no significant differences were found in the emissions with respect to the fuel type or form (pulverized coal (PC) vs. coal-water slurry fuel (CWSF), and raw vs. cleaned coal) and firing conditions (high and low excess air). The PAH emissions showed a decrease with increase in the firing rate.A bench-scale drop-tube reactor (DTR) was used to study the effects of temperature and residence time on PAH formation. The results revealed near constant PAH concentrations in the solid-phase samples, while the PAH concentrations in the vapor-phase samples increased as a function of temperature. At a temperature of around 1300 degrees C, the rate of PAH formation was exceeded by the rate of PAH oxidation, and PAH concentrations in the vapor phase began to decrease.

  9. Accumulation, allocation, and risk assessment of polycyclic aromatic hydrocarbons (PAHs) in soil-Brassica chinensis system.

    Science.gov (United States)

    Zhang, Juan; Fan, Shukai; Du, Xiaoming; Yang, Juncheng; Wang, Wenyan; Hou, Hong

    2015-01-01

    Farmland soil and leafy vegetables accumulate more polycyclic aromatic hydrocarbons (PAHs) in suburban sites. In this study, 13 sampling areas were selected from vegetable fields in the outskirts of Xi'an, the largest city in northwestern China. The similarity of PAH composition in soil and vegetation was investigated through principal components analysis and redundancy analysis (RDA), rather than discrimination of PAH congeners from various sources. The toxic equivalent quantity of PAHs in soil ranged from 7 to 202 μg/kg d.w., with an average of 41 μg/kg d.w., which exceeded the agricultural/horticultural soil acceptance criteria for New Zealand. However, the cancer risk level posed by combined direct ingestion, dermal contact, inhalation of soil particles, and inhalation of surface soil vapor met the rigorous international criteria (1 × 10(-6)). The concentration of total PAHs was (1052 ± 73) μg/kg d.w. in vegetation (mean ± standard error). The cancer risks posed by ingestion of vegetation ranged from 2×10-5 to 2 × 10(-4) with an average of 1.66 × 10(-4), which was higher than international excess lifetime risk limits for carcinogens (1 × 10(-4)). The geochemical indices indicated that the PAHs in soil and vegetables were mainly from vehicle and crude oil combustion. Both the total PAHs in vegetation and bioconcentration factor for total PAHs (the ratio of total PAHs in vegetation to total PAHs in soil) increased with increasing pH as well as decreasing sand in soil. The total variation in distribution of PAHs in vegetation explained by those in soil reached 98% in RDA, which was statistically significant based on Monte Carlo permutation. Common pollution source and notable effects of soil contamination on vegetation would result in highly similar distribution of PAHs in soil and vegetation.

  10. Accumulation, allocation, and risk assessment of polycyclic aromatic hydrocarbons (PAHs in soil-Brassica chinensis system.

    Directory of Open Access Journals (Sweden)

    Juan Zhang

    Full Text Available Farmland soil and leafy vegetables accumulate more polycyclic aromatic hydrocarbons (PAHs in suburban sites. In this study, 13 sampling areas were selected from vegetable fields in the outskirts of Xi'an, the largest city in northwestern China. The similarity of PAH composition in soil and vegetation was investigated through principal components analysis and redundancy analysis (RDA, rather than discrimination of PAH congeners from various sources. The toxic equivalent quantity of PAHs in soil ranged from 7 to 202 μg/kg d.w., with an average of 41 μg/kg d.w., which exceeded the agricultural/horticultural soil acceptance criteria for New Zealand. However, the cancer risk level posed by combined direct ingestion, dermal contact, inhalation of soil particles, and inhalation of surface soil vapor met the rigorous international criteria (1 × 10(-6. The concentration of total PAHs was (1052 ± 73 μg/kg d.w. in vegetation (mean ± standard error. The cancer risks posed by ingestion of vegetation ranged from 2×10-5 to 2 × 10(-4 with an average of 1.66 × 10(-4, which was higher than international excess lifetime risk limits for carcinogens (1 × 10(-4. The geochemical indices indicated that the PAHs in soil and vegetables were mainly from vehicle and crude oil combustion. Both the total PAHs in vegetation and bioconcentration factor for total PAHs (the ratio of total PAHs in vegetation to total PAHs in soil increased with increasing pH as well as decreasing sand in soil. The total variation in distribution of PAHs in vegetation explained by those in soil reached 98% in RDA, which was statistically significant based on Monte Carlo permutation. Common pollution source and notable effects of soil contamination on vegetation would result in highly similar distribution of PAHs in soil and vegetation.

  11. Anomalous kinetic energy of a system of dust particles in a gas discharge plasma

    Energy Technology Data Exchange (ETDEWEB)

    Norman, G. E., E-mail: norman@ihed.ras.ru; Stegailov, V. V., E-mail: stegailov@gmail.com; Timofeev, A. V., E-mail: timofeevalvl@gmail.com [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

    2011-11-15

    The system of equations of motion of dust particles in a near-electrode layer of a gas discharge has been formulated taking into account fluctuations of the charge of a dust particle and the features of the nearelectrode layer of the discharge. The molecular dynamics simulation of the system of dust particles has been carried out. Performing a theoretical analysis of the simulation results, a mechanism of increasing the average kinetic energy of dust particles in the gas discharge plasma has been proposed. According to this mechanism, the heating of the vertical oscillations of dust particles is initiated by induced oscillations generated by fluctuations of the charge of dust particles, and the energy transfer from vertical to horizontal oscillations can be based on the parametric resonance phenomenon. The combination of the parametric and induced resonances makes it possible to explain an anomalously high kinetic energy of dust particles. The estimate of the frequency, amplitude, and kinetic energy of dust particles are close to the respective experimental values.

  12. Multidimensional Field Mapping of Gaseous C-H-O-S Species in Hydrothermal Systems: Distinguishing Potential Sites for Hydrocarbon Generation

    Science.gov (United States)

    Schwandner, F. M.; Dunn, E. E.; Shock, E. L.

    2005-12-01

    Organic compounds in hydrothermal gas emissions have been documented since the mid-1800's, yet their origin is still a matter of some debate. Thermal alteration such as maturation and cracking can produce thermogenic hydrocarbons from pre-existing organic matter in hydrothermal systems. Gas-phase radical reactions and catalytic hydrogenation reactions of CO2 and CO to methane and higher hydrocarbons have also been suggested as being responsible for observations of organic compounds in hydrothermal emissions. Recently published data indicated that some organic signatures in volcanic-hydrothermal systems cannot be explained by pre-existing organic matter alone, and more representative analyses are now required to shed light on this question. Choosing a representative site within a hydrothermal field for sampling is in itself a complicated task, and heterogeneities can be easily missed. Spatial analysis of the distribution of C-O-H-S species in the gas phase can potentially indicate possible sites of increased hydrocarbon generation potentials via the catalytic hydrogenation pathway. This approach offers the advantage of providing information in the field that can be used to judge appropriate sampling locations prior to the more complex and costly standard organic analyses of gaseous emissions. A portable multi-sensor system with electrochemical and infrared sensors can in a short time provide large spatial data sets that yield potential target areas for selectively sampling organic compounds. Statistical methods, including probability tests and spatial correlation of concentrations and fluxes of selected species, can be applied later to yield information on the number of populations as well as genetic relationships between different populations. This approach was tested at three acid-sulfate sites in Yellowstone National Park, USA. The chosen sites were the Greater Obsidian Pool area (GOPA, Mud Volcanoes hot spring group), the Sylvan Springs area, and the Washburn

  13. Kinetics of Vinyl Polymerization of Methyl Methacrylate Initiated by Ce(IV-Vanillin Redox System

    Directory of Open Access Journals (Sweden)

    M. Palanivelu

    2012-01-01

    Full Text Available The kinetics of polymerization of methyl methacrylate initiated by Ce(IV-Vanillin redox system was studied in aqueous solution of sulfuric acid at 40°C. The rate of polymerization (Rp and the reaction orders with respect to monomer, initiator and ligand have been determined and found to be 1.5, 0.5 and 0.5 respectively. The effect of concentration of sulfuric acid on the polymerization was also studied. The rate of polymerization was found to increase with increasing temperature 30–60°C and decreases at higher temperature (>60°C. The overall activation energy (Ea was found to be 36.7 kJ/mol. A suitable kinetic scheme has been proposed.

  14. Glutathione transferases immobilized on nanoporous alumina: flow system kinetics, screening, and stability.

    Science.gov (United States)

    Kjellander, Marcus; Mazari, Aslam M A; Boman, Mats; Mannervik, Bengt; Johansson, Gunnar

    2014-02-01

    The previously uncharacterized Drosophila melanogaster Epsilon-class glutathione transferases E6 and E7 were immobilized on nanoporous alumina. The nanoporous anodized alumina membranes were derivatized with 3-aminopropyl-triethoxysilane, and the amino groups were activated with carbonyldiimidazole to allow coupling of the enzymes via ε-amino groups. Kinetic analyses of the immobilized enzymes were carried out in a circulating flow system using CDNB (1-chloro-2,4-dinitrobenzene) as substrate, followed by specificity screening with alternative substrates. A good correlation was observed between the substrate screening data for immobilized enzyme and corresponding data for the enzyme in solution. A limited kinetic study was also carried out on immobilized human GST S1-1 (also known as hematopoietic prostaglandin D synthase). The stability of the immobilized enzymes was virtually identical to that of enzymes in solution, and no leakage of enzyme from the matrix could be observed.

  15. Kinetic Monte Carlo simulation of dopant-defect systems under submicrosecond laser thermal processes

    Energy Technology Data Exchange (ETDEWEB)

    Fisicaro, G.; Pelaz, Lourdes; Lopez, P.; Italia, M.; Huet, K.; Venturini, J.; La Magna, A. [CNR IMM, Z.I. VIII Strada 5, I -95121 Catania (Italy); Department of Electronics, University of Valladolid, 47011 Valladolid (Spain); CNR IMM, Z.I. VIII Strada 5, I -95121 Catania (Italy); Excico 13-21 Quai des Gresillons, 92230 Gennevilliers (France); CNR IMM, Z.I. VIII Strada 5, I -95121 Catania (Italy)

    2012-11-06

    An innovative Kinetic Monte Carlo (KMC) code has been developed, which rules the post-implant kinetics of the defects system in the extremely far-from-the equilibrium conditions caused by the laser irradiation close to the liquid-solid interface. It considers defect diffusion, annihilation and clustering. The code properly implements, consistently to the stochastic formalism, the fast varying local event rates related to the thermal field T(r,t) evolution. This feature of our numerical method represents an important advancement with respect to current state of the art KMC codes. The reduction of the implantation damage and its reorganization in defect aggregates are studied as a function of the process conditions. Phosphorus activation efficiency, experimentally determined in similar conditions, has been related to the emerging damage scenario.

  16. Effects of in vivo chronic hydrocarbons pollution on sanitary status and immune system in sea bass (Dicentrarchus labrax L.).

    Science.gov (United States)

    Danion, Morgane; Le Floch, Stéphane; Kanan, Rami; Lamour, François; Quentel, Claire

    2011-10-01

    Following the development of an experimental system to expose adult fish to low and stable concentration of pollutant over a prolonged period, the in vivo effects of hydrocarbons on sanitary status, i.e. the health status of fish with regard to chemical pollution, and immune system in sea bass, Dicentrarchus labrax were assessed. A total of 90 fish were acclimated for 15 days, then 45 fish were exposed to the water soluble fraction (WSF) of Arabian crude oil, similar to a complex pollution by hydrocarbons chronically observed in situ in estuaries, while the 45 other control fish sustained the same experimental conditions in clean seawater. After 21 days of exposure, 30 contaminated and control fish were sampled, then 30 other fish were collected after a 15 day recovery period in clean sea water. PAH concentrations in crude oil, WSF, muscles and bile were measured by gas chromatography coupled with mass spectrometry analysis. White blood cell counts and differential leucocyte counts were determined by classical haematology methods. Cell mortality and phagocytosis activity of leucocytes were analyzed by flow cytometry. Haemolytic alternative complement activity and stress parameters were analyzed in blood plasma by spectrophotometry. After a 21 day exposure period to a mixture of 41 parent/alkylated-PAHs (835 ± 52/85 ± 1 5 ng L(-1)). Fish flesh was contaminated by a bioconcentration of naphthalene very closed to the Reference Dose for Oral Exposure estimated by US-EPA's Integrated Risk Information System, causing a potential risk for human consumers. A leucopenia due to a lymphopenia, a rise in leucocyte mortality and a decrease in phagocytosis activity were noted in contaminated fish compared to controls. All these results may be explained by the damage to membrane cells integrity by uptake of PAHs and suggested an impairment of specific and nonspecific immune systems. After a 15 day recovery period, effects were reversible for sanitary status and an offset in

  17. Validation of a kinetic-diffusive model to characterize pozzolanic reaction kinetics in sugar cane straw-clay ash/lime systems

    Directory of Open Access Journals (Sweden)

    Villar-Cociña, E.

    2005-06-01

    Full Text Available A kinetic-diffusive model proposed by the authors in previous papers to describe pozzolanic reaction kinetics in sugar cane straw-clay ash (SCSCA/calcium hydroxide (CH systems is validated in this study. Two different methods (direct and indirect for determining pozzolanic activity were applied and their effect on pozzolanic reaction rate kinetic constants evaluated. Determined by fitting a model to the data, these constants are used to quantitatively characterize pozzolanic activity. The values of the kinetic constants calculated with the model were similar for the two methods. Classic kinetic models, such as the Jander, modified Jander and Zhuravlev models, were also applied to the system studied and the results were compared to the figures calculated with the model proposed. The kinetic-diffusive approach proposed was found to be valid regardless of the method for determining pozzolanic activity used, and to be the most suitable model for describing pozzolanic reaction kinetics in the SCSCA/lime system.

    Se valida la aplicación de un modelo cinético-difusivo propuesto por los autores en trabajos anteriores para describir la cinética de reacción puzolánica en sistemas ceniza de paja de caña-arcilla (CPCAñúdróxido de calcio (CH. Se aplican 2 métodos diferentes de actividad puzolánica (directo e indirecto y se valora el efecto que pudieran tener los mismos sobre las constantes cinéticas de velocidad de reacción de la reacción puzolánica. Estas constantes cinéticas son determinadas en el proceso de ajuste del modelo y permiten caracterizar cuantitativamente la actividad puzolánica. Los resultados muestran la similitud de las constantes cinéticas de velocidad de reacción calculadas, aplicando el modelo a los resultados experimentales obtenidos por ambos métodos. Además, fueron aplicados al sistema estudiado modelos cinéticos el chicos como: modelo de Jander, modelo de Jander Modificado y el modelo de Zhuravlev y

  18. Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems

    Science.gov (United States)

    Trochet, Mickaël; Sauvé-Lacoursière, Alecsandre; Mousseau, Normand

    2017-10-01

    In spite of the considerable computer speed increase of the last decades, long-time atomic simulations remain a challenge and most molecular dynamical simulations are limited to 1 μ s at the very best in condensed matter and materials science. There is a need, therefore, for accelerated methods that can bridge the gap between the full dynamical description of molecular dynamics and experimentally relevant time scales. This is the goal of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice kinetic Monte-Carlo method with on-the-fly catalog building capabilities based on the topological tool NAUTY and the open-ended search method Activation-Relaxation Technique (ART nouveau) that has been applied with success to the study of long-time kinetics of complex materials, including grain boundaries, alloys, and amorphous materials. We present a number of recent algorithmic additions, including the use of local force calculation, two-level parallelization, improved topological description, and biased sampling and show how they perform on two applications linked to defect diffusion and relaxation after ion bombardement in Si.

  19. Effect of heat recovery water heater system on the performance of residential split air conditioner using hydrocarbon refrigerant (HCR22)

    Science.gov (United States)

    Aziz, A.; Thalal; Amri, I.; Herisiswanto; Mainil, A. K.

    2017-09-01

    This This paper presents the performance of residential split air conditioner (RSAC) using hydrocarbon refrigerant (HCR22) as the effect on the use of heat recovery water heater system (HRWHS). In this study, RSAC was modified with addition of dummy condenser (trombone coil type) as heat recovery water heater system (HRWHS). This HRWHS is installed between a compressor and a condenser by absorbing a part of condenser waste heat. The results show that RSAC with HRWHS is adequate to generate hot water with the temperature range about 46.58˚C - 48.81˚C when compared to without HRWHS and the use of dummy condenser does not give significant effect to the split air conditioner performance. When the use of HRWHS, the refrigerant charge has increase about 19.05%, the compressor power consumption has slightly increase about 1.42% where cooling capacity almost the same with slightly different about 0.39%. The condenser heat rejection is lower about 2.68% and the COP has slightly increased about 1.05% when compared to without HRWHS. The use of HRWHS provide free hot water, it means there is energy saving for heating water without negative impact to the system performance of RSAC.

  20. Kinetic analysis and energy efficiency of phenol degradation in a plasma-photocatalysis system.

    Science.gov (United States)

    Wang, Hui-juan; Chen, Xiao-yang

    2011-02-28

    Combination of two kinds of advanced oxidation processes (AOPs) is an effective approach to control wastewater pollution. In this research, a pulsed discharge plasma system with multi-point-to-plate electrode and an immobilized TiO(2) photocatalysis system is coupled to oxidize target pollutant in aqueous solution. Kinetic analysis (pseudo-first order kinetic constant, k) and energy efficiency (energy yield value at 50% phenol conversion, G(50)) of phenol oxidation in different reaction systems (plasma alone and plasma-photocatalysis) are reviewed to account for the synergistic mechanism of plasma and photocatalysis. The experimental results show that higher k and G(50) of phenol oxidation can be obtained in the plasma-photocatalysis system under the conditions of different gas bubbling varieties, initial solution pH and radical scavenger addition. Moreover, the investigation tested hydroxyl radical (OH) is the most important species for phenol removal in the synergistic system of plasma-photocatalysis as well as in the plasma alone system.

  1. Analytical and computational study of magnetization switching in kinetic Ising systems with demagnetizing fields

    DEFF Research Database (Denmark)

    Richards, H.L.; Rikvold, P.A.

    1996-01-01

    particularly promising as materials for high-density magnetic recording media. In this paper we use analytic arguments and Monte Carlo simulations to quantitatively study the effects of the demagnetizing field on the dynamics of magnetization switching in two-dimensional, single-domain, kinetic Ising systems....... For systems in the weak-field ''stochastic region,'' where magnetization switching is on average effected by the nucleation and growth of a single droplet, the simulation results can be explained by a simple model in which the free energy is a function only of magnetization. In the intermediate...

  2. A numerical scheme for optimal transition paths of stochastic chemical kinetic systems

    Science.gov (United States)

    Liu, Di

    2008-10-01

    We present a new framework for finding the optimal transition paths of metastable stochastic chemical kinetic systems with large system size. The optimal transition paths are identified to be the most probable paths according to the Large Deviation Theory of stochastic processes. Dynamical equations for the optimal transition paths are derived using the variational principle. A modified Minimum Action Method (MAM) is proposed as a numerical scheme to solve the optimal transition paths. Applications to Gene Regulatory Networks such as the toggle switch model and the Lactose Operon Model in Escherichia coli are presented as numerical examples.

  3. Optrode for sensing hydrocarbons

    Science.gov (United States)

    Miller, Holly; Milanovich, Fred P.; Hirschfeld, Tomas B.; Miller, Fred S.

    1987-01-01

    A two-phase system employing the Fujiwara reaction is provided for the fluorometric detection of halogenated hydrocarbons. A fiber optic is utilized to illuminate a column of pyridine trapped in a capillary tube coaxially attached at one end to the illuminating end of the fiber optic. A strongly alkaline condition necessary for the reaction is maintained by providing a reservoir of alkali in contact with the column of pyridine, the surface of contact being adjacent to the illuminating end of the fiber optic. A semipermeable membrane caps the other end of the capillary tube, the membrane being preferentially permeable to the halogenated hydrocarbon and but preferentially impermeable to water and pyridine. As the halogenated hydrocarbon diffuses through the membrane and into the column of pyridine, fluorescent reaction products are formed. Light propagated by the fiber optic from a light source, excites the fluorescent products. Light from the fluorescence emission is also collected by the same fiber optic and transmitted to a detector. The intensity of the fluorescence gives a measure of the concentration of the halogenated hydrocarbons.

  4. Quantitative Kinetic Analyses of Shutting Off a Two-Component System

    Directory of Open Access Journals (Sweden)

    Rong Gao

    2017-05-01

    Full Text Available Cells rely on accurate control of signaling systems to adapt to environmental perturbations. System deactivation upon stimulus removal is as important as activation of signaling pathways. The two-component system (TCS is one of the major bacterial signaling schemes. In many TCSs, phosphatase activity of the histidine kinase (HK is believed to play an essential role in shutting off the pathway and resetting the system to the prestimulus state. Two basic challenges are to understand the dynamic behavior of system deactivation and to quantitatively evaluate the role of phosphatase activity under natural cellular conditions. Here we report a kinetic analysis of the response to shutting off the archetype Escherichia coli PhoR-PhoB TCS pathway using both transcription reporter assays and in vivo phosphorylation analyses. Upon removal of the stimulus, the pathway is shut off by rapid dephosphorylation of the PhoB response regulator (RR while PhoB-regulated gene products gradually reset to prestimulus levels through growth dilution. We developed an approach combining experimentation and modeling to assess in vivo kinetic parameters of the phosphatase activity with kinetic data from multiple phosphatase-diminished mutants. This enabled an estimation of the PhoR phosphatase activity in vivo, which is much stronger than the phosphatase activity of PhoR cytoplasmic domains analyzed in vitro. We quantitatively modeled how strong the phosphatase activity needs to be to suppress nonspecific phosphorylation in TCSs and discovered that strong phosphatase activity of PhoR is required for cross-phosphorylation suppression.

  5. The Study of Kinetics of Diffusion and Phase Formation in the Layered Iron-Beryllium System

    Science.gov (United States)

    Kuterbekov, K. A.; Nurkenov, S. A.; Kislitsin, S. B.; Kuketayev, T. A.; Nurakhmetov, T. N.

    2017-02-01

    The methods of Mössbauer spectroscopy with X-ray phase analysis and Rutherford backscattering of protons were used to study the kinetics of diffusion and phase transformations in the layered iron-beryllium system. For the first time, the authors suggested and implemented a method for retardation of diffusion and phase formation processes in the layered iron-beryllium system using the barrier layer. It was established that the barrier layer limits the zone of beryllium dissolution in the area of implanted layer. The impact of the barrier layer on kinetics of thermally induced processes of diffusion and phase transformations in the layered Fe-Be system was determined using the example of Fe (10 μm): O+ - Be (0.7 μm) - 57Fe (0.1 μm). The authors suggested and implemented a method for recovery of the distribution function of the admixture atom concentration in the solid matrix-admixture solution on the basis of the X-ray diffraction data. The kinetics of mutual diffusion was determined for Fe and Be atoms in the α-Fe(Be) solution for both sides of the layered systems with a barrier layer and without it using the suggested method for recovery of the distribution function of the Be atom concentration. It was established that for the system without a barrier layer, the share of iron atoms ends at tann 5 h on the coating side and at tann 7.5 h on the iron side, while for the barrier layer case - at tann 20 h on the coating side and at tann 40 h on the iron side.

  6. Thermostatted kinetic equations as models for complex systems in physics and life sciences.

    Science.gov (United States)

    Bianca, Carlo

    2012-12-01

    Statistical mechanics is a powerful method for understanding equilibrium thermodynamics. An equivalent theoretical framework for nonequilibrium systems has remained elusive. The thermodynamic forces driving the system away from equilibrium introduce energy that must be dissipated if nonequilibrium steady states are to be obtained. Historically, further terms were introduced, collectively called a thermostat, whose original application was to generate constant-temperature equilibrium ensembles. This review surveys kinetic models coupled with time-reversible deterministic thermostats for the modeling of large systems composed both by inert matter particles and living entities. The introduction of deterministic thermostats allows to model the onset of nonequilibrium stationary states that are typical of most real-world complex systems. The first part of the paper is focused on a general presentation of the main physical and mathematical definitions and tools: nonequilibrium phenomena, Gauss least constraint principle and Gaussian thermostats. The second part provides a review of a variety of thermostatted mathematical models in physics and life sciences, including Kac, Boltzmann, Jager-Segel and the thermostatted (continuous and discrete) kinetic for active particles models. Applications refer to semiconductor devices, nanosciences, biological phenomena, vehicular traffic, social and economics systems, crowds and swarms dynamics.

  7. Realistic kinetic loading of the jaw system during single chewing cycles: a finite element study.

    Science.gov (United States)

    Martinez Choy, S E; Lenz, J; Schweizerhof, K; Schmitter, M; Schindler, H J

    2017-03-04

    Although knowledge of short-range kinetic interactions between antagonistic teeth during mastication is of essential importance for ensuring interference-free fixed dental reconstructions, little information is available. In this study, the forces on and displacements of the teeth during kinetic molar biting simulating the power stroke of a chewing cycle were investigated by use of a finite-element model that included all the essential components of the human masticatory system, including an elastic food bolus. We hypothesised that the model can approximate the loading characteristics of the dentition found in previous experimental studies. The simulation was a transient analysis, that is, it considered the dynamic behaviour of the jaw. In particular, the reaction forces on the teeth and joints arose from contact, rather than nodal forces or constraints. To compute displacements of the teeth, the periodontal ligament (PDL) was modelled by use of an Ogden material model calibrated on the basis of results obtained in previous experiments. During the initial holding phase of the power stroke, bite forces were aligned with the roots of the molars until substantial deformation of the bolus occurred. The forces tilted the molars in the bucco-lingual and mesio-distal directions, but as the intrusive force increased the teeth returned to their initial configuration. The Ogden material model used for the PDL enabled accurate prediction of the displacements observed in experimental tests. In conclusion, the comprehensive kinetic finite element model reproduced the kinematic and loading characteristics of previous experimental investigations.

  8. Numerical modelling on fate and transport of petroleum hydrocarbons in an unsaturated subsurface system for varying source scenario

    Indian Academy of Sciences (India)

    M Berlin; M Vasudevan; G Suresh Kumar; Indumathi M Nambi

    2015-04-01

    The vertical transport of petroleum hydrocarbons from a surface spill through an unsaturated subsurface system is of major concern in assessing the vulnerability of groundwater contamination. A realistic representation on fate and transport of volatile organic compounds at different periods after spill is quite challenging due to the variation in the source behaviour at the surface of spill as well as the variation in the hydrodynamic parameters and the associated inter-phase partitioning coefficients within the subsurface. In the present study, a one dimensional numerical model is developed to simulate the transport of benzene in an unsaturated subsurface system considering the effect of volatilization, dissolution, adsorption and microbial degradation of benzene for (i) constant continuous source, (ii) continuous decaying source, and (iii) residual source. The numerical results suggest that volatilization is the important sink for contaminant removal considering the soil air migration within the unsaturated zone. It is also observed that the coupled effect of dissolution and volatilization is important for the decaying source at the surface immediately after the spill, whereas rate-limited dissolution from residually entrapped source is responsible for the extended contamination towards later period.

  9. Leaf-architectured 3D Hierarchical Artificial Photosynthetic System of Perovskite Titanates Towards CO2 Photoreduction Into Hydrocarbon Fuels

    Science.gov (United States)

    Zhou, Han; Guo, Jianjun; Li, Peng; Fan, Tongxiang; Zhang, Di; Ye, Jinhua

    2013-04-01

    The development of an ``artificial photosynthetic system'' (APS) having both the analogous important structural elements and reaction features of photosynthesis to achieve solar-driven water splitting and CO2 reduction is highly challenging. Here, we demonstrate a design strategy for a promising 3D APS architecture as an efficient mass flow/light harvesting network relying on the morphological replacement of a concept prototype-leaf's 3D architecture into perovskite titanates for CO2 photoreduction into hydrocarbon fuels (CO and CH4). The process uses artificial sunlight as the energy source, water as an electron donor and CO2 as the carbon source, mimicking what real leaves do. To our knowledge this is the first example utilizing biological systems as ``architecture-directing agents'' for APS towards CO2 photoreduction, which hints at a more general principle for APS architectures with a great variety of optimized biological geometries. This research would have great significance for the potential realization of global carbon neutral cycle.

  10. Geology and potential hydrocarbon play system of Lower Karoo Group in the Maamba Coalfield Basin, southern Zambia

    Science.gov (United States)

    Phiri, Cryton; Wang, Pujun; Nyambe, Imasiku Anayawa

    2016-06-01

    This study attempts to augment geology and potential hydrocarbon play system database not only in the Maamba Coalfield basin of southern Zambia but in other similar continental non-marine Karoo rift basins in the region as well. Geological analyses were conducted through extensive outcrops and exposures and subsurface boreholes. Six (6) major lithofacies (diamictites, conglomerates, sandstones, siltstones, coal and mudstones) represents Lower Karoo Group sequence. Four (4) mudstone core samples were prepared for thin section petrography. In addition, six (6) samples of sandstones obtained from outcrops, exposures and cores were impregnated with blue epoxy before thin sectioning in order to facilitate easy recognition of porosity. Quantification of framework grain composition and porosity was achieved by point counting a total of 300 points per thin section. The identification of diagenetic constituents and pore types was made possible by the use of scanning electron microscopy (SEM). Rock-Eval pyrolysis analyses utilised 35 core samples of mudstones and coal. According to results of the analyses, three (3) deposition settings which include; alluvial, fluvial-lacustrine and lacustrine setting are envisaged. . Fluvial-lacustrine deposits are host to mudstones and coal source rocks and sandstone reservoir rocks. Mudstones and coal source rocks gave the total organic carbon (TOC) that is well above the recommended thresholds of 0.5 wt % and 2.5 wt % of gas and oil generation respectively. The hydrogen index (HI) values are mostly below 200 mg HC/g TOC, indicating fair quantities of type III kerogen. The thermal maturity readings measured by temperature Tmax range from 440 to 485 °C in agreement with calculated vitrinite reflectance (Rocalc) range of 0.76-1.57% indicating mature to post mature stages. This maturation is attributed to the burial temperatures and near-surface heat flows by faults. Production Index (PI) values are less than 0.1 suggesting some hydrocarbon

  11. Kinetic limitations of the Mg2Si system for reversible hydrogen storage

    Science.gov (United States)

    Kelly, Stephen T.; Van Atta, Sky L.; Vajo, John J.; Olson, Gregory L.; Clemens, B. M.

    2009-05-01

    Despite the promising thermodynamics and storage capacities of many destabilized metal hydride hydrogen storage material systems, they are often kinetically limited from achieving practical and reversible behavior. Such is the case with the Mg2Si system. We investigated the kinetic mechanisms responsible for limiting the reversibility of the MgH2+Si system using thin films as a controlled research platform. We observed that the reaction \\mathrm {MgH}_2+\\frac {1}{2}\\mathrm {Si} \\Leftrightarrow \\frac {1}{2}\\mathrm {Mg}_2\\mathrm {Si}+\\mathrm {H}_2 is limited by the mass transport of Mg and Si into separate phases. Hydrogen readily diffuses through the Mg2Si material and nucleating MgH2 phase growth does not result in reaction completion. By depositing and characterizing multilayer films of Mg2Si and Mg with varying Mg2Si layer thicknesses, we conclude that the hydrogenation reaction consumes no more than 1 nm of Mg2Si, making this system impractical for reversible hydrogen storage.

  12. Nonequilibrium Dynamical Phase Transition of a Three-Dimensional Kinetic Heisenberg Spin System

    Institute of Scientific and Technical Information of China (English)

    邵元智; 林光明; 蓝图; J.K.L Lai; C.H.Shek

    2002-01-01

    We systematically investigate the dynamical response of a three-dimensional kinetic isotropic Heisenberg spin system (ISS) to an external driving field by Monte Carlo numerical simulation. The dynamical response of the isotropic HSS differs obviously from those of the anisotropic Ising spin system in which no realstable ordered state and relevant dynamical phase transition were observed in the kinetic ISS. There is a threshold time after which the magnetization m(t) in the ISS driven by a symmetrical external field always tends asymptotically to a disorder state regardless of the initial state of the system. The threshold time depends on the reduced temperature T/TC of the investigated spin system, amplitude H0 and frequency of the external field, i.e. γ = C. ωα . H0-β. (T/TC)-γ.C is a constant equal to 0.0302 for a three-dimensional lattice and exponents а = 1.18 ± 0.01, β = 1.81 ± 0.01and γ = 1.68 ± 0.01.

  13. Nonequilibrium dynamical phase transition of 3D kinetic Ising/Heisenberg spin system

    Institute of Scientific and Technical Information of China (English)

    Shao Yuan-Zhi; Lai J. K. L.; Shek C. H.; Lin Guang-Ming; Lan Tu

    2004-01-01

    We have studied the nonequilibrium dynamic phase transitions of both three-dimensional (3D) kinetic Ising and Heisenberg spin systems in the presence of a perturbative magnetic field by Monte Carlo simulation. The feature of the phase transition is characterized by studying the distribution of the dynamical order parameter.In the case of anisotropic Ising spin system (ISS), the dynamic transition is discontinuous and continuous under low and high temperatures respectively, which indicates the existence of a tri-critical point (TCP) on the phase boundary separating low-temperature order phase and high-temperature disorder phase. The TCP shifts towards the higher temperature region with the decrease of frequency, I.e. TTCp=1.33×exp(-ω/30.7). In the case of the isotropic Heisenberg spin system (HSS), however, the situation on dynamic phase transition of HSS is quite different from that of ISS in that no stable dynamical phase transition was observed in kinetic HSS after a threshold time. The evolution of magnetization in the HSS driven by a symmetrical external field after a certain duration always tends asymptotically to a disorder state no matter what an initial state the system starts with. The threshold time τ depends upon the amplitude H0,reduced temperature T/TC and the frequency ωas τ=C·ωα·H-β0·(T/TC)-γ.

  14. Rule-based programming and strategies for automated generation of detailed kinetic models for gas phase combustion of polycyclic hydrocarbon molecules; Programmation par regles et strategies pour la generation automatique de mecanismes de combustion d'hydrocarbures polycycliques

    Energy Technology Data Exchange (ETDEWEB)

    Ibanescu, L.

    2004-06-15

    The primary objective of this thesis is to explore the approach of using rule-based systems and strategies, for a complex problem of chemical kinetic: the automated generation of reaction mechanisms. The chemical reactions are naturally expressed as conditional rewriting rules. The control of the chemical reactions chaining is easy to describe using a strategies language, such as the one of the ELAN system, developed in the Protheo team. The thesis presents the basic concepts of the chemical kinetics, the chemical and computational problems related to the conception and validation of a reaction mechanism, and gives a general structure for the generator of reaction mechanisms called GasEI. Our research focuses on the primary mechanism generator. We give solutions for encoding the chemical species, the reactions and their chaining, and we present the prototype developed in ELAN. The representation of the chemical species uses the notion of molecular graphs, encoded by a term structure called GasEI terms. The chemical reactions are expressed by rewriting rules on molecular graphs, encoded by a set of conditional rewriting rules on GasEI terms. The strategies language of the ELAN system is used to express the reactions chaining in the primary mechanism generator. This approach is illustrated by coding ten generic reactions of the oxidizing pyrolysis. Qualitative chemical validations of the prototype show that our approach gives, for acyclic molecules, the same results as the existing mechanism generators, and for polycyclic molecules produces original results.

  15. Unravelling the impact of hydrocarbon structure on the fumarate addition mechanism--a gas-phase ab initio study.

    Science.gov (United States)

    Bharadwaj, Vivek S; Vyas, Shubham; Villano, Stephanie M; Maupin, C Mark; Dean, Anthony M

    2015-02-14

    The fumarate addition reaction mechanism is central to the anaerobic biodegradation pathway of various hydrocarbons, both aromatic (e.g., toluene, ethyl benzene) and aliphatic (e.g., n-hexane, dodecane). Succinate synthase enzymes, which belong to the glycyl radical enzyme family, are the main facilitators of these biochemical reactions. The overall catalytic mechanism that converts hydrocarbons to a succinate molecule involves three steps: (1) initial H-abstraction from the hydrocarbon by the radical enzyme, (2) addition of the resulting hydrocarbon radical to fumarate, and (3) hydrogen abstraction by the addition product to regenerate the radical enzyme. Since the biodegradation of hydrocarbon fuels via the fumarate addition mechanism is linked to bio-corrosion, an improved understanding of this reaction is imperative to our efforts of predicting the susceptibility of proposed alternative fuels to biodegradation. An improved understanding of the fuel biodegradation process also has the potential to benefit bioremediation. In this study, we consider model aromatic (toluene) and aliphatic (butane) compounds to evaluate the impact of hydrocarbon structure on the energetics and kinetics of the fumarate addition mechanism by means of high level ab initio gas-phase calculations. We predict that the rate of toluene degradation is ∼100 times faster than butane at 298 K, and that the first abstraction step is kinetically significant for both hydrocarbons, which is consistent with deuterium isotope effect studies on toluene degradation. The detailed computations also show that the predicted stereo-chemical preference of the succinate products for both toluene and butane are due to the differences in the radical addition rate constants for the various isomers. The computational and kinetic modeling work presented here demonstrates the importance of considering pre-reaction and product complexes in order to accurately treat gas phase systems that involve intra and inter

  16. Hydrocarbon radical thermochemistry: Gas-phase ion chemistry techniques

    Energy Technology Data Exchange (ETDEWEB)

    Ervin, Kent M. [Univ. of Nevada, Reno, NV (United States)

    2014-03-21

    Final Scientific/Technical Report for the project "Hydrocarbon Radical Thermochemistry: Gas-Phase Ion Chemistry Techniques." The objective of this project is to exploit gas-phase ion chemistry techniques for determination of thermochemical values for neutral hydrocarbon radicals of importance in combustion kinetics.

  17. The hydrocarbon sphere

    Energy Technology Data Exchange (ETDEWEB)

    Mandev, P.

    1984-01-01

    The hydrocarbon sphere is understood to be the area in which hydrocarbon compounds are available. It is believed that the lower boundary on the hydrocarbon sphere is most probably located at a depth where the predominant temperatures aid in the destruction of hydrocarbons (300 to 400 degrees centigrade). The upper limit on the hydrocarbon sphere obviously occurs at the earth's surface, where hydrocarbons oxidize to H20 and CO2. Within these ranges, the occurrence of the hydrocarbon sphere may vary from the first few hundred meters to 15 kilometers or more. The hydrocarbon sphere is divided into the external (mantle) sphere in which the primary gas, oil and solid hydrocarbon fields are located, and the internal (metamorphic) sphere containing primarily noncommercial accumulations of hydrocarbon gases and solid carbon containing compounds (anthraxilite, shungite, graphite, etc.) based on the nature and scale of hydrocarbon compound concentrations (natural gas, oil, maltha, asphalt, asphaltite, etc.).

  18. Kinetics of the Epoxidation of Geraniol and Model Systems by Dimethyldioxirane

    Directory of Open Access Journals (Sweden)

    B. S. Crow

    2004-02-01

    Full Text Available The mono-epoxidation of geraniol by dimethyldioxirane was carried out invarious solvents. In all cases, the product ratios for the 2,3 and 6,7 mono-epoxides werein agreement with literature values. Kinetic studies were carried out at 23 oC in thefollowing dried solvent systems: acetone (k2 = 1.49 M-1s-1, carbon tetrachloride/acetone(9/1, k2=2.19 M-1s-1, and methanol/acetone (9/1, k2 = 17 M-1s-1. Individual k2 valueswere calculated for epoxidation of the 2,3 and 6,7 positions in geraniol. The non-conjugated diene system was modeled employing two simple independent alkenes:2-methyl-2-pentene and 3-methyl-2-buten-1-ol by determining the respective k2 valuesfor epoxidation in various solvents. The kinetic results for each independent alkeneshowed that the relative reactivity of the two epoxidation sites in geraniol as a function ofsolvent was not simply a summation of the independent alkene systems.

  19. Toward Understanding the Role of Aryl Hydrocarbon Receptor in the Immune System: Current Progress and Future Trends

    Directory of Open Access Journals (Sweden)

    Hamza Hanieh

    2014-01-01

    Full Text Available The immune system is regulated by distinct signaling pathways that control the development and function of the immune cells. Accumulating evidence suggest that ligation of aryl hydrocarbon receptor (Ahr, an environmentally responsive transcription factor, results in multiple cross talks that are capable of modulating these pathways and their downstream responsive genes. Most of the immune cells respond to such modulation, and many inflammatory response-related genes contain multiple xenobiotic-responsive elements (XREs boxes upstream. Active research efforts have investigated the physiological role of Ahr in inflammation and autoimmunity using different animal models. Recently formed paradigm has shown that activation of Ahr by 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD or 3,3′-diindolylmethane (DIM prompts the differentiation of CD4+Foxp3+ regulatory T cells (Tregs and inhibits T helper (Th-17 suggesting that Ahr is an innovative therapeutic strategy for autoimmune inflammation. These promising findings generate a basis for future clinical practices in humans. This review addresses the current knowledge on the role of Ahr in different immune cell compartments, with a particular focus on inflammation and autoimmunity.

  20. Deuteration in a chromato-mass spectrometer inlet system in a study of the fragmentation mechanisms of cyclobutane hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Mikaya, A.N.; Romanov, G.D.; Zaikin, V.G.; Vdovin, V.M.

    1986-04-20

    The authors have recently shown that a heterogenized Wilkinson catalyst consisting of a solution of (Ph/sub 3/P)/sub 3/RhCl in Carbowax 20M supported on Chromaton-W may be used for the selective addition of D/sub 2/ at the double bond of alkenes under conditions of gas-liquid-solid-phase catalysts (1). Carrying out this reaction directly in the inlet system of a chromato-mass spectrometer permits the preparation of vicinal dideuteroalkanes and the position of the double bond in the starting alkenes may be reliably determined from the mass spectra of these deutero products. Such analysis is possible on the submicrogram level and does not require isolation of reaction products. It was of interest to use this approach for the study of the mechanisms of the dissociative ionization of organic compounds whose labeled analogs may be prepared during the mass spectrometric study. In the present communication, they have established the mechanism for fragmentation upon electron impact of cyclobutane hydrocarbons.

  1. Extracellular polymeric substances enhanced mass transfer of polycyclic aromatic hydrocarbons in the two-liquid-phase system for biodegradation.

    Science.gov (United States)

    Zhang, Yinping; Wang, Fang; Yang, Xinglun; Gu, Chenggang; Kengara, Fredrick Orori; Hong, Qing; Lv, Zhengyong; Jiang, Xin

    2011-05-01

    The objective was to elucidate the role of extracellular polymeric substances (EPS) in biodegradation of polycyclic aromatic hydrocarbons in two-liquid-phase system (TLPs). Therefore, biodegradation of phenanthrene (PHE) was conducted in a typical TLPs--silicone oil-water--with PHE-degrading bacteria capable of producing EPS, Sphingobium sp. PHE3 and Micrococcus sp. PHE9. The results showed that the presence of both strains enhanced mass transfer of PHE from silicone oil to water, and that biodegradation of PHE mainly occurred at the interfaces. The ratios of tightly bound (TB) proteins to TB polysaccharides kept almost constant, whereas the ratios of loosely bound (LB) proteins to LB polysaccharides increased during the biodegradation. Furthermore, polysaccharides led to increased PHE solubility in the bulk water, which resulted in an increased PHE mass transfer. Both LB-EPS and TB-EPS (proteins and polysaccharides) correlated with PHE mass transfer in silicone oil, indicating that both proteins and polysaccharides favored bacterial uptake of PHE at the interfaces. It could be concluded that EPS could facilitate microbial degradation of PHE in the TLPs.

  2. [Dynamics of polycyclic aromatic hydrocarbons (PAHs) in the paddy-soil system during the crop rotation process].

    Science.gov (United States)

    Jiao, Xing-chun; Ye, Chuan-yong; Chen, Su-hua; Yang, Yong-liang; Wu, Zhen-yan

    2010-07-01

    The concentrations of polycyclic aromatic hydrocarbons (PAHs) in the paddy root-soil system were determined to study the dynamic and the influencing factors during crop rotation period. It showed that the dynamic of PAHs in paddy roots was most correlative with the factor of root surface area, but less correlated with PAHs in air and particles, which indicates that the physiological characters rather than the environment media are the main factors influencing the PAHs accumulation in paddy roots. According to the EPA risk standard about BaP and sigma PAHs, the PAHs accumulation in the paddy seeds won't decrease the food security to human being. The PAHs concentrations in paddy soil showed a declined trend during the period of paddy growth, which was affected not only by the processes of water elution and microbe degradation, but also depended on the absorption rate of paddy roots. When the crop rotation begins and paddy planting rolls into the next growing period, the PAHs in the paddy soil will again increase into a higher level which is correlated with the TOC content in the soil.

  3. Products of biotransformation of polycyclic aromatic hydrocarbons in fishes of the Athabasca/Slave river system, Canada.

    Science.gov (United States)

    Ohiozebau, Ehimai; Tendler, Brett; Hill, Allison; Codling, Garry; Kelly, Erin; Giesy, John P; Jones, Paul D

    2016-04-01

    Concentrations of products of biotransformation of polycyclic aromatic hydrocarbons (PBPAH) were measured in bile of five fishes of nutritional, cultural and ecological relevance from the Athabasca/Slave river system. Samples were collected in Alberta and the Northwest Territories, Canada, during three seasons. As a measure of concentrations of PBPAHs to which fishes are exposed and to gain information on the nature and extent of potential exposures of people or piscivorous wildlife, concentrations of biotransformation products of two- and three-ringed, four-ringed and five-ringed PAHs were measured using synchronous fluorescence spectroscopy. Spatial and seasonal differences were observed with greater concentrations of PBPAHs in samples of bile of fish collected from Fort McKay as well as greater concentrations of PBPAHs in bile of fish collected during summer compared to those collected in other seasons. Overall, PBPAHs were greater in fishes of lower trophic levels and fishes more closely associated with sediments. In particular, goldeye (Hiodon alosoides), consistently contained greater concentrations of all the PBPAHs studied.

  4. Isothermal crystallization kinetics of lidocaine in supersaturated lidocaine/polyacrylate pressure sensitive adhesive systems.

    Science.gov (United States)

    Cui, Yong; Frank, Sylvan G

    2005-09-01

    Isothermal crystallization of lidocaine (LC) in supersaturated LC/Duro-Tak 87-2287 (DT2287) polyacrylate pressure sensitive adhesive (PSA) systems has been studied by differential scanning calorimetry (DSC). It was found that crystallization of LC in supersaturated LC/DT2287 systems was governed by the nucleation process, which in turn was dependent on temperature and composition of the systems. A critical temperature T(crit) was found at approximately 26 degrees C, above which the crystallization of LC in LC/DT2287 systems becomes slow. The lack of dependence of T(crit) on the composition of the mixtures indicates that the presence of the PSA affected the kinetics (diffusion) rather than the thermodynamics of the nucleation process. A critical degree of saturation S(crit) of approximately 4 was also found, above which the nucleation rate sharply increases. Kinetic analysis based on the classical theory of nucleation indicates that nucleation of LC in the PSA medium is a diffusion-controlled process. The activation energy of crystallization had a two-phase dependence on temperature suggesting that the mechanism of crystallization may change at the transition temperatures. As the weight fraction of LC increased in the systems, the activation energy of crystallization, DeltaG(c), was minimal at approximately 15 degrees C, indicating that the nucleation of LC in the LC/DT2287 systems is at its fastest rate around this temperature. These fundamental analyses of nucleation and crystallization mechanisms are of practical significance in the design of supersaturated drug delivery systems.

  5. Electronic coherence and the kinetics of inter-complex energy transfer in light-harvesting systems.

    Science.gov (United States)

    Huo, Pengfei; Miller, Thomas F

    2015-12-14

    We apply real-time path-integral dynamics simulations to characterize the role of electronic coherence in inter-complex excitation energy transfer (EET) processes. The analysis is performed using a system-bath model that exhibits the essential features of light-harvesting networks, including strong intra-complex electronic coupling and weak inter-complex coupling. Strong intra-complex coupling is known to generate both static and dynamic electron coherences, which delocalize the exciton over multiple chromophores and potentially influence the inter-complex EET dynamics. With numerical results from partial linearized density matrix (PLDM) real-time path-integral calculations, it is found that both static and dynamic coherence are correlated with the rate of inter-complex EET. To distinguish the impact of these two types of intra-complex coherence on the rate of inter-complex EET, we use Multi-Chromophore Förster Resonance Energy Transfer (MC-FRET) theory to map the original parameterization of the system-bath model to an alternative parameterization for which the effects of static coherence are preserved while the effects of dynamic coherence are largely eliminated. It is then shown that both parameterizations of the model (i.e., the original that supports dynamic coherence and the alternative that eliminates it), exhibit nearly identical EET kinetics and population dynamics over a wide range of parameters. These observations are found to hold for cases in which either the EET donor or acceptor is a dimeric complex and for cases in which the dimeric complex is either symmetric or asymmetric. The results from this study suggest that dynamic coherence plays only a minor role in the actual kinetics of inter-complex EET, whereas static coherence largely governs the kinetics of incoherent inter-complex EET in light-harvesting networks.

  6. Aromatic hydrocarbons in a controlled ecological life support system during a 4-person-180-day integrated experiment.

    Science.gov (United States)

    Dai, Kun; Yu, Qingni; Zhang, Zhou; Wang, Yuan; Wang, Xinming

    2017-08-19

    Indoor air quality is vital to the health and comfort of people who live inside a controlled ecological life support system (CELSS) built for long-term space explorations. Here we measured aromatic hydrocarbons to assess their sources and health risks during a 4-person-180-day integrated experiment inside a CELSS with four cabins for growing crops, vegetables and fruits and other two cabins for working, accommodations and resources management. During the experiment, the average concentrations of benzene, ethylbenzene, m,p-xylenes and o-xylene were found to decrease exponentially from 7.91±3.72, 37.2±35.2, 100.8±111.7 and 46.8±44.1μg/m(3) to 0.39±0.34, 1.4±0.5, 2.8±0.7 and 2.1±0.9μg/m(3), with half-lives of 25.3, 44.8, 44.7 and 69.3days, respectively. Toluene to benzene ratios indicated emission from construction materials or furniture to be a dominant source for toluene, and concentrations of toluene fluctuated during the experiment largely due to the changing sorption by growing plants. The cancer and no-cancer risks based on exposure pattern of the crews were insignificant in the end of the experiment. This study also suggested that using low-emitting materials/furniture, growing plants and purifying air actively would all help to lower hazardous air pollutants inside CELSS. Broadly, the results would benefit not only the development of safe and comfort life support systems for space exploration but also the understanding of interactions between human and the total environment in closed systems. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Enzyme kinetics and transport in a system crowded by mobile macromolecules.

    Science.gov (United States)

    Echeverria, Carlos; Kapral, Raymond

    2015-11-21

    The dynamics of an elastic network model for the enzyme 4-oxalocrotonate tautomerase is studied in a system crowded by mobile macromolecules, also modeled by elastic networks. The system includes a large number of solvent molecules, as well as substrate and product molecules which undergo catalytic reactions with this hexameric protein. The time evolution of the entire system takes place through a hybrid dynamics that combines molecular dynamics for solute species and multiparticle collision dynamics for the solvent. It is shown that crowding leads to subdiffusive dynamics for the protein, in accord with many studies of diffusion in crowded environments, and increases orientational relaxation times. The enzyme reaction kinetics is also modified by crowding. The effective Michaelis constant decreases with crowding volume fraction, and this decrease is attributed to excluded volume effects, which dominate over effects due to reduced substrate diffusion that would cause the Michaelis constant to increase.

  8. Kinetic Monte Carlo and Cellular Particle Dynamics Simulations of Multicellular Systems

    CERN Document Server

    Flenner, Elijah; Barz, Bogdan; Neagu, Adrian; Forgacs, Gabor; Kosztin, Ioan

    2011-01-01

    Computer modeling of multicellular systems has been a valuable tool for interpreting and guiding in vitro experiments relevant to embryonic morphogenesis, tumor growth, angiogenesis and, lately, structure formation following the printing of cell aggregates as bioink particles. Computer simulations based on Metropolis Monte Carlo (MMC) algorithms were successful in explaining and predicting the resulting stationary structures (corresponding to the lowest adhesion energy state). Here we introduce two alternatives to the MMC approach for modeling cellular motion and self-assembly: (1) a kinetic Monte Carlo (KMC), and (2) a cellular particle dynamics (CPD) method. Unlike MMC, both KMC and CPD methods are capable of simulating the dynamics of the cellular system in real time. In the KMC approach a transition rate is associated with possible rearrangements of the cellular system, and the corresponding time evolution is expressed in terms of these rates. In the CPD approach cells are modeled as interacting cellular ...

  9. Distribution of MEG and methanol in well-defined hydrocarbon and water systems: Experimental measurement and modeling using the CPA EoS

    DEFF Research Database (Denmark)

    Riaz, Muhammad; Yussuf, Mustafe A.; Kontogeorgis, Georgios;

    2013-01-01

    and MEG) in various phases is modeled using CPA. The hydrocarbon phase consists of mixture-1 (methane, ethane, n-butane) or mixture-2 (methane, ethane, propane, n-butane, n-heptane, toluene and n-decane). CPA can satisfactorily predict the water content in the gas phase of the multicomponent systems...... + water. These data are satisfactorily correlated (binaries) and predicted (ternaries) using Cubic Plus Association (CPA) equation of state (EoS). CPA is also applied to binary LLE of aromatic hydrocarbon + water and VLE of methane + methanol. Finally the distribution of water and inhibitors (methanol...... containing mixture-1 over a range of temperatures and pressures. Similarly the methanol content in the gas phase of mixture-1 + water + methanol systems is predicted satisfactorily with accuracy within experimental uncertainty. For VLLE of mixture-2. +. water, mixture-2 + MEG + water and mixture-2 + methanol...

  10. Quantitative Assessment of Hydrocarbon Expulsion of Petroleum Systems in the Niuzhuang Sag,Bohai Bay Basin,East China

    Institute of Scientific and Technical Information of China (English)

    PANG Xiongqi; LI Sumei; JIN Zhijun; BAI Guoping

    2004-01-01

    Based on a detailed survey of the distribution and organic geochemical characteristics of potential source rocks in the South Slope of the Niuzhuang Sag, Bohai Bay Basin, eastern China, a new approach to assess the amount of hydrocarbons generated and expelled has been developed. The approach is applicable to evaluate hydrocarbons with different genetic mechanisms. The results show that the models for hydrocarbon generation and expulsion vary with potential source rocks, depending on thermal maturity, types of organic matter and paleoenvironment. Hydrocarbons are mostly generated and expelled from source rocks within the normal oil window. It was calculated that the special interval (algal-rich shales of the Es4 member formed in brackish environments) in the South Slope of the Niuzhuang Sag has a much higher potential of immature oil generation than the other intervals in the area. This suggests that hydrocarbons can definitely be generated in early diagenesis, especially under certain special geological settings. The proportion of hydrocarbons generated and expelled from the Es4 shales in the early diagenetic stage is up to 26.75% and 17.36%,respectively. It was also observed that laminated shales have a much higher expulsion efficiency than massive mudstones.In contrast, the special interval of the Es4 shales proposed from previous studies is probably not the whole rock for oil in the South Slope of the Niuzhuang Sag because of the small proportion of the gross volume and corresponding low percentage of hydrocarbons generated and expelled. A much lower expulsion efficiency of the source rock during the early stage relative to that within the normal oil window has been calculated. Our results indicate that the Es4 mudstones rather than the shales deposited in the Niuzhuang and Guangli Sag are the main source rocks for the oil discovered.

  11. Kinetic Modification on Hydrogen Desorption of Lithium Hydride and Magnesium Amide System

    Directory of Open Access Journals (Sweden)

    Hiroki Miyaoka

    2015-06-01

    Full Text Available Various synthesis and rehydrogenation processes of lithium hydride (LiH and magnesium amide (Mg(NH22 system with 8:3 molar ratio are investigated to understand the kinetic factors and effectively utilize the essential hydrogen desorption properties. For the hydrogen desorption with a solid-solid reaction, it is expected that the kinetic properties become worse by the sintering and phase separation. In fact, it is experimentally found that the low crystalline size and the close contact of LiH and Mg(NH22 lead to the fast hydrogen desorption. To preserve the potential hydrogen desorption properties, thermochemical and mechanochemical rehydrogenation processes are investigated. Although the only thermochemical process results in slowing the reaction rate due to the crystallization, the ball-milling can recover the original hydrogen desorption properties. Furthermore, the mechanochemical process at 150 °C is useful as the rehydrogenation technique to preserve the suitable crystalline size and mixing state of the reactants. As a result, it is demonstrated that the 8LiH and 3Mg(NH22 system is recognized as the potential hydrogen storage material to desorb more than 5.5 mass% of H2 at 150 °C.

  12. Kinetic Modification on Hydrogen Desorption of Lithium Hydride and Magnesium Amide System.

    Science.gov (United States)

    Miyaoka, Hiroki; Wang, Yongming; Hino, Satoshi; Isobe, Shigehito; Tokoyoda, Kazuhiko; Ichikawa, Takayuki; Kojima, Yoshitsugu

    2015-06-29

    Various synthesis and rehydrogenation processes of lithium hydride (LiH) and magnesium amide (Mg(NH₂)₂) system with 8:3 molar ratio are investigated to understand the kinetic factors and effectively utilize the essential hydrogen desorption properties. For the hydrogen desorption with a solid-solid reaction, it is expected that the kinetic properties become worse by the sintering and phase separation. In fact, it is experimentally found that the low crystalline size and the close contact of LiH and Mg(NH₂)₂ lead to the fast hydrogen desorption. To preserve the potential hydrogen desorption properties, thermochemical and mechanochemical rehydrogenation processes are investigated. Although the only thermochemical process results in slowing the reaction rate due to the crystallization, the ball-milling can recover the original hydrogen desorption properties. Furthermore, the mechanochemical process at 150 °C is useful as the rehydrogenation technique to preserve the suitable crystalline size and mixing state of the reactants. As a result, it is demonstrated that the 8LiH and 3Mg(NH₂)₂ system is recognized as the potential hydrogen storage material to desorb more than 5.5 mass% of H₂ at 150 °C.

  13. A comparative study of ion exchange kinetics in zinc/lead-modified zeolite-clinoptilolite systems.

    Science.gov (United States)

    Trgo, M; Perić, J; Medvidović, N Vukojević

    2006-08-25

    The kinetics of zinc and lead ions removal by modified zeolite-clinoptilolite has been investigated. The rate of the ion exchange process for lead ions is faster than for zinc ions, as well as the time needed to reach the equilibrium. The ion exchange capacity of zeolite of lead ions is doubly higher than that of zinc ions. Diffusion models according to the Vermeulen's approximation, the parabolic diffusion model and the homogeneous diffusion model have been tested with the experimental data of ion exchange for zinc and lead. For both systems examined, the best fit of the models proposed with the experimental data was shown by the Vermeulen's approximation and the homogeneous diffusion model with t-->t(infinity). The diffusion coefficients are calculated from kinetic models of lead ions they are of the order of 10(-6)cm(2)/min, constant for all examined initial concentrations and not dependent on time. The diffusion coefficients in the system of zinc ions is of the order of 10(-8)cm(2)/min, also independent of initial concentrations, but decreasing with time from the beginning of ion exchange to the equilibrium.

  14. A multi-process phytoremediation system for removal of polycyclic aromatic hydrocarbons from contaminated soils

    Energy Technology Data Exchange (ETDEWEB)

    Huang Xiaodong; El-Alawi, Yousef; Penrose, Donna M.; Glick, Bernard R.; Greenberg, Bruce M

    2004-08-01

    To improve phytoremediation processes, multiple techniques that comprise different aspects of contaminant removal from soils have been combined. Using creosote as a test contaminant, a multi-process phytoremediation system composed of physical (volatilization), photochemical (photooxidation) and microbial remediation, and phytoremediation (plant-assisted remediation) processes was developed. The techniques applied to realize these processes were land-farming (aeration and light exposure), introduction of contaminant degrading bacteria, plant growth promoting rhizobacteria (PGPR), and plant growth of contaminant-tolerant tall fescue (Festuca arundinacea). Over a 4-month period, the average efficiency of removal of 16 priority PAHs by the multi-process remediation system was twice that of land-farming, 50% more than bioremediation alone, and 45% more than phytoremediation by itself. Importantly, the multi-process system was capable of removing most of the highly hydrophobic, soil-bound PAHs from soil. The key elements for successful phytoremediation were the use of plant species that have the ability to proliferate in the presence of high levels of contaminants and strains of PGPR that increase plant tolerance to contaminants and accelerate plant growth in heavily contaminated soils. The synergistic use of these approaches resulted in rapid and massive biomass accumulation of plant tissue in contaminated soil, putatively providing more active metabolic processes, leading to more rapid and more complete removal of PAHs. - Persistent PAH contaminants in soils can be removed more completely and rapidly by using multiple remediation processes.

  15. Phase equilibria study of {N-hexylisoquinolinium bis{(trifluoromethyl)sulfonyl}imide + aromatic hydrocarbons or an alcohol} binary systems.

    Science.gov (United States)

    Domańska, Urszula; Zawadzki, Maciej; Tshibangu, M Marc; Ramjugernath, Deresh; Letcher, Trevor M

    2011-04-14

    Isoquinolinium ionic liquid (IL) has been synthesized from N-hexylisoquinolinium bromide as a substrate. Specific basic characterization of the synthesized compound is included, which includes NMR spectra, elementary analysis, and water content. The basic thermal properties of the pure IL, that is, melting and solid-solid transition temperatures, as well as the enthalpy of fusion, or solid-solid transition have been measured using a differential scanning microcalorimetry technique. The density and viscosity as a function of temperature have been measured for the pure IL at temperatures higher than the melting temperature and were extrapolated to T = 298.15 K. The temperature-composition phase diagrams of 8 binary mixtures composed of the IL N-hexylisoquinolinium bis{(trifluoromethyl)sulfonyl}imide, ([HiQuin][NTf(2)]) and an aromatic hydrocarbon (benzene, or toluene, or ethylbenzene, n-propylbenzene) or an alcohol (1-butanol, or 1-hexanol, or 1-octanol, or 1-decanol) have been determined from ambient temperature to the boiling-point temperature of the solvent at ambient pressure. A dynamic method was used over a broad range of mole fractions and temperatures from 270 to 330 K. For the binary systems, the eutectic diagrams were observed with immiscibility in the liquid phase with an upper critical solution temperature (UCST). In the case of the mixture {IL + benzene, or alkylbenzene} the eutectic systems with mutual immiscibility in the liquid phase with very high UCSTs were observed. These points were not detectable with our method and were observed at low IL mole fraction. For mixtures with alcohols, it was observed that with an increasing chain length of an alcohol, the solubility decreases and the UCST increases. The coexistence curves corresponding to liquid-liquid phase equilibrium boundaries and the solid-liquid phase equilibrium has been correlated using the well-known nonrandom two-liquid (NRTL) model.

  16. Dry and wet deposition of polycyclic aromatic hydrocarbons and comparison with typical media in urban system of Shanghai, China

    Science.gov (United States)

    Wang, Qing; Liu, Min; Li, Ye; Liu, Yankun; Li, Shuwen; Ge, Rongrong

    2016-11-01

    Polycyclic aromatic hydrocarbons (PAHs) were studied in dry and wet deposition samples collected at urban and suburban sites of Shanghai, China from April 2014 to April 2015. Average wet deposition fluxes of PAHs were higher than dry deposition (62.6 ± 41.5 vs. 26.9 ± 14.4 μg/m2/day). However, dry deposition removed more PAHs than wet deposition (69% vs. 31%) due to much shorter durations of wet deposition. The highest dry and wet deposition fluxes were in fall and winter, respectively. The highest amount of dry deposition was in fall and the highest of wet deposition was in summer. The contribution of wet deposition to total deposited PAHs in Shanghai, East China was higher than that in northern China and lower than that in southern China. The difference can be explained by both precipitation amount and removal efficiency (washout ratio). Average dry deposition velocity and washout ratio of particle-associated PAHs were 5.2 cm/s and 5.8 × 104, respectively. Four sources of deposited PAHs were unraveled by positive matrix factorization (PMF) model: traffic, coal combustion, coking and volatilization, contributing 28.7%, 24.6%, 23.7% and 23.0%, respectively. More contribution of traffic and less coal combustion and volatilization were found at urban than at suburban site. As the connection between aerosol and surface soil, deposition had a different PAH composition from those in the two sides, containing more low MW PAHs. That arose the concern that dry deposition velocity and particle washout ratio could be overestimated if coarse particulate matter was excluded from the calculation. Although deposition has been considered as the predominant pathway of PAHs to urban surface system, the PAH composition in street dust differed drastically from that in deposition. This indicated that other sources (e.g. traffic) in urban system could have a greater contribution to PAHs than it had been identified in deposition samples.

  17. Modal and Dynamic Analysis of a Vehicle with Kinetic Dynamic Suspension System

    Directory of Open Access Journals (Sweden)

    Bangji Zhang

    2016-01-01

    Full Text Available A novel kinetic dynamic suspension (KDS system is presented for the cooperative control of the roll and warp motion modes of off-road vehicles. The proposed KDS system consists of two hydraulic cylinders acting on the antiroll bars. Hence, the antiroll bars are not completely replaced by the hydraulic system, but both systems are installed. In this paper, the vibration analysis in terms of natural frequencies of different motion modes in frequency domain for an off-road vehicle equipped with different configurable suspension systems is studied by using the modal analysis method. The dynamic responses of the vehicle with different configurable suspension systems are investigated under different road excitations and maneuvers. The results of the modal and dynamic analysis prove that the KDS system can reduce the roll and articulation motions of the off-road vehicle without adding extra bounce stiffness and deteriorating the ride comfort. Furthermore, the roll stiffness is increased and the warp stiffness is decreased by the KDS system, which could significantly enhance handing performance and off-road capability.

  18. Fate and degradation of petroleum hydrocarbons in stormwater bioretention cells

    Science.gov (United States)

    LeFevre, Gregory Hallett

    This dissertation describes the investigation of the fate of hydrocarbons in stormwater bioretention areas and those mechanisms that affect hydrocarbon fate in such systems. Seventy-five samples from 58 bioretention areas were collected and analyzed to measure total petroleum hydrocarbon (TPH) residual and biodegradation functional genes. TPH residual in bioretention areas was greater than background sites but low overall (biodegradation. Field soils were capable of mineralizing naphthalene, a polycyclic aromatic hydrocarbon (PAH) when incubated in the laboratory. In an additional laboratory investigation, a column study was initiated to comprehensively determine naphthalene fate in a simulated bioretention cell using a 14C-labeled tracer. Sorption to soil was the greatest sink of naphthalene in the columns, although biodegradation and vegetative uptake were also important loss mechanisms. Little leaching occurred following the first flush, and volatilization was insignificant. Significant enrichment of naphthalene degrading bacteria occurred over the course of the experiment as a result of naphthalene exposure. This was evident from enhanced naphthalene biodegradation kinetics (measured via batch tests), significant increases in naphthalene dioxygenase gene quantities, and a significant correlation observed between naphthalene residual and biodegradation functional genes. Vegetated columns outperformed the unplanted control column in terms of total naphthalene removal and biodegradation kinetics. As a result of these experiments, a final study focused on why planted systems outperform unplanted systems was conducted. Plant root exudates were harvested from hydroponic setups for three types of plants. Additionally, a solution of artificial root exudates (AREs) as prepared. Exudates were digested using soil bacteria to create metabolized exudates. Raw and metabolized exudates were characterized for dissolved organic carbon, specific UV absorbance, spectral slope

  19. Reliability of spatiotemporal and kinetic gait parameters determined by a new instrumented treadmill system.

    Science.gov (United States)

    Reed, Lloyd F; Urry, Stephen R; Wearing, Scott C

    2013-08-21

    Despite the emerging use of treadmills integrated with pressure platforms as outcome tools in both clinical and research settings, published evidence regarding the measurement properties of these new systems is limited. This study evaluated the within- and between-day repeatability of spatial, temporal and vertical ground reaction force parameters measured by a treadmill system instrumented with a capacitance-based pressure platform. Thirty three healthy adults (mean age, 21.5 ± 2.8 years; height, 168.4 ± 9.9 cm; and mass, 67.8 ± 18.6 kg), walked barefoot on a treadmill system (FDM-THM-S, Zebris Medical GmbH) on three separate occasions. For each testing session, participants set their preferred pace but were blinded to treadmill speed. Spatial (foot rotation, step width, stride and step length), temporal (stride and step times, duration of stance, swing and single and double support) and peak vertical ground reaction force variables were collected over a 30-second capture period, equating to an average of 52 ± 5 steps of steady-state walking. Testing was repeated one week following the initial trial and again, for a third time, 20 minutes later. Repeated measures ANOVAs within a generalized linear modelling framework were used to assess between-session differences in gait parameters. Agreement between gait parameters measured within the same day (session 2 and 3) and between days (session 1 and 2; 1 and 3) were evaluated using the 95% repeatability coefficient. There were statistically significant differences in the majority (14/16) of temporal, spatial and kinetic gait parameters over the three test sessions (P < .01). The minimum change that could be detected with 95% confidence ranged between 3% and 17% for temporal parameters, 14% and 33% for spatial parameters, and 4% and 20% for kinetic parameters between days. Within-day repeatability was similar to that observed between days. Temporal and kinetic gait parameters were typically more

  20. Miming the cancer-immune system competition by kinetic Monte Carlo simulations

    Science.gov (United States)

    Bianca, Carlo; Lemarchand, Annie

    2016-10-01

    In order to mimic the interactions between cancer and the immune system at cell scale, we propose a minimal model of cell interactions that is similar to a chemical mechanism including autocatalytic steps. The cells are supposed to bear a quantity called activity that may increase during the interactions. The fluctuations of cell activity are controlled by a so-called thermostat. We develop a kinetic Monte Carlo algorithm to simulate the cell interactions and thermalization of cell activity. The model is able to reproduce the well-known behavior of tumors treated by immunotherapy: the first apparent elimination of the tumor by the immune system is followed by a long equilibrium period and the final escape of cancer from immunosurveillance.

  1. The vapour-liquid equilibria of several binary systems of fluorocarbons and hydrocarbons. Pt. 2

    Energy Technology Data Exchange (ETDEWEB)

    Kramp, S. [Inst. fuer Physikalische Chemie, Univ. Goettingen (Germany); Wagner, H.G. [Inst. fuer Physikalische Chemie, Univ. Goettingen (Germany)

    1995-06-01

    The vapour-liquid equilibria of the binary systems perfluoromethylcyclohexane-pentafluorobenzene, benzene-pentafluorobenzene, benzene-methylperfluorobutanoate and perfluoromethylcyclohexane-methylperfluorobutanoate have been measured at 333.07 K and 343.12 K using a dynamic circulation still of the Sieg-Roeck type. The thermodynamic consistency of the measurements was tested by two different methods. New UNIFAC interaction parameters [1] were calculated for the following groups: ACH-ACF, ACF-CF{sub 2}, CF{sub 2}-COO, ACCH{sub 2}-ACF, ACH-CF{sub 2}. The abbreviations stand for the following increments: ACH = aromatic CH group, ACF = aromatic CF group, CF{sub 2} = aliphatic CF{sub 2} group, COO = ester group and ACCH{sub 2} = side chain CH group. (orig.)

  2. Exact closed probability-free kinetic equation for system of classical particles with retarded interactions: towards microscopic foundation of kinetics

    CERN Document Server

    Zakharov, A Yu

    2016-01-01

    The exact closed equation of motion for microscopic distribution function of classical many-body system with account of interactions retardation between particles is derived. It is shown that interactions retardation leads to irreversible behaviour of many-body systems.

  3. Ethanol Production from Whey by Kluyveromyces marxianus in Batch Fermentation System: Kinetics Parameters Estimation

    Directory of Open Access Journals (Sweden)

    Dessy Ariyanti

    2013-03-01

    Full Text Available Whey is the liquid remaining after milk has been curdled and strained. It is a by-product of the manufacture of cheese or casein and has several commercial uses. In environmental point of view, whey is kind of waste which has high pollution level due to it’s contain high organic compound with BOD and COD value 50 and 80 g/L respectively. On the other side, whey also contain an amount of lactose (4.5%-5%; lactose can be used as carbon source and raw material for producing ethanol via fermentation using yeast strain Kluyveromyces marxianus. The objective of this research is to investigate the ethanol production kinetics from crude whey through fermentation using Kluyveromyces marxianus and to predict the model kinetics parameter. The yeast was able to metabolize most of the lactose within 16 h to give 8.64 g/L ethanol, 4.43 g/L biomass, and remain the 3.122 g/L residual lactose. From the results presented it also can be concluded that common kinetic model for microbial growth, substrate consumption, and product formation is a good alternative to describe an experimental batch fermentation of Kluyveromyces marxianus grown on a medium composed of whey. The model was found to be capable of reflecting all batch culture phases to a certain degree of accuracy, giving the parameter value: μmax, Ks, YX/S, α, β : 0.32, 10.52, 0.095, 1.52, and 0.11 respectively. © 2013 BCREC UNDIP. All rights reserved(Selected Paper from International Conference on Chemical and Material Engineering (ICCME 2012Received: 27th September 2012; Revised: 29th November 2012; Accepted: 7th December 2012[How to Cite: D. Ariyanti, H. Hadiyanto, (2013. Ethanol Production from Whey by Kluyveromyces marxianus in Batch Fermentation System: Kinetics Parameters Estimation. Bulletin of Chemical Reaction Engineering & Catalysis, 7 (3: 179-184. (doi:10.9767/bcrec.7.3.4044.179-184][Permalink/DOI: http://dx.doi.org/10.9767/bcrec.7.3.4044.179-184 ] View in  |

  4. An Inducible Reconstitution System for the Real-Time Kinetic Analysis of Protease Activity and Inhibition Inside the Membrane.

    Science.gov (United States)

    Baker, R P; Urban, S

    2017-01-01

    Intramembrane proteases are an ancient and diverse group of multispanning membrane proteins that cleave transmembrane substrates inside the membrane to effect a wide range of biological processes. As proteases, a clear understanding of their function requires kinetic dissection of their catalytic mechanism, but this is difficult to achieve for membrane proteins. Kinetic measurements in detergent systems are complicated by micelle fusion/exchange, which introduces an additional kinetic step and imposes system-specific behaviors (e.g., cooperativity). Conversely, kinetic analysis in proteoliposomes is hindered by premature substrate cleavage during coreconstitution, and lack of methods to quantify proteolysis in membranes in real time. In this chapter, we describe a method for the real-time kinetic analysis of intramembrane proteolysis in model liposomes. Our assay is inducible, because the enzyme is held inactive by low pH during reconstitution, and fluorogenic, since fluorescence emission from the substrate is quenched near lipids but restored upon proteolytic release from the membrane. The precise measurement of initial reaction velocities continuously in real time facilitates accurate steady-state kinetic analysis of intramembrane proteolysis and its inhibition inside the membrane environment. Using real data we describe a step-by-step strategy to implement this assay for essentially any intramembrane protease.

  5. Raman characteristics of hydrocarbon and hydrocarbon inclusions

    Institute of Scientific and Technical Information of China (English)

    ZHANG Nai; TIAN ZuoJi; LENG YingYing; WANG HuiTong; SONG FuQing; MENG JianHua

    2007-01-01

    The Raman spectrograms of hydrocarbon standard samples show that: (1) the Raman spectrogram of normal paraffin has very strong peaks of methyl and methylene (from 2700 cm-1 to 2970 cm-1); (2)branch methyl has the particular peak of 748 cm-1±; (3) six cyclic has the particular peak of 804 cm-1±; (4)phenyl has two particular peaks of 988 cm-1± and 3058 cm-1± and the 988 cm-1± peak is stronger than the 3058 cm-1± peak; and (5) hexene has three alkenyl spectrum peaks of 1294 cm-1±, 1635 cm-1± and 2996 cm-1±, with the 1635 cm-1± peak being the strongest, showing that the number of carbon in hydrocarbon does not affect its Raman spectrogram, and the hydrocarbon molecular structure and base groups affect its Raman spectrogram, the same hydrocarbons (such as normal paraffin) have the same Raman spectrogram; the types (such as CH4, C2H6, C3H8) and the content of hydrocarbon in oil inclusions are not estimated by their characteristic Raman peaks. According to the Raman spectrograms of hydrocarbon compositions, the Raman spectrogram of hydrocarbon inclusion can be divided into five types: saturated hydrocarbon Raman spectrogram, fluoresce Raman spectrogram, saturated hydrocarbon bitumen Raman spectrogram, bitumen Raman spectrogram, and ethane Raman spectrogram.And according to the characteristics of Raman spectrogram, hydrocarbon inclusions can be divided into five types: saturated hydrocarbon inclusion, less saturated hydrocarbon (oil or gas) inclusion,saturated hydrocarbon bitumen inclusion, bitumen inclusion, and methane water inclusion.

  6. Raman characteristics of hydrocarbon and hydrocarbon inclusions

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The Raman spectrograms of hydrocarbon standard samples show that: (1) the Raman spectrogram of normal paraffin has very strong peaks of methyl and methylene (from 2700 cm-1 to 2970 cm-1); (2) branch methyl has the particular peak of 748 cm-1±; (3) six cyclic has the particular peak of 804 cm-1±; (4) phenyl has two particular peaks of 988 cm-1± and 3058 cm-1± and the 988 cm-1± peak is stronger than the 3058 cm-1± peak; and (5) hexene has three alkenyl spectrum peaks of 1294 cm-1±, 1635 cm-1± and 2996 cm-1±, with the 1635 cm-1± peak being the strongest, showing that the number of carbon in hy-drocarbon does not affect its Raman spectrogram, and the hydrocarbon molecular structure and base groups affect its Raman spectrogram, the same hydrocarbons (such as normal paraffin) have the same Raman spectrogram; the types (such as CH4, C2H6, C3H8) and the content of hydrocarbon in oil inclu-sions are not estimated by their characteristic Raman peaks. According to the Raman spectrograms of hydrocarbon compositions, the Raman spectrogram of hydrocarbon inclusion can be divided into five types: saturated hydrocarbon Raman spectrogram, fluoresce Raman spectrogram, saturated hydro-carbon bitumen Raman spectrogram, bitumen Raman spectrogram, and ethane Raman spectrogram. And according to the characteristics of Raman spectrogram, hydrocarbon inclusions can be divided into five types: saturated hydrocarbon inclusion, less saturated hydrocarbon (oil or gas) inclusion, saturated hydrocarbon bitumen inclusion, bitumen inclusion, and methane water inclusion.

  7. Surface induced constant composition crystal growth kinetics studies. The brushite gypsum system

    Science.gov (United States)

    Hina, A.; Nancollas, G. H.; Grynpas, M.

    2001-02-01

    The possible oriented growth of one crystalline phase on the surface of another is especially important in systems containing both phosphate and sulfate salts of calcium. Whether the overgrowth results from a true epitaxial relationship is dependent on factors such as the thermodynamic driving forces and the free energies of the surfaces. Despite the fact that calcium sulfate dihydrate (CSD, gypsum) and calcium hydrogen phosphate dihydrate (DCPD, brushite) show many crystallographic and structural analogies, their surface reactions are quite different. The nucleation and growth of gypsum on brushite surfaces has been investigated in supersaturated solutions of calcium sulfate dihydrate at 25.0°C using the constant composition (CC) method. During the kinetics experiments, the harvested solid phases were examined by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), transmission electron microscopy (TEM) and energy dispersive X-ray analysis (EDS). Induction periods, τ, preceding the initial formation of gypsum crystals at the brushite surfaces, varied markedly with relative supersaturation, σ. A thin layer wicking method was used to investigate the interfacial free energies of the growing phases, and these data were also calculated from the kinetics results. The interfacial free energy, γ, estimated from initial growth rates was 8.4 mJ m -2, while that calculated from the induction times was 8.9 mJ m -2. These values were in agreement with those determined directly using thin layer wicking.

  8. Enzyme kinetic measurements using a droplet-based microfluidic system with a concentration gradient.

    Science.gov (United States)

    Bui, Minh-Phuong Ngoc; Li, Cheng Ai; Han, Kwi Nam; Choo, Jaebum; Lee, Eun Kyu; Seong, Gi Hun

    2011-03-01

    In this paper, we propose a microfluidic device that is capable of generating a concentration gradient followed by parallel droplet formation within channels with a simple T-junction geometry. Linear concentration gradient profiles can be obtained based on fluid diffusion under laminar flow. Optimized conditions for generating a linear concentration gradient and parallel droplet formation were investigated using fluorescent dye. The concentration gradient profile under diffusive mixing was dominated by the flow rate at sample inlets, while parallel droplet formation was affected by the channel geometry at both the inlet and outlet. The microfluidic device was experimentally characterized using optimal layout and operating conditions selected through a design process. Furthermore, in situ enzyme kinetic measurements of the β-galactosidase-catalyzed hydrolysis of resorufin-β-d-galactopyranoside were performed to demonstrate the application potential of our simple, time-effective, and low sample volume microfluidic device. We expect that, in addition to enzyme kinetics, drug screening and clinical diagnostic tests can be rapidly and accurately performed using this droplet-based microfluidic system.

  9. Thermoactivated persulfate oxidation of pesticide chlorpyrifos in aquatic system: kinetic and mechanistic investigations.

    Science.gov (United States)

    Zhou, Lei; Zhang, Ya; Ying, Rongrong; Wang, Guoqing; Long, Tao; Li, Jianhua; Lin, Yusuo

    2017-04-01

    The widespread occurrence of organophosphorus pesticides (OPPs) in the environment poses risks to both ecologic system as well as human health. This study investigated the oxidation kinetics of chlorpyrifos (CP), one of the typical OPPs, by thermoactivated persulfate (PS) oxidation process, and evaluated the influence of key kinetic factors, such as PS concentrations, pH, temperature, bicarbonate, and chloride ions. The reaction pathways and mechanisms were also proposed based on products identification by LC-MS techniques. Our results revealed that increasing initial PS concentration and temperature favored the decomposition of CP, whereas the oxidation efficiency was not affected by pH change ranging from 3 to 11. Bicarbonate was found to play a detrimental role on CP removal rates, while chloride showed no effect. The oxidation pathways including initial oxidation of P=S bond to P=O, dechlorination, dealkylation, and the dechlorination-hydroxylation were proposed, and the detailed underlying mechanisms were also discussed. Molecular orbital (MO) calculations indicated that P=S bond was the most favored oxidation site of the molecule. The toxicity of reaction solution was believed to increase due to the formation of products with P=O structures. This work demonstrates that OPPs can readily react with SO4(·-) and provides important information for further research on the oxidation of these contaminants.

  10. APOLLO: A computer program for the calculation of chemical equilibrium and reaction kinetics of chemical systems

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, H.D.

    1991-11-01

    Several of the technologies being evaluated for the treatment of waste material involve chemical reactions. Our example is the in situ vitrification (ISV) process where electrical energy is used to melt soil and waste into a ``glass like`` material that immobilizes and encapsulates any residual waste. During the ISV process, various chemical reactions may occur that produce significant amounts of products which must be contained and treated. The APOLLO program was developed to assist in predicting the composition of the gases that are formed. Although the development of this program was directed toward ISV applications, it should be applicable to other technologies where chemical reactions are of interest. This document presents the mathematical methodology of the APOLLO computer code. APOLLO is a computer code that calculates the products of both equilibrium and kinetic chemical reactions. The current version, written in FORTRAN, is readily adaptable to existing transport programs designed for the analysis of chemically reacting flow systems. Separate subroutines EQREACT and KIREACT for equilibrium ad kinetic chemistry respectively have been developed. A full detailed description of the numerical techniques used, which include both Lagrange multiplies and a third-order integrating scheme is presented. Sample test problems are presented and the results are in excellent agreement with those reported in the literature.

  11. APOLLO: A computer program for the calculation of chemical equilibrium and reaction kinetics of chemical systems

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, H.D.

    1991-11-01

    Several of the technologies being evaluated for the treatment of waste material involve chemical reactions. Our example is the in situ vitrification (ISV) process where electrical energy is used to melt soil and waste into a glass like'' material that immobilizes and encapsulates any residual waste. During the ISV process, various chemical reactions may occur that produce significant amounts of products which must be contained and treated. The APOLLO program was developed to assist in predicting the composition of the gases that are formed. Although the development of this program was directed toward ISV applications, it should be applicable to other technologies where chemical reactions are of interest. This document presents the mathematical methodology of the APOLLO computer code. APOLLO is a computer code that calculates the products of both equilibrium and kinetic chemical reactions. The current version, written in FORTRAN, is readily adaptable to existing transport programs designed for the analysis of chemically reacting flow systems. Separate subroutines EQREACT and KIREACT for equilibrium ad kinetic chemistry respectively have been developed. A full detailed description of the numerical techniques used, which include both Lagrange multiplies and a third-order integrating scheme is presented. Sample test problems are presented and the results are in excellent agreement with those reported in the literature.

  12. Kinetic studies of lycopene isomerization in a tributyrin model system at gastric pH.

    Science.gov (United States)

    Moraru, Catalin; Lee, Tung-Ching

    2005-11-16

    A semi-preparative HPLC method was developed in order to isolate and purify the 13-cis-lycopene isomer in tomato-based materials. The result was compared with the naturally predominant all-trans-lycopene isomer, in terms of stability to gastric pH at physiological temperature in a tributyrin model system. Kinetic experiments confirmed that lycopene isomerization is a reversible reaction, and under these conditions the all-trans isomer is more stable than the 13-cis isomer. In addition, it was found that at gastric pH 13-cis-lycopene would predominantly isomerize to the all-trans form rather than undergo oxidation/breakdown. A simulation based on the rate constants calculated in the kinetic study indicated that at gastric pH the lycopene isomeric distribution aimed toward an equilibrium characterized by approx 16% 13-cis-, 16% 9-cis-, and 68% all-trans-lycopene. This study suggests that pH-driven isomerization in the stomach is at least partially responsible for the relatively high cis-lycopene proportion found in vivo.

  13. Kinetics and mechanism of the cutinase-catalyzed transesterification of oils in AOT reversed micellar system.

    Science.gov (United States)

    Badenes, Sara M; Lemos, Francisco; Cabral, Joaquim M S

    2011-11-01

    The kinetics of the enzymatic transesterification between a mixture of triglycerides (oils) and methanol for biodiesel production in a bis(2-ethylhexyl) sodium sulfosuccinate (AOT)/isooctane reversed micellar system, using recombinant cutinase from Fusarium solani pisi as a catalyst, was investigated. In order to describe the results that were obtained, a mechanistic scheme was proposed, based on the literature and on the experimental data. This scheme includes the following reaction steps: the formation of the active enzyme-substrate complex, the addition of an alcohol molecule to the complex followed by the separation of a molecule of the fatty acid alkyl ester and a glycerol moiety, and release of the active enzyme. Enzyme inhibition and deactivation effects due to methanol and glycerol were incorporated in the model. This kinetic model was fitted to the concentration profiles of the fatty acid methyl esters (the components of biodiesel), tri-, di- and monoglycerides, obtained for a 24 h transesterification reaction performed in a stirred batch reactor under different reaction conditions of enzyme and initial substrates concentration.

  14. Mass action realizations of reaction kinetic system models on various time scales

    Energy Technology Data Exchange (ETDEWEB)

    Hangos, K M; Szederkenyi, G, E-mail: hangos@scl.sztaki.hu, E-mail: szeder@scl.sztaki.hu [Process Control Research Group, Computer and Automation Reseach Institute, Kende u. 13-17, H-1111 Budapest (Hungary)

    2011-01-01

    Complex chemical reaction networks often exhibit different dynamic behaviour on different time scales. A combined approach is proposed in this work for determining physically meaningful mass action realizations of complex chemical reaction networks that describe its dynamic behaviour on different time scales. This is achieved by appropriately reducing the detailed overall mass action kinetic scheme using quasi steady state assumptions fit to the particular time scale, and then searching for an optimal realization using mixed integer linear programing. Furthermore, the relationship between the properties (reversibility, deficiency, stability) of the obtained realizations of the same system on different time scales are also investigated and related to the same properties of the detailed overall model. It is shown that the reduced models obtained by quasi steady state assumptions may show exotic nonlinear behaviour, such as oscillations, when the original detailed is globally asymptotically stable. The proposed methods are illustrated by using a simple Michaelis-Menten type reaction kinetic example. The simplified versions of the well known Brusselator model have also been investigated and presented as a case study.

  15. Hydrocarbon-Seeded Ignition System for Small Spacecraft Thrusters Using Ionic Liquid Propellants

    Science.gov (United States)

    Whitmore, Stephen A.; Merkley, Daniel P.; Eilers, Shannon D.; Taylor, Terry L.

    2013-01-01

    "Green" propellants based on Ionic-liquids (ILs) like Ammonium DiNitramide and Hydroxyl Ammonium Nitrate have recently been developed as reduced-hazard replacements for hydrazine. Compared to hydrazine, ILs offer up to a 50% improvement in available density-specific impulse. These materials present minimal vapor hazard at room temperature, and this property makes IL's potentially advantageous for "ride-share" launch opportunities where hazards introduced by hydrazine servicing are cost-prohibitive. Even though ILs present a reduced hazard compared to hydrazine, in crystalline form they are potentially explosive and are mixed in aqueous solutions to buffer against explosion. Unfortunately, the high water content makes IL-propellants difficult to ignite and currently a reliable "coldstart" capability does not exist. For reliable ignition, IL-propellants catalyst beds must be pre-heated to greater than 350 C before firing. The required preheat power source is substantial and presents a significant disadvantage for SmallSats where power budgets are extremely limited. Design and development of a "micro-hybrid" igniter designed to act as a "drop-in" replacement for existing IL catalyst beds is presented. The design requires significantly lower input energy and offers a smaller overall form factor. Unlike single-use "squib" pyrotechnic igniters, the system allows the gas generation cycle to be terminated and reinitiated on demand.

  16. Assessment of hydrocarbon degradation potentials in plant-microbe interaction system with oil sludge contamination: A sustainable solution.

    Science.gov (United States)

    Dhote, Monika; Kumar, Anil; Jajoo, Anjana; Juwarkar, Asha

    2017-05-25

    A pot culture experiment was conducted for 90 days for evaluation of oil and total petroleum hydrocarbon (TPH) degradation in vegetated and non-vegetated treatments of real field oil sludge contaminated soil. Five different treatments include, (T1) control, 2% oil sludge contaminated soil; (T2), augmentation of microbial consortium; (T3), Vertiver zizanioide; (T4), bio-augmentation along with Vertiver zizanioide and (T5), bio-augmentation with Vertiver zizanioide and bulking agent. During the study, oil reduction, TPH and degradation of its fractions was determined. Physic-chemical and microbiological parameters of soil were also monitored simultaneously. At the end of the experimental period, oil content (85%) was reduced maximally in bio-augmented rhizospheric treatments (T4 and T5) as compared to control (27%). TPH reduction was observed to be 88% and 89% in bio-augmented rhizospheric soil (T4 and T5 treatments), whereas in non-rhizospheric and control (T2 and T1) TPH reduction was 78% and 37% respectively. Degradation of aromatic fraction after 90 days in bio-augmented rhizosphere of treatment T4 and T5 was found to 91% and 92%. In microbial (T2) and Vertiver treatment (T3) degradation of aromatic fraction was 83% and 68% respectively. A threefold increase in soil dehydrogenase activity and noticeable changes in organic carbon content, water holding capacity were also observed which indicated maximum degradation of oil and its fractions in combined treatment of plants and microbes. It is concluded that plant-microbe-soil system helps to restore soil quality and can be used as an effective tool for remediation of oil sludge contaminated sites.

  17. A novel forward osmosis system in landfill leachate treatment for removing polycyclic aromatic hydrocarbons and for direct fertigation.

    Science.gov (United States)

    Li, Jing; Niu, Aping; Lu, Chun-Jiao; Zhang, Jing-Hui; Junaid, Muhammad; Strauss, Phyllis R; Xiao, Ping; Wang, Xiao; Ren, Yi-Wei; Pei, De-Sheng

    2017-02-01

    Landfill leachate (LL) is harmful to aquatic environment because it contains high concentrations of dissolved organic matter, inorganic components, heavy metals, and other xenobiotics. Thus, the remediation of LL is crucial for environmental conservation. Here, a potential application of the forward osmosis (FO) filtration process with ammonium bicarbonate (NH4HCO3) as a draw solution (DS) was investigated to remediate membrane bioreactor-treated LL (M-LL). After the leachate treatment, the toxicity and removal efficiencies of polycyclic aromatic hydrocarbons (PAHs) were evaluated using zebrafish and cultured human cells. The water recovery rate was improved using the current protocol up to 86.6% and 91.6% by both the pressure retarded osmosis (PRO) mode and the forward osmosis (FO) mode. Water flux increased with the increasing DS concentrations, but solution velocities decreased with the operation time. Toxicity tests revealed that the M-LL treated by NH4HCO3 had no toxic effect on zebrafish and human cells. Moreover, green fluorescent protein (GFP) expression in the transgenic zebrafish Tg(cyp1a:gfp) induced by PAHs was very weak compared to the effects induced by untreated M-LL. Since the diluted DS met local safety requirements of liquid fertilizer, it could be directly applied as the liquid fertilizer for fertigation. In conclusion, this novel FO system using NH4HCO3 as the DS provides a cheap and efficient protocol to effectively remove PAHs and other pollutants in LL, and the diluted DS can be directly applied to crops as a liquid fertilizer, indicating that this technique is effective and eco-friendly for the treatment of different types of LL.

  18. Equilibrium passive sampling as a tool to study polycyclic aromatic hydrocarbons in Baltic Sea sediment pore-water systems

    DEFF Research Database (Denmark)

    Lang, Susann-Cathrin; Hursthouse, Andrew; Mayer, Philipp

    2015-01-01

    Solid Phase Microextraction (SPME) was applied to provide the first large scale dataset of freely dissolved concentrations for 9 polycyclic aromatic hydrocarbons (PAHs) in Baltic Sea sediment cores. Polydimethylsiloxane (PDMS) coated glass fibers were used for ex-situ equilibrium sampling followed...

  19. Distribution, partitioning and sources of polycyclic aromatic hydrocarbons in the water-SPM-sediment system of Lake Chaohu, China

    DEFF Research Database (Denmark)

    Qin, Ning; He, Wei; Kong, Xiang-Zhen

    2014-01-01

    The residual levels of polycyclic aromatic hydrocarbons (PAHs) in the water, suspended particular matter (SPM) and sediment from Lake Chaohu were measured with a gas chromatograph-mass spectrometer (GC-MS). The spatial-temporal distributions and the SPM-water partition of PAHs and their influenci...

  20. Combustion characteristics of thermally stressed hydrocarbon fuels

    Science.gov (United States)

    Curtis, Colin William

    Liquid propelled propulsion systems, which range from rocket systems to hypersonic scramjet and ramjet engines, require active cooling in order to prevent additional payload requirements. In these systems, the liquid fuel is used as a coolant and is delivered through micro-channels that surround the combustion chambers, nozzles, as well as the exterior surfaces in order to extract heat from these affected areas. During this process, heat exchange occurs through phase change, sensible heat extraction, and endothermic reactions experienced by the liquid fuel. Previous research has demonstrated the significant modifications in fuel composition and changes to the fuel's physical properties that can result from these endothermic reactions. As a next step, we are experimentally investigating the effect that endothermic reactions have on fundamental flame behavior for real hydrocarbon fuels that are used as rocket and jet propellants. To achieve this goal, we have developed a counter-flow flame burner to measure extinction limits of the thermally stressed fuels. The counter-flow flame system is to be coupled with a high pressure reactor, capable of subjecting the fuel to 170 atm and 873 K, effectively simulating the extreme environment that cause the liquid fuel to experience endothermic reactions. The fundamental flame properties of the reacted fuels will be compared to those of unreacted fuels, allowing us to determine the role of endothermic reactions on the combustion behavior of current hydrocarbon jet and rocket propellants. To quantify the change in transport properties and chemical kinetics of the reacting mixture, simultaneous numerical simulations of the reactor portion of the experiment coupled with a counterflow flame simulation are performed using n-heptane and n-dodecane.

  1. Kinetic study of a grinding system in a cuban cement factory

    Directory of Open Access Journals (Sweden)

    Salas Vinent, M. E.

    2002-06-01

    Full Text Available A kinetic study realized in a moulding system in a cement factory ("Palmarito de Cauto" Santiago de Cuba is presented. This objective of this study is the production of a pozzolonic cement PZ-250 with an addition until 40% of pozzolan. The present paper confirms the satisfactory predictions and permits to recommend the utilization it as a available way of economical efficiency.

    Se presentan resultados obtenidos en el estudio cinético realizado al sistema de molienda de la fábrica de cemento de "Palmarito de Cauto", Santiago de Cuba, con vistas a la producción de cemento puzolánico PZ-250 con adición de hasta un 40 % de puzolanas. El presente trabajo avala satisfactoriamente las predicciones realizadas y permiten recomendar su utilización como un medio idóneo de eficiencia económica.

  2. Michaelis-Menten kinetics, the operator-repressor system, and least squares approaches.

    Science.gov (United States)

    Hadeler, Karl Peter

    2013-01-01

    The Michaelis-Menten (MM) function is a fractional linear function depending on two positive parameters. These can be estimated by nonlinear or linear least squares methods. The non-linear methods, based directly on the defect of the MM function, can fail and not produce any minimizer. The linear methods always produce a unique minimizer which, however, may not be positive. Here we give sufficient conditions on the data such that the nonlinear problem has at least one positive minimizer and also conditions for the minimizer of the linear problem to be positive. We discuss in detail the models and equilibrium relations of a classical operator-repressor system, and we extend our approach to the MM problem with leakage and to reversible MM kinetics. The arrangement of the sufficient conditions exhibits the important role of data that have a concavity property (chemically feasible data).

  3. Two-level system noise reduction for Microwave Kinetic Inductance Detectors

    CERN Document Server

    Noroozian, Omid; Zmuidzinas, Jonas; LeDuc, Henry G; Mazin, Benjamin A

    2009-01-01

    Noise performance is one of the most crucial aspects of any detector. Superconducting Microwave Kinetic Inductance Detectors (MKIDs) have an "excess" frequency noise that shows up as a small time dependent jitter of the resonance frequency characterized by the frequency noise power spectrum measured in units of Hz^2/Hz. Recent studies have shown that this noise almost certainly originates from a surface layer of two-level system (TLS) defects on the metallization or substrate. Fluctuation of these TLSs introduces noise in the resonator due to coupling of the TLS electric dipole moments to the resonator's electric field. Motivated by a semi-empirical quantitative theory of this noise mechanism, we have designed and tested new resonator geometries in which the high-field "capacitive" portion of the CPW resonator is replaced by an interdigitated capacitor (IDC) structure with 10 - 20 micron electrode spacing, as compared to the 2 micron spacing used for our more conventional CPW resonators. Measurements show tha...

  4. Thermodynamics and Kinetics of Advanced Separations Systems – FY 2010 Summary Report

    Energy Technology Data Exchange (ETDEWEB)

    Leigh R. Martin; Peter R. Zalupski

    2010-09-01

    This report presents a summary of the work performed in the area of thermodynamics and kinetics of advanced separations systems under the Fuel Cycle Research and Development (FCR&D) program during FY 2010. Thermodynamic investigations into metal extraction dependencies on lactate and HDEHP have been performed. These metal distribution studies indicate a substantial deviation from the expected behavior at conditions that are typical of TALSPEAK process operational platform. These studies also identify that no thermodynamically stable mixed complexes exist in the aqueous solutions and increasing the complexity of the organic medium appears to influence the observed deviations. Following on from this, the first calorimetric measurement of the heat of extraction of americium across a liquid-liquid boundary was performed.

  5. Determination of descriptors for polycyclic aromatic hydrocarbons and related compounds by chromatographic methods and liquid-liquid partition in totally organic biphasic systems.

    Science.gov (United States)

    Ariyasena, Thiloka C; Poole, Colin F

    2014-09-26

    Retention factors on several columns and at various temperatures using gas chromatography and from reversed-phase liquid chromatography on a SunFire C18 column with various mobile phase compositions containing acetonitrile, methanol and tetrahydrofuran as strength adjusting solvents are combined with liquid-liquid partition coefficients in totally organic biphasic systems to calculate descriptors for 23 polycyclic aromatic hydrocarbons and eighteen related compounds of environmental interest. The use of a consistent protocol for the above measurements provides descriptors that are more self consistent for the estimation of physicochemical properties (octanol-water, air-octanol, air-water, aqueous solubility, and subcooled liquid vapor pressure). The descriptor in this report tend to have smaller values for the L and E descriptors and random differences in the B and S descriptors compared with literature sources. A simple atom fragment constant model is proposed for the estimation of descriptors from structure for polycyclic aromatic hydrocarbons. The new descriptors show no bias in the prediction of the air-water partition coefficient for polycyclic aromatic hydrocarbons unlike the literature values.

  6. Kinetic and spectral studies of EHPG systems using chemi- and electrochemiluminescence methods

    Institute of Scientific and Technical Information of China (English)

    S.Lis; M.Kaczmarek; K.Staninski; S.Krompiec; N.Kuznik

    2010-01-01

    The systems containing EHPG,EHPG-OCH3 and EHPG-NH-Ac and Tb(Ⅲ) ions were used to study chemiluminescence (CL) and electrochemiluminescence (ECL) processes.In the CL studies the Fenton system (Fe(Ⅱ)/(Ⅲ)-H2O2) was used as a source of reactive oxygen species (ROS).Kinetic CL curves and CL spectral distributions were recorded.On the basis of the results obtained,it was demonstrated that Tb(Ⅲ) acted as a sensitizer.Similarly obtained CL decays in the systems of Fe(Ⅱ)/(Ⅲ)-EHPG (or its derivatives)-H2O2 and Fe(Ⅱ)/(Ⅲ)-EHPG(or its derivatives)-Tb(Ⅲ)-H2O2,independently on the Tb(Ⅲ) concentration,showed that the lanthanide ions did not influence the kinetics of the oxidation of EHPG (or its derivatives) in the Fenton systems.The CL intensity increased with the increasing concentration of Tb(Ⅲ) ions,which were the main emitters in the reaction systems.Spectrophotometric and luminescent studies of the systems before and after the additions of hydrogen peroxide proved that the excitation of the lanthanide ion was a result of energy transfer from the excited products of the oxidation of EHPG or its derivatives to the uncomplexed Tb(Ⅲ) ions.ECL was generated on the surface ofa nonstructural modified aluminum electrode with the use of K2S2O8,H2O2 or KN3 as coreactants in aqueous solution.In these studies we employed Al electrodes covered with a 2-4 nm layer of Al2O3 doted with Tb(Ⅲ) or Dy(Ⅲ) ions.The electrodes were polarized using cathodic and anodic pulses of various amplitude and frequency.The relative ECL efficiencies were determined as a function of electric pulse parameters,electrolyte compositions and the thickness of barrier or porous layer of the Al2O3 electrode.

  7. Biodegradation testing of hydrophobic chemicals in mixtures at low concentrations – covering the chemical space of petroleum hydrocarbons

    DEFF Research Database (Denmark)

    Birch, Heidi; Hammershøj, Rikke Høst; Mayer, Philipp

    Petroleum products are complex mixtures of varying composition containing thousands of hydrocarbons each with their own physicochemical properties and degradation kinetics. One approach for risk assessment of these products is therefore to group the hydrocarbons by carbon number and chemical class...... i.e. hydrocarbon blocks. However, the biodegradation kinetic data varies in quantity and quality for the different hydrocarbon blocks, hampering the characterization of their fate properties. In this study, biodegradation kinetics of a large number of hydrocarbons aiming to cover the chemical space...... of petroleum hydrocarbons, were therefore determined at ng/L to µg/L concentrations in surface water, seawater and activated sludge filtrate. Two hydrocarbon mixtures were prepared, comprising a total of 53 chemicals including paraffins, naphthenics and aromatic hydrocarbons from C8 to C20. Passive dosing from...

  8. Hydrogen Abstraction from Hydrocarbons by NH2.

    Science.gov (United States)

    Siddique, Kamal; Altarawneh, Mohammednoor; Gore, Jeff; Westmoreland, Phillip R; Dlugogorski, Bogdan Z

    2017-03-23

    This contribution investigates thermokinetic parameters of bimolecular gas-phase reactions involving the amine (NH2) radical and a large number of saturated and unsaturated hydrocarbons. These reactions play an important role in combustion and pyrolysis of nitrogen-rich fuels, most notably biomass. Computations performed at the CBS-QB3 level and based on the conventional transition-state theory yield potential-energy surfaces and reaction rate constants, accounting for tunnelling effects and the presence of hindered rotors. In an analogy to other H abstraction systems, we demonstrate only a small influence of variational effects on the rate constants for selected reaction. The studied reactions cover the abstraction of hydrogen atoms by the NH2 radical from the C-H bonds in C1-C4 species, and four C5 hydrocarbons of 2-methylbutane, 2-methyl-1-butene, 3-methyl-1-butene, 3-methyl-2-butene, and 3-methyl-1-butyne. For the abstraction of H from methane, in the temperature windows 300-500 and 1600-2000 K, the calculated reaction rate constants concur with the available experimental measurements, i.e., kcalculated/kexperimetal = 0.3-2.5 and 1.1-1.4, and the previous theoretical estimates. Abstraction of H atom from ethane attains the ratio of kcalculated/kexperimetal equal to 0.10-1.2 and 1.3-1.5 over the temperature windows of available experimental measurements, i.e., 300-900 K and 1500-2000 K, respectively. For the remaining alkanes (propane and n-butane), the average kexperimental/kcalculated ratio remains 2.6 and 1.3 over the temperature range of experimental data. Also, comparing the calculated standard enthalpy of reaction (ΔrH°298) with the available experimental measurements for alkanes, we found the mean unsigned error of computations as 3.7 kJ mol(-1). This agreement provides an accuracy benchmark of our methodology, affording the estimation of the unreported kinetic parameters for H abstractions from alkenes and alkynes. On the basis of the Evans

  9. Biochar as a sorbent for chlorinated hydrocarbons - sorption and extraction experiments in single and bi-solute systems

    Science.gov (United States)

    Schreiter, Inga J.; Wefer-Roehl, Annette; Graber, Ellen R.; Schüth, Christoph

    2017-04-01

    Biochar (BC) is increasingly deemed a potential sorbent for contaminants in soil and water remediation, and brownfield restoration. In this study, sorption and extraction experiments were performed to assess the potential of three different BCs to sorb and retain the chlorinated hydrocarbons trichloroethylene (TCE) and tetrachloroethylene (PCE). BCs studied were produced from wood chips, grain husk, and cattle manure at 450 °C. A commercially available activated carbon (AC) served as a reference. The sorption behaviour was studied in batch experiments in single solute and bi-solute systems. Resulting isotherms were fitted to the Freundlich model. To assess the desorption behaviour, a five-step extraction scheme (water at 40°C, water at 80°C, methanol at 50°C, toluene at 50°C, and n-hexane at 50°) was developed, utilizing Accelerated Solvent Extraction. Isotherms revealed distinct differences in sorption behaviour depending on BC feedstock. Sorption capacity ranked as follows: wood chip BC > grain husk BC > cattle manure BC for both contaminants. This sequence could be attributable to an increasing specific surface area, an increasing amount of carbon, and a decreasing ash content of the sorbents. It is noteworthy that all three BCs were more effective in adsorbing TCE, which is surprising, given the higher logKow of PCE. The reverse was observed for the AC. Here, sorption is purely driven by the hydrophobicity of the compound rather than sorbent properties. In bi-solute experiments, PCE sorbed as good as or stronger than TCE, yet the total mass of sorbed compounds increased slightly. In contrast, AC showed a significant decrease of TCE sorption and no significant changes in the total mass sorbed. Extraction experiments revealed that for all BCs a large fraction of the contaminants could not be readily desorbed. In all cases, water remobilized < 5 % of the total contaminant mass and up to 70 % could not be extracted by any of the solvents. The findings suggest

  10. Development of microwave kinetic inductance detectors and their readout system for LiteBIRD

    Science.gov (United States)

    Hattori, K.; Hazumi, M.; Ishino, H.; Kibayashi, A.; Kibe, Y.; Mima, S.; Okamura, T.; Sato, N.; Tomaru, T.; Yamada, Y.; Yoshida, M.; Yuasa, T.; Watanabe, H.

    2013-12-01

    Primordial gravitational waves generated by inflation have produced an odd-parity pattern B-mode in the cosmic microwave background (CMB) polarization. LiteBIRD (Light satellite for the studies of B-mode polarization and Inflation from cosmic background Radiation Detection) aims at detecting this B-mode polarization precisely. It requires about 2000 detectors capable of detecting a frequency range from 50 GHz to 250 GHz with ultra low noise. Superconducting detectors are suitable for this requirement. We have fabricated and tested microwave kinetic inductance detectors (MKIDs) and developed a new readout system. We have designed antenna-coupled MKIDs. Quasi-particles are created by incident radiation and are detected as a change of the surface impedance of a superconductor strip. This change of the surface impedance is translated into the change of the resonant frequency of a microwave signal transmitted through the resonator. We also have developed a new readout system for MKIDs. The newly developed readout system is not only able to read out the amplitude and the phase data with the homodyne detection for multi-channels, but also provides a unique feature of tracking the resonant frequency of the target resonator. This mechanism enables us to detect signals with a large dynamic range. We report on the recent R&D status of the developing MKIDs and on the read-out system for LiteBIRD.

  11. Simple Numerical Method for Kinetical Investigation of Planar Mechanical Systems with Two Degrees of Freedom

    Directory of Open Access Journals (Sweden)

    István Bíró

    2016-01-01

    Full Text Available The aim of this article is to demonstrate the application of a simple numerical method which is suitable for motion analysis of different mechanical systems. For mechanical engineer students it is important task. Mechanical systems consisting of rigid bodies are linked to each other by different constraints. Kinematical and kinetical analysis of them leads to integration of second order differential equations. In this way the kinematical functions of parts of mechanical systems can be determined. Degrees of freedom of the mechanical system increase as a result of built-in elastic parts. Numerical methods can be applied to solve such problems. The simple numerical method will be demonstrated in MS Excel by author by the aid of two examples. MS Excel is a quite useful tool for mechanical engineers because easy to use it and details can be seen moreover failures can be noticed. Some parts of results obtained by using the numerical method were checked by analytical way. The published method can be used in higher education for mechanical engineer students.

  12. Reply to "Domain-growth kinetics of systems with soft walls''

    DEFF Research Database (Denmark)

    Mouritsen, Ole G.; Præstgaard, Eigil

    1988-01-01

    On the basis of computer-simulation results for three different models with soft domain walls it is argued that the zero-temperature domain-growth kinetics falls in a separate universality class characterized by a kinetic growth exponent n≃0.25. However, for finite temperatures there is a distinct...... crossover to Lifshitz-Allen-Cahn kinetics n=0.50, thus suggesting that the soft-wall and hard-wall universality classes become identical at finite temperatures....

  13. Note: Proton microbeam formation with continuously variable kinetic energy using a compact system for three-dimensional proton beam writing

    Energy Technology Data Exchange (ETDEWEB)

    Ohkubo, T., E-mail: ohkubo.takeru@jaea.go.jp; Ishii, Y. [Department of Advanced Radiation Technology, Takasaki Advanced Radiation Research Institute, Japan Atomic Energy Agency, 1233 Watanuki-machi, Takasaki, Gunma 370-1292 (Japan)

    2015-03-15

    A compact focused gaseous ion beam system has been developed to form proton microbeams of a few hundreds of keV with a penetration depth of micrometer range in 3-dimensional proton beam writing. Proton microbeams with kinetic energies of 100-140 keV were experimentally formed on the same point at a constant ratio of the kinetic energy of the object side to that of the image side. The experimental results indicate that the beam diameters were measured to be almost constant at approximately 6 μm at the same point with the kinetic energy range. These characteristics of the system were experimentally and numerically demonstrated to be maintained as long as the ratio was constant.

  14. Biodegradation of hydrocarbon cuts used for diesel oil formulation.

    Science.gov (United States)

    Penet, Sophie; Marchal, Rémy; Sghir, Abdelghani; Monot, Frédéric

    2004-11-01

    The biodegradability of various types of diesel oil (DO), such as straight-run DO, light-cycle DO, hydrocracking DO, Fischer-Tropsch DO and commercial DO, was investigated in biodegradation tests performed in closed-batch systems using two microflorae. The first microflora was an activated sludge from an urban wastewater treatment plant as commonly used in biodegradability tests of commercial products and the second was a microflora from a hydrocarbon-polluted soil with possible specific capacities for hydrocarbon degradation. Kinetics of CO(2) production and extent of DO biodegradation were obtained by chromatographic procedures. Under optimised conditions, the polluted-soil microflora was found to extensively degrade all the DO types tested, the degradation efficiencies being higher than 88%. For all the DOs tested, the biodegradation capacities of the soil microflora were significantly higher than those of the activated sludge. Using both microflora, the extent of biodegradation was highly dependent upon the type of DO used, especially its hydrocarbon composition. Linear alkanes were completely degraded in each test, whereas identifiable branched alkanes such as farnesane, pristane or phytane were degraded to variable extents. Among the aromatics, substituted mono-aromatics were also variably biodegraded.

  15. Biodegradation of hydrocarbon cuts used for diesel oil formulation

    Energy Technology Data Exchange (ETDEWEB)

    Penet, S.; Marchal, R.; Monot, F. [Departement de Biotechnologie et Chimie de la Biomasse, Institut Francais de Petrole, Rueil-Malmaison (France); Sghir, A. [Genoscope, CNRS UMR 8030, Structure et Evolution des Genomes, Evry (France)

    2004-11-01

    The biodegradability of various types of diesel oil (DO), such as straight-run DO, light-cycle DO, hydrocracking DO, Fischer-Tropsch DO and commercial DO, was investigated in biodegradation tests performed in closed-batch systems using two microflorae. The first microflora was an activated sludge from an urban wastewater treatment plant as commonly used in biodegradability tests of commercial products and the second was a microflora from a hydrocarbon-polluted soil with possible specific capacities for hydrocarbon degradation. Kinetics of CO{sub 2} production and extent of DO biodegradation were obtained by chromatographic procedures. Under optimised conditions, the polluted-soil microflora was found to extensively degrade all the DO types tested, the degradation efficiencies being higher than 88%. For all the DOs tested, the biodegradation capacities of the soil microflora were significantly higher than those of the activated sludge. Using both microflora, the extent of biodegradation was highly dependent upon the type of DO used, especially its hydrocarbon composition. Linear alkanes were completely degraded in each test, whereas identifiable branched alkanes such as farnesane, pristane or phytane were degraded to variable extents. Among the aromatics, substituted mono-aromatics were also variably biodegraded. (orig.)

  16. Feedstock Supply System Design and Economics for Conversion of Lignocellulosic Biomass to Hydrocarbon Fuels: Conversion Pathway: Biological Conversion of Sugars to Hydrocarbons The 2017 Design Case

    Energy Technology Data Exchange (ETDEWEB)

    Kevin Kenney; Kara G. Cafferty; Jacob J. Jacobson; Ian J Bonner; Garold L. Gresham; William A. Smith; David N. Thompson; Vicki S. Thompson; Jaya Shankar Tumuluru; Neal Yancey

    2013-09-01

    The U.S. Department of Energy promotes the production of a range of liquid fuels and fuel blendstocks from lignocellulosic biomass feedstocks by funding fundamental and applied research that advances the state of technology in biomass collection, conversion, and sustainability. As part of its involvement in this program, the Idaho National Laboratory (INL) investigates the feedstock logistics economics and sustainability of these fuels. Between 2000 and 2012, INL conducted a campaign to quantify the economics and sustainability of moving biomass from standing in the field or stand to the throat of the biomass conversion process. The goal of this program was to establish the current costs based on conventional equipment and processes, design improvements to the current system, and to mark annual improvements based on higher efficiencies or better designs. The 2012 programmatic target was to demonstrate a delivered biomass logistics cost of $35/dry ton. This goal was successfully achieved in 2012 by implementing field and process demonstration unit-scale data from harvest, collection, storage, preprocessing, handling, and transportation operations into INL’s biomass logistics model. Looking forward to 2017, the programmatic target is to supply biomass to the conversion facilities at a total cost of $80/dry ton and on specification with in-feed requirements. The goal of the 2017 Design Case is to enable expansion of biofuels production beyond highly productive resource areas by breaking the reliance of cost-competitive biofuel production on a single, abundant, low-cost feedstock. If this goal is not achieved, biofuel plants are destined to be small and/or clustered in select regions of the country that have a lock on low-cost feedstock. To put the 2017 cost target into perspective of past accomplishments of the cellulosic ethanol pathway, the $80 target encompasses total delivered feedstock cost, including both grower payment and logistics costs, while meeting all

  17. DENSE MULTIPHASE FLOW SIMULATION: CONTINUUM MODEL FOR POLY-DISPERSED SYSTEMS USING KINETIC THEORY

    Energy Technology Data Exchange (ETDEWEB)

    Moses Bogere

    2011-08-31

    The overall objective of the project was to verify the applicability of the FCMOM approach to the kinetic equations describing the particle flow dynamics. For monodispersed systems the fundamental equation governing the particle flow dynamics is the Boltzmann equation. During the project, the FCMOM was successfully applied to several homogeneous and in-homogeneous problems in different flow regimes, demonstrating that the FCMOM has the potential to be used to solve efficiently the Boltzmann equation. However, some relevant issues still need to be resolved, i.e. the homogeneous cooling problem (inelastic particles cases) and the transition between different regimes. In this report, the results obtained in homogeneous conditions are discussed first. Then a discussion of the validation results for in-homogeneous conditions is provided. And finally, a discussion will be provided about the transition between different regimes. Alongside the work on development of FCMOM approach studies were undertaken in order to provide insights into anisotropy or particles kinetics in riser hydrodynamics. This report includes results of studies of multiphase flow with unequal granular temperatures and analysis of momentum re-distribution in risers due to particle-particle and fluid-particle interactions. The study of multiphase flow with unequal granular temperatures entailed both simulation and experimental studies of two particles sizes in a riser and, a brief discussion of what was accomplished will be provided. And finally, a discussion of the analysis done on momentum re-distribution of gas-particles flow in risers will be provided. In particular a discussion of the remaining work needed in order to improve accuracy and predictability of riser hydrodynamics based on two-fluid models and how they can be used to model segregation in risers.

  18. In vivo cell kinetics of the bone marrow transplantation using dual colored transgenic rat system

    Science.gov (United States)

    Kai, Kotaro; Teraoka, Satoshi; Adachi, Yasushi; Ikehara, Susumu; Murakami, Takashi; Kobayashi, Eiji

    2008-02-01

    Because bone marrow is an adequate site for bone marrow stem cells, intra-bone marrow - bone marrow transplantation (IBM-BMT) is an efficient strategy for bone marrow transplantation (BMT). However, the fate of the transplanted cells remains unclear. Herein, we established a dual-colored transgenic rat system utilizing green fluorescent protein (GFP) and a luciferase (luc) marker. We then utilized this system to investigate the in vivo kinetics of transplanted bone marrow cells (BMCs) after authentic intravenous (IV)-BMT or IBM-BMT. The in vivo fate of the transplanted cells was tracked using an in vivo luminescent imaging technique; alterations in peripheral blood chimerism were also followed using flow cytometry. IBM-BMT and IV-BMT were performed using syngeneic and allogeneic rat combinations. While no difference in the proliferation pattern was observed between the two treatment groups at 7 days after BMT, different distribution patterns were clearly observed during the early phase. In the IBM-BMT-treated rats, the transplanted BMCs were engrafted immediately at the site of the injected bone marrow and expanded more rapidly than in the IV-BMT-treated rats during this phase. Graft-versus-host disease was also visualized. Our bio-imaging system using dual-colored transgenic rats is a powerful tool for performing quantitative and morphological assessments in vivo.

  19. Process kinetics of an activated-sludge reactor system treating poultry slaughterhouse wastewater.

    Science.gov (United States)

    Hsiao, Ting-Hsun; Huang, Ju-Sheng; Huang, Yu-I

    2012-01-01

    The principal objective was to generate the essential kinetic parameters for model simulation and operation management of an activated-sludge reactor (ASR) system treating poultry slaughterhouse wastewater. By varying four different mean cell residence times (theta(c) = 4.6-24.3 d), the ASR system (26 degrees C) removed effectively 93.5%-97.2% of chemical oxygen demand (COD) from wastewater. Ifa high COD removal efficiency and a low effluent volatile suspended solids (VSS) concentration are of great concern, a theta(c) of 15-24 d or a food to microorganism (F/M) ratio of 0.3-0.7 kg COD/kg VSS-d is suggested; if resource sustainability and enhanced operation of the ASR system are of great concern, a theta(c) of 9 d or an F/M ratio of 0.9 kg COD/kg VSS-d is suggested. The COD residual concentrations and COD removal efficiencies calculated by using the Monod model agreed well with the experimental results. When the parameters k and Ks (deltaP/P) were respectively varied from -100% to +100%, the parametric sensitivity analysis showed that the COD residual concentration change (deltaS/S) was highly sensitive to k in the deltaP/P range between 0% and -40%, causing a marked increase in COD residual concentration.

  20. Kinetic Metallization. Repair of IVD Al Coatings and Mg Alloys Aircraft Components Using Portable Kinetic Metallization Systems

    Science.gov (United States)

    2008-02-27

    person shall be subject to a penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number...aircraft carriers & depots Environmentally sustainable Meets Navy JTP-2003 Portable system & Handheld spray gun Robotic deployment for OEM Applications...Problem - Field & Depot Repair of Damaged IVD-Al & Mg Alloys NADEP Facilities PEO(T) F/A-18, EA-18G PMA -271 E-6B

  1. Kinetics and equilibria of redox systems at temperatures as low as 300°C

    Science.gov (United States)

    Burkhard, Dorothee J. M.; Ulmer, Gene C.

    1995-05-01

    ZrO 2 oxygen sensors, gas mixtures, and conventional solid buffers have been used for decades to either control or measure oxygen fugacity (ƒ O 2) at high temperatures. In dry systems below ca. 700°C these techniques were used cautiously, if at all, due to doubt that there was any equilibration at lower temperatures. We have re-investigated these three types of redox systems in a study where each system (two different Y 2O 3ZrO 2 cells, four different gas mixtures, and four different dry solid buffers) was simultaneously cross-checked with the other to temperatures below 300°C and compared to JANAF data, extrapolated down to low temperatures. Steady and reproducible readings were observed down to T ≤ 300°C, from which we infer fast kinetics for all three systems. Specifically, we find equilibration of various CO 2H 2 gas mixtures over the entire temperature range and to much lower temperature than previously predicted. We assign the reactivity (decomposition) of CO 2 at low T to the catalytic action of Pt, whereby chemisorption of H 2 on the platinum surface enhances the reactivity with CO 2. This catalytic reactivity is diminished over time due to a long-term irreversible reaction of Pt with H 2. Subsequent embrittling and aging after prolonged exposure to H 2 explains erroneously high emf readings. Oxygen sensing of ZrO 2 cells is linear in 1/ T-log ƒ O 2 space and Nernstian at high temperatures. However, for cells with a specific and complex trace element chemistry, one may observe a non-Nernstian behavior in the low T range, i.e., below 470° or lower, probably caused by partially blocked O 2- migration, dependent on the H 2 content in the gas mixture. Linearity and reproducibility of this deviation still allows, however, a useable calibration. Solid buffers of the metal-metal oxide type are known to alloy with noble metals and we therefore used AgPd electrodes, for consistency in all studies, including (IW), (IM), (FMQ), and (NNO). Whereas (IW

  2. FY-2011 Status Report for Thermodynamics and Kinetics of Advanced Separations Systems

    Energy Technology Data Exchange (ETDEWEB)

    Leigh R. Martin; Peter R. Zalupski; Travis S. Grimes

    2011-09-01

    This report presents a summary of the work performed in the area of thermodynamics and kinetics of advanced separations systems under the Fuel Cycle Research and Development (FCR&D) program during FY 2011 at the INL. On the thermodynamic front, investigations of liquid-liquid distribution of lanthanides at TALSPEAK-related conditions continued in FY11. It has been determined that a classical ion-exchanging phase transfer mechanism, where three HDEHP dimers solvate the metal ion in the organic phase, dominates metal extraction for systems that contain up to 0.1 M free lactate in solution. The correct graphical interpretation of the observed data in those regions relied on incorporating corrections for non-ideal behavior of HDEHP dimer in aliphatic diluents as well as sodium extraction equilibria. When aqueous conditions enter the complex regions of high lactate concentrations, slope analysis is no longer possible. When normalized metal distribution ratios were studied along the increasing concentration of free lactate, a slope of -1 was apparent. Such dependency either indicates aqueous complexing competition from lactate, or, a more likely scenario, a participation of lactate in the extracted metal complex. This finding agrees with our initial assessment of postulated changes in the extraction mechanism as a source of the lactate-mediated loss of extraction efficiency. The observed shape in the lanthanide distribution curve in our studies of TALSPEAK systems was the same for solutions containing no lactate or 2.3 M lactate. As such we may conclude that the mechanism of phase transfer is not altered dramatically and remains similarly sensitive to effective charge density of the metal ion. In addition to these thermodynamics studies, this report also summarizes the first calorimetric determination of heat of extraction of 248Cm in a bi-phasic system. The heat of extraction measured by isothermal titration calorimetry is compared to that determined using van

  3. Abnormal organic-matter maturation in the Yinggehai Basin, South China Sea: Implications for hydrocarbon expulsion and fluid migration from overpressured systems

    Science.gov (United States)

    Hao, F.; Li, S.; Dong, W.; Hu, Z.; Huang, B.

    1998-01-01

    Three superimposed pressure systems are present in the Yinggehai Basin, South China Sea. A number of commercial, thermogenic gas accumulations have been found in an area in which shale diapirs occur. Because the reservoir intervals are shallow and very young, they must have filled with gas rapidly. The thick (up to 17 km) Tertiary and Quaternary sedimentary succession is dominated by shales, and is not disrupted by major faulting in the study area, a factor which seems to have had an important effect on both hydrocarbon generation and fluid migration. Organic-matter maturation in the deepest, most overpressured compartment has been significantly retarded as a result of the combined effects of excess pressure, the presence of large volumes of water, and the retention of generated hydrocarbons. This retardation is indicated by both kerogen-related parameters (vitrinite reflectance and Rock-Eval T(max)); and also by parameters based on the analysis of soluble organic matter (such as the C15+ hydrocarbon content, and the concentration of isoprenoid hydrocarbons relative to adjacent normal alkanes). In contrast to this, organic-matter maturation in shallow, normally-pressured strata in the diapiric area has been enhanced by hydrothermal fluid flow, which is clearly not topography-driven in origin. As a result, the hydrocarbon generation 'window' in the basin is considerably wider than could be expected from traditional geochemical modelling. These two unusual and contrasting anomalies in organic-matter maturation, together with other lines of evidence, suggest that there was a closed fluid system in the overpressured compartment until shale diapirs developed. The diapirs developed as a result of the intense overpressuring, and their growth was triggered by regional extensional stresses. They served as conduits through which fluids (both water and hydrocarbons) retained in the closed system could rapidly migrate. Fluid migration led to the modification of the thermal

  4. Precise control of the drug kinetics by means of non-invasive magnetic drug delivery system

    Energy Technology Data Exchange (ETDEWEB)

    Chuzawa, M., E-mail: chuzawa@qb.see.eng.osaka-u.ac.jp [Division of Sustainable Energy and Environmental Engineering, Graduate School of Engineering, Osaka University, A1 Bldg., 2-8 Yamadaoka, Suita, Osaka 565-0871 (Japan); Mishima, F.; Akiyama, Y.; Nishijima, S. [Division of Sustainable Energy and Environmental Engineering, Graduate School of Engineering, Osaka University, A1 Bldg., 2-8 Yamadaoka, Suita, Osaka 565-0871 (Japan)

    2013-01-15

    Highlights: ► We examined the kinetics of ferromagnetic drugs by simulation. ► We tried to accumulate the magnetic drug in the target part by rotating a magnet. ► Ferromagnetic drugs were accumulated in the target part along the rotating axis. ► Ferromagnetic drugs could be swept downstream in the off-axis part. -- Abstract: In order to solve the problems of the side effects and medical lowering, has been advanced a study on the drug delivery system (DDS) to accumulate the drugs locally in the body with minimum dosage. The DDS is a system that controls the drug kinetics in the body precisely and accumulates the drug locally at the target part, keeping the drugs at high density. Among the DDS, the magnetic drug delivery system (MDDS) is the one that we studied. This is a technique to accumulate drugs by using the magnetic force as the physical driving force. Our previous researches showed the possibility of the technique of MDDS to accumulate the drugs with higher accumulation rate and locality than the traditional methods. It is necessary to apply a strong external magnetic field and a high magnetic gradient to accumulate the ferromagnetic drugs at a deep diseased part non-invasively. However, by applying a static magnetic field from one direction, the drug accumulates only at the surface of the body locates near the magnet. In this study, we tried to change the magnetic field applied by a superconducting bulk magnet with time, in order to make a constant and strong magnetic field applied in the center of the body and to accumulate the ferromagnetic drugs at the deep target part in the body. First of all, the effect of the surface treatment of the ferromagnetic drugs to prevent its absorption in the normal tissue was examined. Then, to increase the accumulation rate of the ferromagnetic drugs at the target part, the distribution of magnetic field was changed, and the optimum spatial and temporal conditions of magnetic field were examined.

  5. Thermal simulation experiment on the hydrocarbon regeneration of marine carbonate source rock

    Institute of Scientific and Technical Information of China (English)

    LI HuiLi; JIN ZhiJun; HE ZhiLiang; QIN JianZhong; SHAO ZhiBing

    2007-01-01

    Hydrocarbon regeneration of marine carbonate source rock was simulated with thermal experiments in a laboratory. The results reveal that hydrocarbon regeneration does not simply continue the primary hydrocarbon generation process, and that, for marine carbonate source rock, discontinuous hydrocarbon generation differs greatly from the continuous generation. Several different features of hydrocarbon regeneration were observed in the experiments. First, the liquid hydrocarbon generation peak was always observed no matter what the initial maturity of the sample was. Moreover, the maturity and the liquid hydrocarbon yield corresponding to the peak varied with the sample's initial maturity. Second, the hydrocarbon regeneration started earlier than the continuous one. In the experiments, the hydrocarbon could be re-generated when the sample maturity did not rise to any great extent. Third, the accumulative hydrocarbon-generating quantity during discontinuous generation was always more than that during continuous generation. And the hydrocarbon-generating quantity varied with the discontinuous generation history. Chemical kinetic analysis suggests that discontinuous hydrocarbon generation should not only be explained by the parallel reaction mechanism but also by the consecutive reaction mechanism which has been ignored in the traditional chemical kinetic model for continuous hydrocarbon generation.

  6. Steady State Kinetics of Mannitol Phosphorylation Catalyzed by Enzyme IImtl of the Escherichia coli Phosphoenolpyruvate-dependent Phosphotransferase System

    NARCIS (Netherlands)

    Lolkema, Juke S.; Hoeve-Duurkens, Ria H. ten; Robillard, George T.

    1993-01-01

    The kinetics of mannitol phosphorylation catalyzed by enzyme IImtl of the bacterial P-enolpyruvate-dependent phosphotransferase system are described for three different physical conditions of the enzyme, (i) embedded in the membrane of inside-out (ISO) oriented vesicles, (ii) solubilized and assayed

  7. Phase Behaviour, Thermodynamics and Kinetics of Clathrate Hydrate Systems of Carbon Dioxide in Presence of Tetrahydrofuran and Electrolytes

    NARCIS (Netherlands)

    Mohamad Sabil, K. Bin

    2009-01-01

    In view of the possibilities for new development of carbon dioxide hydrate processes, this study focused on experimental measurements to obtain fundamental insight into the phase behaviour and the kinetic of formation of carbon dioxide hydrate forming systems. These data are essential for the develo

  8. Glass formability in medium-sized molecular systems/pharmaceuticals. I. Thermodynamics vs. kinetics.

    Science.gov (United States)

    Tu, Wenkang; Li, Xiangqian; Chen, Zeming; Liu, Ying Dan; Labardi, Massimiliano; Capaccioli, Simone; Paluch, M; Wang, Li-Min

    2016-05-07

    Scrutinizing critical thermodynamic and kinetic factors for glass formation and the glass stability of materials would benefit the screening of the glass formers for the industry of glassy materials. The present work aims at elucidating the factors that contribute to the glass formation by investigating medium-sized molecules of pharmaceuticals. Glass transition related thermodynamics and kinetics are performed on the pharmaceuticals using calorimetric, dielectric, and viscosity measurements. The characteristic thermodynamic and kinetic parameters of glass transition are found to reproduce the relations established for small-molecule glass formers. The systematic comparison of the thermodynamic and kinetic contributions to glass formation reveals that the melting-point viscosity is the crucial quantity for the glass formation. Of more interest is the finding of a rough correlation between the melting-point viscosity and the entropy of fusion normalized by the number of beads of the pharmaceuticals, suggesting the thermodynamics can partly manifest its contribution to glass formation via kinetics.

  9. The Relationship Between the Color Characteristics of the RGB Colorimetric System and the Physicochemical Properties of Petroleums and high Boiling Hydrocarbon Distillates

    Science.gov (United States)

    Dolomatov, M. Yu.; Yarmuhametova, G. U.

    2016-09-01

    An interrelation was established between physicochemical properties of oils and high boiling hydrocarbon distillates and their solutions' color characteristics defi ned in the RGB colorimetric system using a standard radiation source CIE D65. It was shown that by using color characteristics of solutions of the specifi ed objects, it was possible to determine their relative density, molecular mass, activation energy of viscous fl ow, and the coking value. Research results were confi rmed by statistical data processing using the methods of multivariate regression and correlation analysis.

  10. Kinetic Monte Carlo and cellular particle dynamics simulations of multicellular systems

    Science.gov (United States)

    Flenner, Elijah; Janosi, Lorant; Barz, Bogdan; Neagu, Adrian; Forgacs, Gabor; Kosztin, Ioan

    2012-03-01

    Computer modeling of multicellular systems has been a valuable tool for interpreting and guiding in vitro experiments relevant to embryonic morphogenesis, tumor growth, angiogenesis and, lately, structure formation following the printing of cell aggregates as bioink particles. Here we formulate two computer simulation methods: (1) a kinetic Monte Carlo (KMC) and (2) a cellular particle dynamics (CPD) method, which are capable of describing and predicting the shape evolution in time of three-dimensional multicellular systems during their biomechanical relaxation. Our work is motivated by the need of developing quantitative methods for optimizing postprinting structure formation in bioprinting-assisted tissue engineering. The KMC and CPD model parameters are determined and calibrated by using an original computational-theoretical-experimental framework applied to the fusion of two spherical cell aggregates. The two methods are used to predict the (1) formation of a toroidal structure through fusion of spherical aggregates and (2) cell sorting within an aggregate formed by two types of cells with different adhesivities.

  11. The kinetic and available potential energy budget of a winter extratropical cyclone system

    Science.gov (United States)

    Smith, P. J.; Dare, P. M.

    1986-01-01

    The energy budget of an extratropical cyclone system which traversed North America and intensified through the period January 9-11, 1975 is presented. The objectives of the study are: (1) to document the complete energy budget of a significant winter cyclone event, and (2) to comment on the significance of latent heat release (LHR) in the cyclone's evolution. Results reveal an overall increase in both kinetic (K) and available potential energy (A). K increases are accounted for by boundary flux convergence of K, while A increases are due to generation by LHR and K to A conversion. In addition, the general A increase is accompanied by a 24 h oscillation that is explained largely by the flux quantity in the A budget equation and is correlated with a similar fluctuation in the K to A conversion. LHR does not appear to be critical in the development of this cyclone system. Rather, LHR acts to increase the intensity of the event. It is hypothesized that the direct influence that LHR had on the deepening cyclone's reduced mass was augmented by an indirect influence, in which pre-existing dry dynamical forcing was enhanced by diabatic heating, thus leading to accelerated cyclone development at a later time.

  12. Studies on cure kinetics and rheological properties of difunctional epoxy/polysulfone blend system

    Energy Technology Data Exchange (ETDEWEB)

    Park, S.J.; Kim, H.C.; Lee, J.R. [Korean Research Institue of Chemical Technology, Taejeon (Korea)

    2001-03-01

    In this work, the cure kinetics and rheological properties of difunctional epoxy (diglycidylether of bisphenol A, DGEBA)/polysulfone (PSF) blends were investigated using differential scanning calorimeter and rheometer. From the DSC results of the blends, the temperature of the exothermic peak and cure activation energy (E{sub a}) using a half-width method were increased with increasing the PSF content to neat epoxy resin up to 30 wt%. However, a marginal decrease in the blend system was shown in E{sub a}. The conversion ({alpha}) and conversion rate (da/dt) were decreased as the content of PSF increases. Rheological properties of the blend system were investigated under isothermal condition using a rheometer. Cross-linking activation energy (E{sub c}) was determined from the Arrhenius equation based on gel time and curing temperature. As a result, the E-c showed a similar behavior with E{sub a}, which could be resulted from high viscosity of PSF and the phase separation between DGEBA and PSF. (author). 26 refs., 10 figs.

  13. Research on the photochemical kinetics process of gold nanoparticle-doped photopolymer system using Raman spectroscopy

    Science.gov (United States)

    Li, Ruoping; Yang, Jingliang; Li, Yanmeng; Han, Junhe; Huang, Mingju

    2016-10-01

    A photopolymer system doped with gold nanoparticles (Au NPs) was studied using Surface Enhanced Raman Scattering (SERS) technique in this work. In the system, polyvinyl alcohol is a binder, acrylamide and methylene-bisacrylamide are two monomers, methylene blue (MB) is a photosensitizer and triethanolamine is an initiator. Two types of Au NPs-- bare Au NPs with 13nm and 25nm diameter, and their corresponding SiO2 shell-isolated Au (Au@SiO2) NPs with 2nm shell thickness, were prepared and doped into the photopolymer for reducing the shrinkage of holograms. The shield of SiO2 shell avoids the dark reaction originating from electron transfer between Au NPs and MB molecules. More importantly, under 633nm laser excitation, the resonance Raman scattering of MB can be triggered, and the Raman signal of MB can be enhanced greatly due to the local enhanced electromagnetic field by Au@SiO2 NPs. Both of them made the in-situ Raman detection of the photopolymer more feasible. The experimental results not only show the excitation process of MB but also display the polymerization process of the photopolymer. In addition, the excitation rate of MB and the polymerization rate of monomers can also be obtained using their time Raman spectra. This provides an experimental tool for detecting the photochemical kinetics process of the photopolymer.

  14. On the mean kinetic energy of the proton in strong hydrogen bonded systems

    Energy Technology Data Exchange (ETDEWEB)

    Finkelstein, Y. [Nuclear Research Center–Negev, Beer-Sheva 84190 (Israel); Moreh, R. [Physics Department, Ben-Gurion University of the Negev, Beer-Sheva 84105 (Israel); Shang, S. L.; Wang, Y.; Liu, Z. K. [Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802 (United States); Shchur, Ya. [Institute for Condensed Matter Physics, 1 Svientsitskii str., L’viv 79011 (Ukraine)

    2016-02-07

    The mean atomic kinetic energies of the proton, Ke(H), and of the deuteron, Ke(D), were calculated in moderate and strongly hydrogen bonded (HB) systems, such as the ferro-electric crystals of the KDP type (XH{sub 2}PO{sub 4}, X = K, Cs, Rb, Tl), the DKDP (XD{sub 2}PO{sub 4}, X = K, Cs, Rb) type, and the X{sub 3}H(SO{sub 4}){sub 2} superprotonic conductors (X = K, Rb). All calculations utilized the simulated partial phonon density of states, deduced from density functional theory based first-principle calculations and from empirical lattice dynamics simulations in which the Coulomb, short range, covalent, and van der Waals interactions were accounted for. The presently calculated Ke(H) values for the two systems were found to be in excellent agreement with published values obtained by deep inelastic neutron scattering measurements carried out using the VESUVIO instrument of the Rutherford Laboratory, UK. The Ke(H) values of the M{sub 3}H(SO{sub 4}){sub 2} compounds, in which the hydrogen bonds are centro-symmetric, are much lower than those of the KDP type crystals, in direct consistency with the oxygen-oxygen distance R{sub OO}, being a measure of the HB strength.

  15. Kinetics of color development in glucose/Amino Acid model systems at different temperatures

    Directory of Open Access Journals (Sweden)

    Ana Paola Echavarría

    2016-01-01

    Full Text Available This study investigated the influence of temperature on the color development of melanoidins formed from a single combination of glucose with amino acid. The selected amino acid, commonly found in apple juice and highly reactive in the Maillard reaction, were asparagine (Asn, aspartic acid (Asp and glutamic acid (Glu. For this, the color development was evaluated by measuring browning at 420 nm and color measurements by spectrophotometry and colorimetry methods. The effect of temperature on the color intensity, the absorption of melanoidins were also measured at different wavelengths (280, 325, 405. The value of melanoidins formed from all model systems was located on a dominant wavelength of 325 nm, the ultra violet zone of the diagram. A first-order kinetic model was applied to L* and the evolution of color difference ΔE*. In addition, a*, b* values, significantly differences were found in the glucose/aspartic acid model system in the brown-red zone. Therefore, the color development of the melanoidins was influenced by the type of amino acid and temperature, and it is thought that the a* and b* values can be used to explain the differences among the amino acid in the color development of melanoidins.

  16. KINETICS OF POLYMERIZATION OF ACRYLONITRILE INITIATED BY VANADIUM(V) - THIOUREA REDOX SYSTEM

    Institute of Scientific and Technical Information of China (English)

    WU Jinyuan; YANG Chaoxiong; WU Yuxian

    1990-01-01

    The kinetics of polymerization of acrylonitrile (AN) initiated by quinquevalent vanadium (V5+ )-thiourea (TU) redox system has been investigated in aqueous nitric acid in the temperature range from 30 to 50 ℃ . The polymerization rate (Rp) can be expressed as follows:Rp= 2.80×105e- 14,200/RT[AN] 2,2[V5+] 0~1/3[TU] 0~4/3[HNO3] 0.2. In the copolymerization of acrylonitrile with methyl acrylate (MA), the reactivity ratios were found to be 1.0 and 1.1, respectively. The experimental observations suggest that the initiating species is probably a complex consisting of a central ion of Lewis acid-VO+2 and the ligands of Lewis bases-acrylonitrile, thiourea, and nitrate anions, while the initiating system in lower concentration, the polymerization of acrylonitrile does not occur if the thiourea is acidified prior to its reaction with quinquevalent vanadium. This indicates that the primary radicals (or the monomeric radicals in the present article) are produced by associated thiourea rather than isothiourea.

  17. The kinetic and available potential energy budget of a winter extratropical cyclone system

    Science.gov (United States)

    Smith, P. J.; Dare, P. M.

    1986-01-01

    The energy budget of an extratropical cyclone system which traversed North America and intensified through the period January 9-11, 1975 is presented. The objectives of the study are: (1) to document the complete energy budget of a significant winter cyclone event, and (2) to comment on the significance of latent heat release (LHR) in the cyclone's evolution. Results reveal an overall increase in both kinetic (K) and available potential energy (A). K increases are accounted for by boundary flux convergence of K, while A increases are due to generation by LHR and K to A conversion. In addition, the general A increase is accompanied by a 24 h oscillation that is explained largely by the flux quantity in the A budget equation and is correlated with a similar fluctuation in the K to A conversion. LHR does not appear to be critical in the development of this cyclone system. Rather, LHR acts to increase the intensity of the event. It is hypothesized that the direct influence that LHR had on the deepening cyclone's reduced mass was augmented by an indirect influence, in which pre-existing dry dynamical forcing was enhanced by diabatic heating, thus leading to accelerated cyclone development at a later time.

  18. Modeling Diffusion Interaction in the bi-Phase Systems with Using Different Types of the Effective Kinetic Coefficients

    Directory of Open Access Journals (Sweden)

    L.I. Gladka

    2012-10-01

    Full Text Available The analysis of basic and combined models for calculation of effective kinetic coefficients required to describe diffusion processes in two-phase heterogeneous environments is conducted. For a transition zone that grows between two interacting diffusion phases was built a new model of effective medium. In this model the effective kinetic coefficient depends on the kinetic coefficients in each of the phases, volumetric particle phases and additional free parameter, which generally characterizes the type of structure of a bi-phase zone. It is shown that the combined model is constructed to describe the percolation behavior of effective medium. The phenomenological approach describes the formation and development of bi-phase zones in ternary systems which including streams through both phases and the analysis of the impact of the model on the resulting effective medium diffusion zone.

  19. Mathematical modelling on transport of petroleum hydrocarbons in saturated fractured rocks

    Indian Academy of Sciences (India)

    G Suresh Kumar

    2014-10-01

    The present paper addresses critical issues that describe the dissolution mass transfer of petroleum hydrocarbons in a saturated subsurface system. The field procedure associated with the estimation of Light Non-Aqueous Phase Liquid (LNAPL) thickness in site monitor wells is revisited. A brief theory has been included on the composition and transport of petroleum hydrocarbons following an onshore oil spill in order to demonstrate the level of complexity associated with the LNAPL dissolution mass transfer even in a classical porous medium. However, such studies in saturated fractured rocks are highly complex and limited, and hence, deserve a special attention as the fate and transport of the petroleum hydrocarbons are not uncommon in saturated fractured rocks. In this context, an improved mathematical model has been proposed that will better describe the dissolution kinetics of petroleum hydrocarbons in saturated fractured rocks at the scale of a single fracture using dual-porosity concept. The lumped mass transfer coefficient in a classical porous medium proposed depends on mean grain size, while the same parameter has been replaced by an equivalent average thickness of fracture aperture that better describes the LNAPL dissolution rate in a coupled fracture-matrix system. A set of nonlinear coupled partial differential equations is deduced for a coupled fracture-matrix system in analogy with the differential equations of a classical porous medium. The proposed mathematical model may work well for the fracture aperture thicknesses varying between 100 and 500 microns with a relatively low Reynolds Number and initial NAPL saturation.

  20. Microbial ureolysis in the seawater-catalysed urine phosphorus recovery system: Kinetic study and reactor verification.

    Science.gov (United States)

    Tang, Wen-Tao; Dai, Ji; Liu, Rulong; Chen, Guang-Hao

    2015-12-15

    Our previous study has confirmed the feasibility of using seawater as an economical precipitant for urine phosphorus (P) precipitation. However, we still understand very little about the ureolysis in the Seawater-based Urine Phosphorus Recovery (SUPR) system despite its being a crucial step for urine P recovery. In this study, batch experiments were conducted to investigate the kinetics of microbial ureolysis in the seawater-urine system. Indigenous bacteria from urine and seawater exhibited relatively low ureolytic activity, but they adapted quickly to the urine-seawater mixture during batch cultivation. During cultivation, both the abundance and specific ureolysis rate of the indigenous bacteria were greatly enhanced as confirmed by a biomass-dependent Michaelis-Menten model. The period for fully ureolysis was decreased from 180 h to 2.5 h after four cycles of cultivation. Based on the successful cultivation, a lab-scale SUPR reactor was set up to verify the fast ureolysis and efficient P recovery in the SUPR system. Nearly complete urine P removal was achieved in the reactor in 6 h without adding any chemicals. Terminal Restriction Fragment Length Polymorphism (TRFLP) analysis revealed that the predominant groups of bacteria in the SUPR reactor likely originated from seawater rather than urine. Moreover, batch tests confirmed the high ureolysis rates and high phosphorus removal efficiency induced by cultivated bacteria in the SUPR reactor under seawater-to-urine mixing ratios ranging from 1:1 to 9:1. This study has proved that the enrichment of indigenous bacteria in the SUPR system can lead to sufficient ureolytic activity for phosphate precipitation, thus providing an efficient and economical method for urine P recovery.

  1. Functional Analysis in Long-Term Operation of High Power UV-LEDs in Continuous Fluoro-Sensing Systems for Hydrocarbon Pollution.

    Science.gov (United States)

    Arques-Orobon, Francisco Jose; Nuñez, Neftali; Vazquez, Manuel; Gonzalez-Posadas, Vicente

    2016-02-26

    This work analyzes the long-term functionality of HP (High-power) UV-LEDs (Ultraviolet Light Emitting Diodes) as the exciting light source in non-contact, continuous 24/7 real-time fluoro-sensing pollutant identification in inland water. Fluorescence is an effective alternative in the detection and identification of hydrocarbons. The HP UV-LEDs are more advantageous than classical light sources (xenon and mercury lamps) and helps in the development of a low cost, non-contact, and compact system for continuous real-time fieldwork. This work analyzes the wavelength, output optical power, and the effects of viscosity, temperature of the water pollutants, and the functional consistency for long-term HP UV-LED working operation. To accomplish the latter, an analysis of the influence of two types 365 nm HP UV-LEDs degradation under two continuous real-system working mode conditions was done, by temperature Accelerated Life Tests (ALTs). These tests estimate the mean life under continuous working conditions of 6200 h and for cycled working conditions (30 s ON & 30 s OFF) of 66,000 h, over 7 years of 24/7 operating life of hydrocarbon pollution monitoring. In addition, the durability in the face of the internal and external parameter system variations is evaluated.

  2. Relationship between petroleum hydrocarbon and plankton in a mesocosm experiment

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A mesocosm experiment was carried out from May 26 to June 1, 1998 at the location of bon to the ecosystem, furthermore, to estimate the environmental capacity. In the experiment, it is found that the petroleum hydrocarbon can, in some degree, enhance the growth of diatom, but inhibit the growth of dinoflagellate. In general, the petroleum hydrocarbon can inhibit the growth of both phytoplankton and zooplankton, and can also inhibit the growth of total plankton (including phytoplankton and zooplankton) as well. A kinetic model was presented to estimate the uptake/release rate constants of petroleum hydrocarbon by plankton, and thereafter, the uptake and release rate constants ( k1, k2),bioconcentration factor (BCF) as well as the petroleum hydrocarbon influenced uptake and release rate constants of nutrients by phytoplankton (kup, krel) were obtained. The results imply that the bioconcentration of petroleum hydrocarbon by plankton is fairly large and petroleum hydrocarbon caused no significant influence on the uptake of N- NO3, but significant influence on that of P- PO4. In addition,the application of kinetic model for the bioconcentration of volatile organic toxic compound by organism suggests that the uptake of petroleum hydrocarbon by plankton was an important process for the environmental capacity of petroleum hydrocarbon.

  3. A Review of Common Problems in Design and Installation of Water Spray Cooling and Low Expansion Foam System to Protect Storage Tanks Containing Hydrocarbons Against Fires

    Directory of Open Access Journals (Sweden)

    Iraj Alimohammadi

    2015-12-01

    Full Text Available Tank fires are rare but carry significant potential risk to life and property. For this reason fire protection of tanks is critical. Fixed Low expansion foam and water spray cooling systems are one of the most effective and economical ways to reduce damages to a tank from fire. Such systems are currently installed in many companies but are not effective enough and require involvement of firefighters which in turn threaten their lives. This paper studies in a systematic way the problems of foam and cooling systems currently installed in a few domestic companies which operate storage tanks with focus on floating and fixed roof atmospheric tanks containing hydrocarbons and offers possible solutions for more efficient installation, design and operation of such systems.

  4. A Review of Common Problems in Design and Installation of Water Spray Cooling and Low Expansion Foam System to Protect Storage Tanks Containing Hydrocarbons Against Fires

    Directory of Open Access Journals (Sweden)

    I. Alimohammadi

    2015-11-01

    Full Text Available Tank fires are rare but carry significant potential risk to life and property. For this reason fire protection of tanks is critical. Fixed Low expansion foam and water spray cooling systems are one of the most effective and economical ways to reduce damages to a tank from fire. Such systems are currently installed in many companies but are not effective enough and require involvement of firefighters which in turn threaten their lives. This paper studies in a systematic way the problems of foam and cooling systems currently installed in a few domestic companies which operate storage tanks with focus on floating and fixed roof atmospheric tanks containing hydrocarbons and offers possible solutions for more efficient installation, design and operation of such systems.

  5. Exact quantum mechanical vibration-rotation kinetic energy operator of four-particle system in various coordinates

    Institute of Scientific and Technical Information of China (English)

    陈光巨; 刘若庄

    1996-01-01

    The vibration-rotational kinetic energy operators of four-particle system in various coordinates are derived using a new and simple angular momentum method. The operators are respectively suitable for studying the systems described by scattering coordinate, valence coordinate, Radau coordinate, Radau/Jacobi and Jacobi/valence hybrid coordinates and so on. Certain properties of these operators and their possible applications are discussed.

  6. Kinetics of Combustion Synthesis in Ti-C-3Ni-Al System

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The Kinetics and mechanisms of the combustion reaction in the Ti-C-3Ni-Al system were studied. Samples were prepared by igniting compacts of elemental Ti, C, Ni and Al powders with a heating tungsten coil under an inert argon atmosphere. The activation energies of Ti+C+50wt%(3Ni+Al)→TiC+50%Ni3Al and Ti+C+80wt%(3Ni+Al) →TiC+80%Ni3Al exothermic reactions were determined by measuring the combustion wave velocity and the combustion temperature, which are 129kJ.mol-1 and 79kJ*mol-1, respectively. The mechanism of formation of products for Ti-C-3Ni-Al system was found:metal phases (Ti-3Ni-Al) are melted in combustion process,and carbon dissolves into the liquid metal and TiC is subsequently precipitated out of solution, and Ni3Al is crystallized during the cooling process. The mechanism is fairly similar with that of Ti+C→TiC and Ti+C+Ni→TiC+Ni. There are two reactions (Ti+C→TiC, 3Ni+Al→Ni3Al) in the Ti+C+3Ni+Al system, and the wave velocity is mainly controlled by the velocity of Ti + C→TiC, but the velosity of 3Ni+Al→Ni3Al may play a significant role when Ni3Al contents are higher than 70wt%.

  7. Kinetics of garnet formation in In{sup 3+}-substituted systems

    Energy Technology Data Exchange (ETDEWEB)

    Sztaniszlav, Anna E-mail: sztanisz@tki.hu; Farkas-Jahnke, M.; Balla, M

    2000-06-02

    Kinetics of solid-state reactions were investigated in Fe{sub 2}O{sub 3}-Y{sub 2}O{sub 3}-In{sub 2}O{sub 3} system from 700 to 1400 deg. C by X-ray and by DTG/M/ methods. Mutual diffusion of iron and indium ions into each others oxide lattices was the first interaction, resulting in a gradual expansion or contraction of the two oxide lattices, respectively. On increasing the temperature the Y{sub 2}O{sub 3} reacted with the indium-containing Fe{sub 2}O{sub 3} and formed garnet through orthoferrite intermediates with a continuous incorporation of the indium below 1200 deg. C. Significant differences appeared in the feature of the solid-state reactions above 1200 deg. C depending on the stoichiometry because of the stabilizing effect of the iron ion diffusion in the In{sub 2}O{sub 3} lattice.

  8. Curing kinetics and morphology of a nanovesicular epoxy/stearyl-block-poly(ethylene oxide) surfactant system.

    Science.gov (United States)

    Bogaerts, K; Lavrenova, A; Spoelstra, A B; Boyard, N; Goderis, B

    2015-08-21

    Brittle epoxy based thermosets can be made tougher by introducing structural inhomogeneities at the micro- or nanoscale. In that respect, nano vesicles and worm-like micelles from self-assembling blockcopolymers have been shown to be very effective. This paper describes the curing kinetics and morphology of an epoxy composed of diglycidyl ether of bisphenol A (DGEBA) and 4,4'-methylenedianiline (MDA), modified by 20% of the surfactant stearyl-block-poly(ethylene oxide). Time resolved, synchrotron small-angle X-ray scattering demonstrates that at any time during the epoxy curing process, the surfactant predominantly adopts a bilayer vesicular nano-morphology. Transmission electron microscopy on fully cured systems reveals the coexistence of spherical and worm-like micelles. Differential scanning calorimetry experiments prove that the presence of surfactant reduces the epoxy curing rate but that ultimately full curing is accomplished. The material glass transition temperature falls below that of the pure resin due to plasticization. It is suggested that favorable secondary interactions between the PEO segments and the epoxy resin are responsible for the observed phenomena.

  9. Kinetics experiments and bench-scale system: Background, design, and preliminary experiments

    Energy Technology Data Exchange (ETDEWEB)

    Rofer, C.K.

    1987-10-01

    The project, Supercritical Water Oxidation of Hazardous Chemical Waste, is a Hazardous Waste Remedial Actions Program (HAZWRAP) Research and Development task being carried out by the Los Alamos National Laboratory. Its objective is to obtain information for use in understanding the basic technology and for scaling up and applying oxidation in supercritical water as a viable process for treating a variety of DOE-DP waste streams. This report gives the background and rationale for kinetics experiments on oxidation in supercritical water being carried out as a part of this HAZWRAP Research and Development task. It discusses supercritical fluid properties and their relevance to applying this process to the destruction of hazardous wastes. An overview is given of the small emerging industry based on applications of supercritical water oxidation. Factors that could lead to additional applications are listed. Modeling studies are described as a basis for the experimental design. The report describes plug flow reactor and batch reactor systems, and presents preliminary results. 28 refs., 4 figs., 5 tabs.

  10. Particle size dependent isothermal crystallization kinetics in a Se–Te glassy system

    Energy Technology Data Exchange (ETDEWEB)

    Svoboda, Roman, E-mail: roman.svoboda@upce.cz; Málek, Jiří

    2015-06-20

    Highlights: • Influence of particle size on isothermal crystallization of Se–Te glasses was studied by DSC. • Nature of the crystallization complexity was revealed by deconvolution procedure. • Overlapping competing surface and bulk nucleation-growth mechanisms were identified. • Presence of the A and B types of spherulitic crystallites was confirmed by DSC. • Increasing tellurium content leads to an increase of the apparent activation energy. - Abstract: Differential scanning calorimetry (DSC) was used to study the crystallization behaviour in a selenium–tellurium (Se–Te) glassy system under isothermal conditions. The particle-size-dependent isothermal crystallization kinetics were described in terms of the Johnson–Mehl–Avrami (JMA) nucleation-growth model. The complexity of the crystallization process was found to be represented by overlapping competing surface and bulk nucleation-growth mechanisms. Based on the deconvolution in terms of the JMA model, the particular crystal growth processes were identified, and the interpretation of their physical origins was performed. Presence of the A and B types of spherulitic crystallites was confirmed; the temperature range of the transition in-between these two spherulitic forms was determined to be similar as for pure selenium. Increasing tellurium content was found to cause an increase of the apparent activation energy of the overall crystallization process as well as a gradual increase of the dominance of the CNT (classical nucleation theory)-based volume-located crystal growth over the surface crystallization, which originates from mechanically induced heterogeneities.

  11. Application of kinetic Monte Carlo method to equilibrium systems: vapour-liquid equilibria.

    Science.gov (United States)

    Ustinov, E A; Do, D D

    2012-01-15

    Kinetic Monte Carlo (kMC) simulations were carried out to describe the vapour-liquid equilibria of argon at various temperatures. This paper aims to demonstrate the potential of the kMC technique in the analysis of equilibrium systems and its advantages over the traditional Monte Carlo method, which is based on the Metropolis algorithm. The key feature of the kMC is the absence of discarded trial moves of molecules, which ensures larger number of configurations that are collected for time averaging. Consequently, the kMC technique results in significantly fewer errors for the same number of Monte Carlo steps, especially when the fluid is rarefied. An additional advantage of the kMC is that the relative displacement probability of molecules is significantly larger in rarefied regions, which results in a more efficient sampling. This provides a more reliable determination of the vapour phase pressure and density in case of non-uniform density distributions, such as the vapour-liquid interface or a fluid adsorbed on an open surface. We performed kMC simulations in a canonical ensemble, with a liquid slab in the middle of the simulation box to model two vapour-liquid interfaces. A number of thermodynamic properties such as the pressure, density, heat of evaporation and the surface tension were reliably determined as time averages. Copyright © 2011 Elsevier Inc. All rights reserved.

  12. Modeling of convective drying kinetics of Pistachio kernels in a fixed bed drying system

    Directory of Open Access Journals (Sweden)

    Balbay Asım

    2013-01-01

    Full Text Available Drying kinetics of Pistachio kernels (PKs with initial moisture content of 32.4% (w.b was investigated as a function of drying conditions in a fixed bed drying system. The drying experiments were carried out at different temperatures of drying air (40, 60 and 80°C and air velocities (0.05, 0.075 and 0.1 m/s. Several experiments were performed in terms of mass of PKs (15g and 30g using a constant air velocity of 0.075 m/s. The fit quality of models was evaluated using the determination coefficient (R2, sum square error (SSE and root mean square error (RMSE. Among the selected models, the Midilli et al model was found to be the best models for describing the drying behavior of PKs. The activation energies were calculated as 29.2 kJ/mol and effective diffusivity values were calculated between 1.38 and 4.94x10-10 m2/s depending on air temperatures.

  13. Prostaglandin H synthase kinetics in the two-phase aqueous-micellar system.

    Science.gov (United States)

    Ponomareva, Olga A; Trushkin, Nikita A; Filimonov, Ivan S; Krivoshey, Alexandr V; Barkhatov, Vladimir I; Mitrofanov, Sergey I; Vrzheshch, Petr V

    2016-09-01

    Reaction mixture for PGHS (prostaglandin-H-synthase) is a two-phase system including micellar hydrophobic phase and hydrophilic aqueous phase. Reagents added to the mixture are distributed between phases, thus concentrations of reagents dissolved in phases can differ significantly from their overall contents. Using dynamic light scattering we found that the hydrophobic phase produced by tween-20 consists of micelles, which radius (4-5nm) does not depend on either tween-20 overall content (0.1%-1% v/v) or arachidonic acid (AA) addition (10-1000μM) or PGHS addition (1μM). Tween-20 overall content changing from 0.1% to 2% v/v dramatically affected COX kinetic, but accounting AA distribution between phases allowed us to estimate "true" parameters, independent of the tween-20 overall content and the concentration of another substrate: KM(Ox) equals 9.8μM O2 in the aqueous phase or 0.0074bar in the gaseous phase, KM(AA) equals 5400μM AA in the phase of tween-20 micelles and 5400/PμM AA in the aqueous phase (P is the distribution ratio for the AA between the aqueous phase and the hydrophobic phase (P≫1000)). This approach allowed to evaluate PS, the distribution ratio for the AA between the hydrophobic phase and the PGHS active center (PS ~310). This coefficient indicates the AA selectivity toward the cyclooxygenase active center.

  14. Thermodynamic and chemical kinetic analysis of a 5 kw, compact steam reformer - PEMFC system

    Energy Technology Data Exchange (ETDEWEB)

    Acevedo, Luis Evelio Garcia; Oliveira, Amir Antonio Martins [Universidade Federal de Santa Catarina (UFSC), Florianopolis, SC (Brazil). Dept. de Engenharia Mecanica], e-mail: evelio@labcet.ufsc.br, e-mail: amirol@emc.ufsc.br

    2006-07-01

    Here we present a thermodynamic and chemical kinetic analysis of the methane steam reforming for production of 5 kw of electrical power in a PEM fuel cell. The equilibrium analysis is based on the method of element potentials to find the state of minimum Gibbs free energy for the system and provides the equilibrium concentration of the reforming products. The objective of this analysis is to obtain the range of reforming temperature, pressure and steam-methane molar ratio that results in maximum hydrogen production subjected to low carbon monoxide production and negligible coke formation. The thermal analysis provides the heat transfer rates associated with the individual processes of steam production, gas-phase superheating and reforming necessary to produce 5 kw of electrical power in a PEM fuel cell and allows for the calculation of thermal efficiencies. Then, the chemical reaction pathways for hydrogen production in steam reforming are discussed and the available chemical, adsorption and equilibrium constants are analyzed in terms of thermodynamic consistency. This analysis provides the framework for the reactor sizing and for establishing the adequate operation conditions. (author)

  15. Oxygen uptake kinetics and energy system's contribution around maximal lactate steady state swimming intensity.

    Science.gov (United States)

    Pelarigo, Jailton Gregório; Machado, Leandro; Fernandes, Ricardo Jorge; Greco, Camila Coelho; Vilas-Boas, João Paulo

    2017-01-01

    The purpose of this study was to examine the oxygen uptake ([Formula: see text]) kinetics and the energy systems' contribution at 97.5, 100 and 102.5% of the maximal lactate steady state (MLSS) swimming intensity. Ten elite female swimmers performed three-to-five 30 min submaximal constant swimming bouts at imposed paces for the determination of the swimming velocity (v) at 100%MLSS based on a 7 x 200 m intermittent incremental protocol until voluntary exhaustion to find the v associated at the individual anaerobic threshold. [Formula: see text] kinetics (cardiodynamic, primary and slow component phases) and the aerobic and anaerobic energy contributions were assessed during the continuous exercises, which the former was studied for the beginning and second phase of exercise. Subjects showed similar time delay (TD) (mean = 11.5-14.3 s) and time constant (τp) (mean = 13.8-16.3 s) as a function of v, but reduced amplitude of the primary component for 97.5% (35.7 ± 7.3 mL.kg.min-1) compared to 100 and 102.5%MLSS (41.0 ± 7.0 and 41.3 ± 5.4 mL.kg.min-1, respectively), and τp decreased (mean = 9.6-10.8 s) during the second phase of exercise. Despite the slow component did not occur for all swimmers at all swim intensities, when observed it tended to increase as a function of v. Moreover, the total energy contribution was almost exclusively aerobic (98-99%) at 97.5, 100 and 102.5%MLSS. We suggest that well-trained endurance swimmers with a fast TD and τp values may be able to adjust faster the physiological requirements to minimize the amplitude of the slow component appearance, parameter associated with the fatigue delay and increase in exhaustion time during performance, however, these fast adjustments were not able to control the progressive fatigue occurred slightly above MLSS, and most of swimmers reached exhaustion before 30min swam.

  16. Leaching kinetics of low grade zinc oxide ore in NH3-NH4Cl-H2O system

    Institute of Scientific and Technical Information of China (English)

    WANG Rui-xiang; TANG Mo-tang; YANG Sheng-hai; ZHAGN Wen-hai; TANG Chao-bo; HE Jing; YANG Jian-guang

    2008-01-01

    The leaching kinetics of low grade zinc oxide ore in NH3-NH4Cl-H2O system was studied. The effects of ore particle size,reaction temperature and the sum concentration of ammonium ion and ammonia on the leaching efficiency of zinc were examined.The leaching kinetics of low-grade zinc oxide ore in NH3-NH4Cl-H2O system follows the kinetic law of shrinking-core model. The results show that diffusion through the inert particle pores is the leaching kinetics rate controlling step. The calculated apparent activation energy of the process is about 7.057kJ/mol. The leaching efficiency of zinc is 92.1% under the conditions of ore particle size of 69μm, holding at 80℃ for 60min, sum ammonia concentration of 7.5mol/L, the molar ratio of ammonium to ammonia being 2:1, and the ratio (g/mL) of solid to liquid being 1:10.

  17. Correlation of Critical Loci for Water-Hydrocarbon Binary Systems by EOS Based on the Multi-Fluid Nonrandom Lattice Theory

    Institute of Scientific and Technical Information of China (English)

    Hun; Yong; SHIN; Hwayong; KIM; 等

    2002-01-01

    Quantitative representation of complicated behavior of fluid mixtures in the critical region by any of equation-of-state theories remains as a difficults thermodynamic topics to date.In the present work,a computational efforts were made for representing various types of critical loci of binary water with hydrocarbon systems showing Type Ⅱ and Type Ⅲ phase behavior by an elementary equation of state[called multi-fluid nonrandom lattice fluid EOS(MF-NLF EOS)]based on the lattice statistical mechanical theory.The model EOS requires two molecular parameters which representing molecular size and interaction energy for a pure component and single adjustable interaction energy parameter for binary mixtures.Critical temperature and pressure data were used to obtain molecular size parameter and vapor pressure data were used to obtain interaction energy parameter.The MF-NLF EOS model adapted in the present study correlated quantitatively well the critical loci of various binary water with hydrocarbon systems.

  18. Coupling mechanism of mineralization and hydrocarbon-forming in hydrothermal convection system: An example from Longtoushan Sn-polymetal deposit, Dachang

    Institute of Scientific and Technical Information of China (English)

    YANG Bin; PENG Sheng-lin; YANG Mu; ZHANG Qi-zuan

    2005-01-01

    Longtoushan Sn-polymetal deposit is a large-scale deposit of high-tenor. The ore-bodies occur in reef limestone of middle Devonian. There is much anthraxolite in reef limestone and ore-bodies. The anthraxolite is the postmature result of oil-gas' thermal metamorphism. The close relationship of anthraxolite and Sn-polymetal deposit reveals the space-time relation between oil-gas evolution and Sn-polymetal mineralization. Sulfur isotope of Longtoushan deposit is close to oil's sulfur in Devonian, which indicates obvious relationship between the sulfur's source of deposit and oil-gas' activity. The forming of Longtoushan deposit relates to exhalative-sedimentary mineralization in Devonian. Because of the favorable hydrocarbon-forming condition of Longtoushan reef and surrounding basin facies' black shale and peat, coupling of ore-formation and hydrocarbon-forming occurs in seabed's hydrothermal convection. The distributing of ore-forming elements indicates the presence of hydrothermal convection system. The thermal fluid containing organic matters conduces to Sn-polymetal elements' activation and transfer, and provides catalyzing condition to the transforming from SO42- to S2-. The erosion action of brine containing organic acid to reef limestone induces the growing of crannies and karst's caverns, which provides advantageous space to Sn-polymetal mineralization. The heat source of mineralization provides thermocatalysis condition to hydrocarbon-forming. When the circulatory fluid containing oil-gas enters the high-temperature region(>150 ℃ ), the oil-gas is decomposed and anthraxolite comes into being.

  19. Curing kinetics, mechanism and chemorheological behavior of methanol etherified amino/novolac epoxy systems

    OpenAIRE

    S. F. Zhao; G.P. Zhang; Sun, R; C.P. Wong

    2014-01-01

    The curing kinetics and mechanism of epoxy novolac resin (DEN) and modified epoxy novolac resin (MDEN) with methanol etherified amino resin were studied by means of differential scanning calorimetry (DSC), Fourier transforminfrared (FT-IR) spectroscopy and chemorheological analysis. Their kinetics parameters and models of the curing were examined utilizing isoconversional methods, Flynn-Wall-Ozawa and Friedman methods. For the DEN mixture, its average activation energy (Ea) was 71.05 kJ/mol a...

  20. Fluctuation relations between hierarchical kinetically equivalent networks with Arrhenius-type transitions and their roles in systems and structural biology

    Science.gov (United States)

    Deng, De-Ming; Lu, Yi-Ta; Chang, Cheng-Hung

    2017-06-01

    The legality of using simple kinetic schemes to determine the stochastic properties of a complex system depends on whether the fluctuations generated from hierarchical equivalent schemes are consistent with one another. To analyze this consistency, we perform lumping processes on the stochastic differential equations and the generalized fluctuation-dissipation theorem and apply them to networks with the frequently encountered Arrhenius-type transition rates. The explicit Langevin force derived from those networks enables us to calculate the state fluctuations caused by the intrinsic and extrinsic noises on the free energy surface and deduce their relations between kinetically equivalent networks. In addition to its applicability to wide classes of network related systems, such as those in structural and systems biology, the result sheds light on the fluctuation relations for general physical variables in Keizer's canonical theory.

  1. Determination of the kinetic rate constant of cyclodextrin supramolecular systems by high performance affinity chromatography.

    Science.gov (United States)

    Li, Haiyan; Ge, Jingwen; Guo, Tao; Yang, Shuo; He, Zhonggui; York, Peter; Sun, Lixin; Xu, Xu; Zhang, Jiwen

    2013-08-30

    It is challenging and extremely difficult to measure the kinetics of supramolecular systems with extensive, weak binding (Kahigh performance affinity chromatography (HPAC) was established to determine the dissociation rate constant of cyclodextrin supramolecular systems. The interactions of β-cyclodextrin with acetaminophen and sertraline were used to exemplify the method. The retention times, variances and the plate heights of the peaks for acetaminophen or sertraline, conventional non-retained substance (H2O) on the β-cyclodextrin bonded column and a control column were determined at four flow rates under linear elution conditions. Then, plate heights for the theoretical non-retained substance were estimated by the modified HPAC method, in consideration of the diffusion and stagnant mobile phase mass transfer. As a result, apparent dissociation rate constants of 1.82 (±0.01)s(-1) and 3.55 (±0.37)s(-1) were estimated for acetaminophen and sertraline respectively at pH 6.8 and 25°C with multiple flow rates. Following subtraction of the non-specific binding with the support, dissociation rate constants were estimated as 1.78 (±0.00) and 1.91 (±0.02)s(-1) for acetaminophen and sertraline, respectively. These results for acetaminophen and sertraline were in good agreement with the magnitude of the rate constants for other drugs determined by capillary electrophoresis reported in the literature and the peak fitting method we performed. The method described in this work is thought to be suitable for other supramolecules, with relatively weak, fast and extensive interactions.

  2. Kinetic approach and estimation of the parameters of cellular interaction between the immunity system and a tumor.

    Science.gov (United States)

    Kuznetsov, V A; Zhivoglyadov, V P; Stepanova, L A

    1993-01-01

    A method is suggested to estimate multi component dynamic systems, which permits, with the help of the computer-calculated kinetic curves, to obtain information about the possible mechanisms of the system component interaction. The method is based on the structural and parametrical identification of mathematical models presented in the form of a system of nonlinear differential equations, using a multi-criterial approach. Using experimental data of studies on growth kinetics and regression of multicellular tumor EMT6 line spheroids in the mouse allogenic system and the immune system cell accumulation in spheroids a mathematical model has been developed of the cellular interaction process in a spheroid. It has been stated that the rate of macrophage and neutrophil accumulation in a spheroid depends on the amount of tumor cells and is determined by the hyperbolic law (as analogous to the Michaelis-Menthen kinetics), while the accumulation of immune lymphocytes in a tumor is determined besides that by the three-cellular cooperation of lymphocytes, macrophages and tumor cells. According to the model, the inhibition of the process of neutrophil and lymphocyte (but not of macrophages) accumulation is realized through the auto-suppression mechanism. The numerical values of the process parameters, which characterise the rates of accumulation, cellular death in a tumor and of local cellular interactions intensity are obtained.

  3. Ignition of Isomers of Pentane: An Experimental and Kinetic Modeling Study

    Science.gov (United States)

    2000-08-04

    diesel engines [26,27], and ignition under homogeneous charge compres- sion ignition ( HCCI ) conditions [26,28]. Kinetic modeling shows that the isomers of...Introduction Hydrocarbon ignition is important in many prac- tical combustion systems, including internal com- bustion engines , detonations, pulse combustors...tem- peratures are similar to those in automotive engines during diesel ignition and end-gas autoignition in spark-ignition engines . The RCM provides

  4. Solid oxide fuel cell (SOFC) systems with integrated reforming or gasification of hydrocarbons; Solid Oxide Fuel Cell (SOFC)-Systeme mit integrierter Reformierung bzw. Vergasung von Kohlenwasserstoffen

    Energy Technology Data Exchange (ETDEWEB)

    Schlitzberger, Christian

    2012-07-01

    hydrocarbons as fuel are simulated. The simulation results serve as base for the final evaluation of the stack- and system-design concerning operation and feasibility and show the capability of the concept to meet the demands listed above as high electrical system-efficiencies up to 70% and nearly efficiency-neutral CO{sub 2}-separation. [German] In der Arbeit werden innovative Konzepte fuer baulich, thermisch und stofflich hochintegrierte oxidkeramische Brennstoffzellen (Solid Oxide Fuel Cell (SOFC))-Systeme mit optionaler CO{sub 2}-Abscheidung entwickelt und untersucht. Zunaechst erfolgt die Ausarbeitung von Moeglichkeiten zur Wirkungsgradsteigerung, wie die Verschaltung der Gaserzeugungseinheit mit der Brennstoffzelle nach dem Prinzip der chemischen Waermepumpe oder die serielle elektrische Verschaltung der Einzelzellen. Diese Optionen werden anschliessend bezueglich ihrer thermodynamischen Grenzen, wie maximal erzielbare Wirkungsgrade oder maximal moeglicher interner Abwaermenutzung, evaluiert. Darauf aufbauend erfolgt unter Beachtung des Stands der Technik eine methodische Konzeption und Konstruktion eines SOFC-Systems, bei dem Reformierungsreaktor, Brennstoffzelle sowie die thermische Gaskonditionierung in einem Stack-Modul vereint sind. Diese Grundeinheit kann den Anwendungs-, Betriebs-und Brennstoffanforderungen angepasst werden und stellt aufgrund des hohen baulichen Integrationsgrades sowie der nur geringen Anzahl an zusaetzlich benoetigten peripheren Komponenten ein sehr kompaktes System dar. Der zweite Teil der Arbeit beschreibt die mathematische Modeliierung der entsprechenden Systemkomponenten sowie die Modellimplementierung in das institutseigene, C++ basierte Kreislaufsimulationsprogramm ENBIPRO (Energie-Bilanz-Programm). Mittels der mathematischen Modelle werden SOFC-Systeme basierend auf dem entwickelten integrierten Stack-und System-Konzept fuer verschiedene Brennstoffe und Systemverschaltungen simuliert. Die Simulationsergebnisse dienen als Grundlage fuer

  5. Using supercritical fluids to refine hydrocarbons

    Science.gov (United States)

    Yarbro, Stephen Lee

    2015-06-09

    A system and method for reactively refining hydrocarbons, such as heavy oils with API gravities of less than 20 degrees and bitumen-like hydrocarbons with viscosities greater than 1000 cp at standard temperature and pressure, using a selected fluid at supercritical conditions. A reaction portion of the system and method delivers lightweight, volatile hydrocarbons to an associated contacting unit which operates in mixed subcritical/supercritical or supercritical modes. Using thermal diffusion, multiphase contact, or a momentum generating pressure gradient, the contacting unit separates the reaction products into portions that are viable for use or sale without further conventional refining and hydro-processing techniques.

  6. 石油烃胁迫下3种微藻的生长动力学研究%Growth kinetics of 3 species of microalgae treated with petro-leum hydrocarbon

    Institute of Scientific and Technical Information of China (English)

    袁萍; 吕振波; 周革非

    2014-01-01

    为探讨石油烃对海洋生物的毒性效应机制,并对海洋石油污染的预防和治理提供理论依据,本文研究了0#柴油石油烃对3种海洋微藻生长的影响。实验结果表明石油烃对微藻有“低促高抑”的现象:当石油烃质量浓度>10 mg/L时,抑制青岛大扁藻的生长;当石油烃质量浓度>30 mg/L时,则抑制三角褐指藻的生长;抑制聚球藻的石油烃质量浓度范围为>20 mg/L,且质量浓度越大抑制效果越明显。但低质量浓度石油烃污染物则易促进其生长。在Logistic生长模型的基础上,结合Lorentz方程和Exponential 方程,引入石油烃污染物质量浓度项,建立石油烃污染物条件下的海洋浮游植物生长的模型。Lorentz方程可描述0#柴油烃对浮游植物生长速率参数的影响, Exponential方程可描述0#柴油烃对浮游植物生物量的影响,实验验证该模型是合理的。%It is aimed to find out toxic effect of petroleum hydrocarbon on marine organism, and provide theoretical basis for prevention and control. We tested effects of 0# petroleum hydrocarbon on growth of three species of microalgae. The results show that the effective concentration, at which petroleum hydrocarbon can inhibit growth of Platymonas helgolandica, Phaeodactylum tricornutum and Synechococcus is higher than 10 mg/L, 30 mg/L, and 20 mg/L, respectively. Moreover the higher the concentration is, the stronger the inhibition is. However, lower doses of petroleum hydrocarbon can promote growth of microalgae. A growth model based on the effects of petroleum hydrocarbon on growth of microalgae, was developed by incorporating Logistic model with Lorentz and Exponential equation. Lorentz equation can describe effects of 0# petroleum hydrocarbon on growth rate of phytoplankton, while Exponential equation suggests that on biomass. It is demonstrated that the growth model showed good fitting for experimental data.

  7. 液化烃储罐水喷雾冷却系统设计%Designing of Water-Spray Cooling System for Liquefied Hydrocarbon Storage Tanks

    Institute of Scientific and Technical Information of China (English)

    赵彦永

    2000-01-01

    通过对液化烃储罐火灾特点及水喷雾冷却系统灭火机理的分析,对液化烃储罐水喷雾消防冷却系统的设计方法加以探讨。提出了"罐上喷头工作压力为定值"的假设,从而简化了设计计算。%Discussions are made on the methods for designing water-spray cooling system for liquefied hydrocarbonstorage tanks through analyzing the characteristics of the fire hazards with liquefied hydrocarbon storage tanks and the fireextinguishing mechanism of water-spray cooling system, with the hypothesis of "The working pressure of the spray nozzleson the tanks is a set value." advanced,so that design calculations are simplified.

  8. Polarization transfer kinetics in a binary system of molecular luminescense centers in nanopores with a liquid crystal filler

    Science.gov (United States)

    Kucherenko, M. G.; Palem, A. A.

    2008-04-01

    We have studied the anisotropic activated luminescence of molecular centers introduced into spherical nanopores filled with a nematic liquid crystal possessing a homeotropic texture. The kinetics of the anisotropy of emission from these centers is traced during selective pulsed activation of the donor subsystem by a linearly polarized light in the case where the long-range nonradiative transfer of the electron excitation energy to the acceptor molecules takes place in a radially aligned two-component luminescent system. A theoretical model is proposed that takes into account the migration of excitations over the system of donor centers. Dependences of the kinetics of the anisotropy of acceptor luminescence on the nanopore radius, the Förster transfer rate, and some other parameters have been determined. A change in the sign of polarization of the activated luminescence signal has been observed.

  9. Systemic translocation of (70)zinc: kinetics following intratracheal instillation in rats.

    Science.gov (United States)

    Wallenborn, J Grace; Kovalcik, Kasey D; McGee, John K; Landis, Matthew S; Kodavanti, Urmila P

    2009-01-01

    Mechanisms of particulate matter (PM)-induced cardiotoxicity are not fully understood. Direct translocation of PM-associated metals, including zinc, may mediate this effect. We hypothesized that following a single intratracheal instillation (IT), zinc directly translocates outside of the lungs, reaching the heart. To test this, we used high resolution magnetic sector field inductively coupled plasma mass spectrometry to measure levels of five stable isotopes of zinc ((64)Zn, (66)Zn, (67)Zn, (68)Zn, (70)Zn), and copper in lungs, plasma, heart, liver, spleen, and kidney of male Wistar Kyoto rats (13 weeks old, 250-300 g), 1, 4, 24, and 48 h following a single IT or oral gavage of saline or 0.7 micromol/rat (70)Zn, using a solution enriched with 76.6% (70)Zn. Natural abundance of (70)Zn is 0.62%, making it an easily detectable tracer following exposure. In IT rats, lung (70)Zn was highest 1 h post IT and declined by 48 h. Liver endogenous zinc was increased 24 and 48 h post IT. (70)Zn was detected in all extrapulmonary organs, with levels higher following IT than following gavage. Heart (70)Zn was highest 48 h post IT. Liver, spleen and kidney (70)Zn peaked 4 h following gavage, and 24 h following IT. (70)Zn IT exposure elicited changes in copper homeostasis in all tissues. IT instilled (70)Zn translocates from lungs into systemic circulation. Route of exposure affects (70)Zn translocation kinetics. Our data suggests that following pulmonary exposure, zinc accumulation and subsequent changes in normal metal homeostasis in the heart and other organs could induce cardiovascular injury.

  10. [Forecasting of environmental health risk on the basis of the kinetic theory of aging of living systems].

    Science.gov (United States)

    Viktorov, A A; Gladkikh, V D; Ksenofontov, A I; Morozova, E E

    2014-01-01

    The method of iterative congruence of search of parameters of kinetic mathematical model of aging of living systems according to medical statistics is developed. Its opportunities for the description of risk functions of mortality and life expectancy for the person and animals depending on environment factors are illustrated. The concept of forecasting of environmental risks--risks to population health from ecological factors of influence--is formulated.

  11. A mode coupling theory analysis of viscoelasticity near the kinetic glass transition of a copolymer micellar system

    Energy Technology Data Exchange (ETDEWEB)

    Mallamace, Francesco [Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Tartaglia, Piero [Dipartimento di Fisica, INFM and Statistical Mechanics and Complexity Center, Universita di Roma La Sapienza, I-00185 Rome (Italy); Chen W R [Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Faraone, Antonio [Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Chen, S H [Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States)

    2004-10-27

    We report a set of viscoelastic measurements in concentrated aqueous solutions of a copolymer micellar system with short-range inter-micellar attractive interactions, a colloidal system characterized, in different regions of the composition-temperature phase diagram, by the existence of a percolation line (PT) and a kinetic glass transition (KGT). Both these transitions cause dramatic changes in the system viscoelasticity. Whereas the observed variations of the shear moduli at the PT are described in terms of percolation models, for the structural arrest at the KGT we investigate the frequency-dependent shear modulus behaviours by using a mode coupling theory (MCT) approach.

  12. Problems in Catalytic Oxidation of Hydrocarbons and Detailed Simulation of Combustion Processes

    Science.gov (United States)

    Xin, Yuxuan

    This dissertation research consists of two parts, with Part I on the kinetics of catalytic oxidation of hydrocarbons and Part II on aspects on the detailed simulation of combustion processes. In Part I, the catalytic oxidation of C1--C3 hydrocarbons, namely methane, ethane, propane and ethylene, was investigated for lean hydrocarbon-air mixtures over an unsupported Pd-based catalyst, from 600 to 800 K and under atmospheric pressure. In Chapter 2, the experimental facility of wire microcalorimetry and simulation configuration were described in details. In Chapter 3 and 4, the oxidation rate of C1--C 3 hydrocarbons is demonstrated to be determined by the dissociative adsorption of hydrocarbons. A detailed surface kinetics model is proposed with deriving the rate coefficient of hydrocarbon dissociative adsorption from the wire microcalorimetry data. In Part II, four fundamental studies were conducted through detailed combustion simulations. In Chapter 5, self-accelerating hydrogen-air flames are studied via two-dimensional detailed numerical simulation (DNS). The increase in the global flame velocity is shown to be caused by the increase of flame surface area, and the fractal structure of the flame front is demonstrated by the box-counting method. In Chapter 6, skeletal reaction models for butane combustion are derived by using directed relation graph (DRG) and DRG-aided sensitivity analysis (DRGASA), and uncertainty minimization by polynomial chaos expansion (MUM-PCE) mothodes. The dependence of model uncertainty is subjected to the completeness of the model. In Chapter 7, a systematic strategy is proposed to reduce the cost of the multicomponent diffusion model by accurately accounting for the species whose diffusivity is important to the global responses of the combustion systems, and approximating those of less importance by the mixture-averaged model. The reduced model is validated in an n-heptane mechanism with 88 species. In Chapter 8, the influence of Soret

  13. The applicability of activities in kinetic expressions : A more fundamental approach to represent the kinetics of the systemCO2–OH−–salt in terms of activities

    NARCIS (Netherlands)

    Haubrock, J.; Hogendoorn, J.A.; Versteeg, G.F.

    2007-01-01

    The applicability of utilizing activities instead of concentrations in kinetic expressions has been investigated using the reaction of CO2 in sodium hydroxide solutions also containing different neutral salts (LiCl, KCl and NaCl) as model system. For hydroxide systems it is known that when the react

  14. [Biodegradability of the components of natural hydrocarbon mixtures previously submitted to landfarming].

    Science.gov (United States)

    Pucci, G N; Pucci, O H

    2003-01-01

    The complex composition of the crude oil and the hydrocarbons that integrate the waste of the different stages of the oil industry turn this product a mixture that presents different difficulties for its elimination by biological methods. The objective of this paper was to study the biodegradation potential of autochthonous bacterial communities on hydrocarbons obtained from four polluted places and subjected to landfarming biorremediation system during a decade. The results showed a marked difference in biodegradability of the three main fractions of crude oil, aliphatic, aromatic, and polar fractions, obtained by column chromatography. All fractions were used as carbon source and energy. There were variations in the production of biomass among the different fractions as well as in the kinetics of biodegradation, according to the composition of each fraction.

  15. Interaction mechanisms and kinetics of ferrous ion and hexagonal birnessite in aqueous systems.

    Science.gov (United States)

    Gao, Tianyu; Shen, Yougang; Jia, Zhaoheng; Qiu, Guohong; Liu, Fan; Zhang, Yashan; Feng, Xionghan; Cai, Chongfa

    2015-12-01

    In soils and sediments, manganese oxides and oxygen usually participate in the oxidation of ferrous ions. There is limited information concerning the interaction process and mechanisms of ferrous ions and manganese oxides. The influence of air (oxygen) on reaction process and kinetics has been seldom studied. Because redox reactions usually occur in open systems, the participation of air needs to be further investigated. To simulate this process, hexagonal birnessite was prepared and used to oxidize ferrous ions in anoxic and aerobic aqueous systems. The influence of pH, concentration, temperature, and presence of air (oxygen) on the redox rate was studied. The redox reaction of birnessite and ferrous ions was accompanied by the release of Mn(2+) and K(+) ions, a significant decrease in Fe(2+) concentration, and the formation of mixed lepidocrocite and goethite during the initial stage. Lepidocrocite did not completely transform into goethite under anoxic condition with pH about 5.5 within 30 days. Fe(2+) exhibited much higher catalytic activity than Mn(2+) during the transformation from amorphous Fe(III)-hydroxide to lepidocrocite and goethite under anoxic conditions. The release rates of Mn(2+) were compared to estimate the redox rates of birnessite and Fe(2+) under different conditions. Redox rate was found to be controlled by chemical reaction, and increased with increasing Fe(2+) concentration, pH, and temperature. The formation of ferric (hydr)oxides precipitate inhibited the further reduction of birnessite. The presence of air accelerated the oxidation of Fe(2+) to ferric oxides and facilitated the chemical stability of birnessite, which was not completely reduced and dissolved after 18 days. As for the oxidation of aqueous ferrous ions by oxygen in air, low and high pHs facilitated the formation of goethite and lepidocrocite, respectively. The experimental results illustrated the single and combined effects of manganese oxide and air on the transformation

  16. Leaching kinetics of ionic rare-earth in ammonia-nitrogen wastewater system added with impurity inhibitors

    Institute of Scientific and Technical Information of China (English)

    邱廷省; 朱冬梅; 方夕辉; 曾清华; 高广阔; 朱华磊

    2014-01-01

    Ammonia-nitrogen wastewater is produced during the dressing and smelting process of rare-earth ores. Such wastewater includes a very high concentration of NH4+, as well as other ions (e.g., NH4+, RE3+, Al3+, Fe3+, Ca2+, Cl–, and SiO32–) with a pH of 5.4–5.6. Its direct discharge will pollute, yet it can be recycled and used as a leaching reagent for ionic rare-earth ores. In this study, leaching kinetics studies of both rare earth ions and impurity ion Al3+were conducted in the ammonia-nitrogen wastewater system with the aid of impurity inhibitors. Results showed that the leaching process of rare-earth followed the internal diffusion kinetic model. When the temperature was 298 K and the concentration of NH4+was 0.3 mol/L, the leaching reaction rate constant of ionic rare-earth was 1.72 and the apparent activation energy was 9.619 kJ/mol. The leaching rate was higher than that of conventional leaching system with ammonium sulfate, which indicated that ammonia-nitrogen wastewater system and the addition of impurity inhibitors could pro-mote ionic rare-earth leaching. The leaching kinetic process of impurity Al3+did not follow either internal diffusion kinetic model or chemical reaction control, but the hybrid control model which was affected by a number of process factors. Thus, during the industrial production the leaching of impurity ions could be reduced by increasing the concentration of impurity inhibitors, reducing the leach-ing temperature to a proper range, accelerating the seepage velocity of leaching solution, or increasing the leaching rate of rare earths.

  17. Lifshitz-Slyozov kinetics of a nonconserved system that separates into phases of different density

    DEFF Research Database (Denmark)

    Mouritsen, Ole G.; Shah, Peter Jivan; Andersen, Jørgen Vitting

    1990-01-01

    Computer-simulation techniques are applied to analyze the late-stage ordering kinetics of a two-dimensional annealed dilute Ising model quenched into regions of its phase diagram that involve phase separation of phases with different densities. The order parameter of the model is a nonconserved q...

  18. Magnetic Resonance Determinations of Structure and Reaction Kinetics of Epoxy/Amine Systems.

    Science.gov (United States)

    1981-12-31

    bisphenol A ( DGEBA ), and two model compounds, a secondary amine nitroxide and a tertiary amine nitroxide. The rate constants for both reactions (kl, k2...EPR EXPERIMENTS ON EPOXY RESINS ....................................... 4 2.1 Nitroxide- DGEBA Kinetics ......................................... 4 2.2...dependence of the rate constants for METAMIN and DIMETAMIN reactions with DGEBA ...................................... 14 11. EPR spectra observed at 299

  19. Accurate kinetic parameter estimation during progress curve analysis of systems with endogenous substrate production.

    Science.gov (United States)

    Goudar, Chetan T

    2011-10-01

    We have identified an error in the published integral form of the modified Michaelis-Menten equation that accounts for endogenous substrate production. The correct solution is presented and the error in both the substrate concentration, S, and the kinetic parameters Vm , Km , and R resulting from the incorrect solution was characterized. The incorrect integral form resulted in substrate concentration errors as high as 50% resulting in 7-50% error in kinetic parameter estimates. To better reflect experimental scenarios, noise containing substrate depletion data were analyzed by both the incorrect and correct integral equations. While both equations resulted in identical fits to substrate depletion data, the final estimates of Vm , Km , and R were different and Km and R estimates from the incorrect integral equation deviated substantially from the actual values. Another observation was that at R = 0, the incorrect integral equation reduced to the correct form of the Michaelis-Menten equation. We believe this combination of excellent fits to experimental data, albeit with incorrect kinetic parameter estimates, and the reduction to the Michaelis-Menten equation at R = 0 is primarily responsible for the incorrectness to go unnoticed. However, the resulting error in kinetic parameter estimates will lead to incorrect biological interpretation and we urge the use of the correct integral form presented in this study.

  20. Phase selection during the crystallization of metal-organic frameworks; thermodynamic and kinetic factors in the lithium tartrate system.

    Science.gov (United States)

    Yeung, Hamish Hei-Man; Cheetham, Anthony Kevin

    2014-01-01

    We report the phase behaviour of chiral, racemic and meso-lithium tartrate frameworks, which was examined as a function of solvent system, temperature and ligand isomer. Through our comprehensive investigation of this system of 14 diverse phases, we have gained detailed insight into the effect of synthesis conditions on product structure, and elucidated the thermodynamic and kinetic factors involved in phase selection. Reactions in ethanol between lithium acetate and chiral, racemic and meso-tartaric acids give rise to anhydrous kinetic products; polymorphs with higher entropy tend to appear at high temperatures. Reactions at room temperature in water-ethanol mixtures give rise to hydrated kinetic products, including two new crystal structures, [Li2(D,L-tartrate)(H2O)2]n in P1 and [Li2(meso-tartrate)(H2O)(0.5)]n in C222(1), whose structures are contrasted with known anhydrous products. Reactions at elevated temperatures in water-ethanol mixtures result in the formation of low enthalpy, anhydrous products and, furthermore, the global minimum energy structure appears at high temperatures in all cases owing to in situ ligand isomerization.

  1. Field-controlled electron transfer and reaction kinetics of the biological catalytic system of microperoxidase-11 and hydrogen peroxide

    Directory of Open Access Journals (Sweden)

    Yongki Choi

    2011-12-01

    Full Text Available Controlled reaction kinetics of the bio-catalytic system of microperoxidase-11 and hydrogen peroxide has been achieved using an electrostatic technique. The technique allowed independent control of 1 the thermodynamics of the system using electrochemical setup and 2 the quantum mechanical tunneling at the interface between microperoxidase-11 and the working electrode by applying a gating voltage to the electrode. The cathodic currents of electrodes immobilized with microperoxidase-11 showed a dependence on the gating voltage in the presence of hydrogen peroxide, indicating a controllable reduction reaction. The measured kinetic parameters of the bio-catalytic reduction showed nonlinear dependences on the gating voltage as the result of modified interfacial electron tunnel due to the field induced at the microperoxidase-11-electrode interface. Our results indicate that the kinetics of the reduction of hydrogen peroxide can be controlled by a gating voltage and illustrate the operation of a field-effect bio-catalytic transistor, whose current-generating mechanism is the conversion of hydrogen peroxide to water with the current being controlled by the gating voltage.

  2. Kinetic models of reaction systems for the in situ epoxidation of unsaturated fatty acid esters and triglycerides

    Directory of Open Access Journals (Sweden)

    Janković Milovan R.

    2004-01-01

    Full Text Available Mathematical models that describe the kinetics of reaction systems for the in situ epoxidation of unsaturated fatty acid esters or triglycérides with organic peracids are reviewed in this paper. The advantages and inadequacies of each model are discussed. A mono-phase pseudo-first order kinetic model was compared with a two phase model based on the Langmuir-Hinshelwood-Hougen-Watson (LHHW postulates proposed by the authors of this paper. The comparison was performed on the experimentally determined values for the in situ epoxidation of soybean oil by peracetic acid in the presence of different quantities of ion exchange resin used as the catalyst. It was concluded that a complete model for in situ epoxidation in the presence of ion exchange resin as the catalyst was still not given for perorganic acid formation. In particular, we report here the possibilities of the creation of an "ideal" model for in situ epoxidation.

  3. Analysis of atmospheric flow over a surface protrusion using the turbulence kinetic energy equation with reference to aeronautical operating systems

    Science.gov (United States)

    Frost, W.; Harper, W. L.

    1975-01-01

    Flow over surface obstructions can produce significantly large wind shears such that adverse flying conditions can occur for aeronautical systems (helicopters, STOL vehicles, etc.). Atmospheric flow fields resulting from a semi-elliptical surface obstruction in an otherwise horizontally homogeneous statistically stationary flow are modelled with the boundary-layer/Boussinesq-approximation of the governing equation of fluid mechanics. The turbulence kinetic energy equation is used to determine the dissipative effects of turbulent shear on the mean flow. Iso-lines of turbulence kinetic energy and turbulence intensity are plotted in the plane of the flow and highlight regions of high turbulence intensity in the stagnation zone and sharp gradients in intensity along the transition from adverse to favourable pressure gradient. Discussion of the effects of the disturbed wind field in CTOL and STOL aircraft flight path and obstruction clearance standards is given. The results indicate that closer inspection of these presently recommended standards as influenced by wind over irregular terrains is required.

  4. Oxygenated Derivatives of Hydrocarbons

    Science.gov (United States)

    For the book entitled “Insect Hydrocarbons: Biology, Biochemistry and Chemical Ecology”, this chapter presents a comprehensive review of the occurrence, structure and function of oxygenated derivatives of hydrocarbons. The book chapter focuses on the occurrence, structural identification and functi...

  5. Hydrocarbon Spectral Database

    Science.gov (United States)

    SRD 115 Hydrocarbon Spectral Database (Web, free access)   All of the rotational spectral lines observed and reported in the open literature for 91 hydrocarbon molecules have been tabulated. The isotopic molecular species, assigned quantum numbers, observed frequency, estimated measurement uncertainty and reference are given for each transition reported.

  6. Oxygen discharge and post-discharge kinetics experiments and modeling for the electric oxygen-iodine laser system.

    Science.gov (United States)

    Palla, A D; Zimmerman, J W; Woodard, B S; Carroll, D L; Verdeyen, J T; Lim, T C; Solomon, W C

    2007-07-26

    Laser oscillation at 1315 nm on the I(2P1/2)-->I(2P3/2) transition of atomic iodine has been obtained by a near resonant energy transfer from O2(a1Delta) produced using a low-pressure oxygen/helium/nitric oxide discharge. In the electric discharge oxygen-iodine laser (ElectricOIL) the discharge production of atomic oxygen, ozone, and other excited species adds levels of complexity to the singlet oxygen generator (SOG) kinetics which are not encountered in a classic purely chemical O2(a1Delta) generation system. The advanced model BLAZE-IV has been introduced to study the energy-transfer laser system dynamics and kinetics. Levels of singlet oxygen, oxygen atoms, and ozone are measured experimentally and compared with calculations. The new BLAZE-IV model is in reasonable agreement with O3, O atom, and gas temperature measurements but is under-predicting the increase in O2(a1Delta) concentration resulting from the presence of NO in the discharge and under-predicting the O2(b1Sigma) concentrations. A key conclusion is that the removal of oxygen atoms by NOX species leads to a significant increase in O2(a1Delta) concentrations downstream of the discharge in part via a recycling process; however, there are still some important processes related to the NOX discharge kinetics that are missing from the present modeling. Further, the removal of oxygen atoms dramatically inhibits the production of ozone in the downstream kinetics.

  7. Plasma devices for hydrocarbon reformation

    KAUST Repository

    Cha, Min Suk

    2017-02-16

    Plasma devices for hydrocarbon reformation are provided. Methods of using the devices for hydrocarbon reformation are also provided. The devices can include a liquid container to receive a hydrocarbon source, and a plasma torch configured to be submerged in the liquid. The plasma plume from the plasma torch can cause reformation of the hydrocarbon. The device can use a variety of plasma torches that can be arranged in a variety of positions in the liquid container. The devices can be used for the reformation of gaseous hydrocarbons and/or liquid hydrocarbons. The reformation can produce methane, lower hydrocarbons, higher hydrocarbons, hydrogen gas, water, carbon dioxide, carbon monoxide, or a combination thereof.

  8. Plant hydrocarbon recovery process

    Energy Technology Data Exchange (ETDEWEB)

    Dzadzic, P.M.; Price, M.C.; Shih, C.J.; Weil, T.A.

    1982-01-26

    A process for production and recovery of hydrocarbons from hydrocarbon-containing whole plants in a form suitable for use as chemical feedstocks or as hydrocarbon energy sources which process comprises: (A) pulverizing by grinding or chopping hydrocarbon-containing whole plants selected from the group consisting of euphorbiaceae, apocynaceae, asclepiadaceae, compositae, cactaceae and pinaceae families to a suitable particle size, (B) drying and preheating said particles in a reducing atmosphere under positive pressure (C) passing said particles through a thermal conversion zone containing a reducing atmosphere and with a residence time of 1 second to about 30 minutes at a temperature within the range of from about 200* C. To about 1000* C., (D) separately recovering the condensable vapors as liquids and the noncondensable gases in a condition suitable for use as chemical feedstocks or as hydrocarbon fuels.

  9. The virial theorem and the kinetic energy of particles of a macroscopic system in the general field concept

    Science.gov (United States)

    Fedosin, Sergey G.

    2017-03-01

    The virial theorem is considered for a system of randomly moving particles that are tightly bound to each other by the gravitational and electromagnetic fields, acceleration field and pressure field. The kinetic energy of the particles of this system is estimated by three methods, and the ratio of the kinetic energy to the absolute value of the energy of forces, binding the particles, is determined, which is approximately equal to 0.6. For simple systems in classical mechanics, this ratio equals 0.5. The difference between these ratios arises by the consideration of the pressure field and acceleration field inside the bodies, which make additional contribution to the acceleration of the particles. It is found that the total time derivative of the system's virial is not equal to zero, as is assumed in classical mechanics for systems with potential fields. This is due to the fact that although the partial time derivative of the virial for stationary systems tends to zero, but in real bodies the virial also depends on the coordinates and the convective derivative of the virial, as part of the total time derivative inside the body, is not equal to zero. It is shown that the convective derivative is also necessary for correct description of the equations of motion of particles.

  10. A KINETIC-MODEL FOR THE METHANOL HIGHER ALCOHOL SYNTHESIS FROM CO/CO2/H-2 OVER CU/ZNO-BASED CATALYSTS INCLUDING SIMULTANEOUS FORMATION OF METHYL-ESTERS AND HYDROCARBONS

    NARCIS (Netherlands)

    BREMAN, BB; BEENACKERS, ACCM; OESTERHOLT, E

    1994-01-01

    The kinetics of the conversion of syngas (CO/CO2/H-2) to a methanol-higher alcohol mixture over a Cs-Cu/ZnO/Al2O3, catalyst were measured at a pressure of 5-100 bar, a temperature of 200-300 degrees C, a H-2/CO ratio in the feed of 0.66-4.37, a mole fraction of CO2 in the feed of 0-0.114 and a space

  11. A KINETIC-MODEL FOR THE METHANOL HIGHER ALCOHOL SYNTHESIS FROM CO/CO2/H-2 OVER CU/ZNO-BASED CATALYSTS INCLUDING SIMULTANEOUS FORMATION OF METHYL-ESTERS AND HYDROCARBONS

    NARCIS (Netherlands)

    BREMAN, BB; BEENACKERS, ACCM; OESTERHOLT, E

    1994-01-01

    The kinetics of the conversion of syngas (CO/CO2/H-2) to a methanol-higher alcohol mixture over a Cs-Cu/ZnO/Al2O3, catalyst were measured at a pressure of 5-100 bar, a temperature of 200-300 degrees C, a H-2/CO ratio in the feed of 0.66-4.37, a mole fraction of CO2 in the feed of 0-0.114 and a space

  12. KINETICS OF THE GAS-SLURRY METHANOL-HIGHER ALCOHOL SYNTHESIS FROM CO/CO2/H-2 OVER A CS-CU/ZNO/AL2O3 CATALYST, INCLUDING SIMULTANEOUS FORMATION OF METHYL-ESTERS AND HYDROCARBONS

    NARCIS (Netherlands)

    BREMAN, BB; BEENACKERS, AACM; SCHUURMAN, HA; OESTERHOLT, E

    1995-01-01

    First kinetic results are presented for the gas-slurry methanol-higher alcohol synthesis from CO/CO2/H-2 (syngas) over a CU0.44Zn0.43Al0.12Cs0.031 catalyst (particle size: 50-75 mu m), slurried in n-octacosane. Experimental conditions varied as follows: pressure = 20-80 bar, temperature = 473-573 K,

  13. Phase behaviour in water/hydrocarbon mixtures involved in gas production systems; etude des equilibres des systemes: eau-hydrocarbures-gaz acides dans le cadre de la production de gaz

    Energy Technology Data Exchange (ETDEWEB)

    Chapoy, A.

    2004-11-15

    Inside wells, natural gases frequently coexist with water. The gases are in equilibrium with the sub-adjacent aquifer. Many problems are associated with the presence of water during the production, transport and processing of natural gases. Accurate knowledge of the thermodynamic properties of the water/hydrocarbon and water-inhibitor/hydrocarbon equilibria near the hydrate forming conditions, at sub-sea pipeline conditions and during the transport is crucial for the petroleum industry. An apparatus based on a static/analytic method combined with a dilutor apparatus to calibrate on the gas chromatograph (GC) detectors with water was used to measure the water content of binary systems (i.e.: water - methane, ethane - water, nitrogen - water...) as well of a synthetic hydrocarbon gas mixture (i.e.: 94% methane, 4% ethane and 2% n-butane) with and without inhibitor. This same apparatus was also used generate data of methane, ethane, propane, n-butane and nitrogen solubility in water and also the solubilities of a synthetic mixture in water. In-house software has been developed in order to fit and model the experimental data. (author)

  14. Probable existence of a Gondwana transcontinental rift system in western India: Implications in hydrocarbon exploration in Kutch and Saurashtra offshore: A GIS-based approach

    Science.gov (United States)

    Mazumder, S.; Tep, Blecy; Pangtey, K. K. S.; Das, K. K.; Mitra, D. S.

    2017-08-01

    The Gondwanaland assembly rifted dominantly during Late Carboniferous-Early Permian forming several intracratonic rift basins. These rifts were subsequently filled with a thick sequence of continental clastic sediments with minor marine intercalations in early phase. In western part of India, these sediments are recorded in enclaves of Bikaner-Nagaur and Jaisalmer basins in Rajasthan. Facies correlatives of these sediments are observed in a number of basins that were earlier thought to be associated with the western part of India. The present work is a GIS based approach to reconnect those basins to their position during rifting and reconstruct the tectono-sedimentary environment at that time range. The study indicates a rift system spanning from Arabian plate in the north and extending to southern part of Africa that passes through Indus basin, western part of India and Madagascar, and existed from Late Carboniferous to Early Jurassic. Extensions related to the opening of Neo-Tethys led to the formation of a number of cross trends in the rift systems that acted as barriers to marine transgressions from the north as well as disrupted the earlier continuous longitudinal drainage systems. The axis of this rift system is envisaged to pass through present day offshore Kutch and Saurashtra and implies a thick deposit of Late Carboniferous to Early Jurassic sediments in these areas. Based on analogy with other basins associated with this rift system, these sediments may be targeted for hydrocarbon exploration.

  15. Probable existence of a Gondwana transcontinental rift system in western India: Implications in hydrocarbon exploration in Kutch and Saurashtra offshore: A GIS-based approach

    Indian Academy of Sciences (India)

    S Mazumder; Blecy Tep; K K S Pangtey; K K Das; D S Mitra

    2017-08-01

    The Gondwanaland assembly rifted dominantly during Late Carboniferous–Early Permian forming several intracratonic rift basins. These rifts were subsequently filled with a thick sequence of continental clastic sediments with minor marine intercalations in early phase. In western part of India, these sediments are recorded in enclaves of Bikaner–Nagaur and Jaisalmer basins in Rajasthan. Facies correlatives of these sediments are observed in a number of basins that were earlier thought to be associated with the western part of India. The present work is a GIS based approach to reconnect those basins to their position during rifting and reconstruct the tectono-sedimentary environment at that time range. The study indicates a rift system spanning from Arabian plate in the north and extending to southern part of Africa that passes through Indus basin, western part of India and Madagascar, and existed from Late Carboniferous to Early Jurassic. Extensions related to the opening of Neo-Tethys led to the formation of a number of cross trends in the rift systems that acted as barriers to marine transgressions from the north as well as disrupted the earlier continuous longitudinal drainage systems. The axis of this rift system is envisaged to pass through present day offshore Kutch and Saurashtra and implies a thick deposit of Late Carboniferous to Early Jurassic sediments in these areas. Based on analogy with other basins associated with this rift system, these sediments may be targeted for hydrocarbon exploration.

  16. Plasma Assisted Combustion Mechanism for Small Hydrocarbons

    Science.gov (United States)

    2015-01-01

    O2 C2H6 C2H4 CH3OH iso‐propane CO2 C3H8 C3H6 C2H5OH neo‐pentane H2O C4H10 CH3OCH3  DME O3 C5H12 Ar H2 N2O PAC  Kinetic  Mechanism  O(-)+N(+)=N+O... Kinetic  Model:  Previous Versions D.V.Zatsepin, S.M.Starikovskaia, A.Yu.Starikovskii Hydrogen oxidation in a  stoichiometric hydrogen‐air mixtures in the... Kinetics  of ignition of saturated hydrocarbons by nonequilibrium plasma: C2H6‐ to C5H12‐containing mixtures. Combustion and Flame 156  (2009) 221–233

  17. Thermodynamic and Kinetic Properties of Shocks in Two-Dimensional Yukawa Systems

    Science.gov (United States)

    Marciante, M.; Murillo, M. S.

    2017-01-01

    Particle-level simulations of shocked plasmas are carried out to examine kinetic properties not captured by hydrodynamic models. In particular, molecular dynamics simulations of 2D Yukawa plasmas with variable couplings and screening lengths are used to examine shock features unique to plasmas, including the presence of dispersive shock structures for weak shocks. A phase-space analysis reveals several kinetic properties, including anisotropic velocity distributions, non-Maxwellian tails, and the presence of fast particles ahead of the shock, even for moderately low Mach numbers. We also examine the thermodynamics (Rankine-Hugoniot relations) of recent experiments [Phys. Rev. Lett. 111, 015002 (2013), 10.1103/PhysRevLett.111.015002] and find no anomalies in their equations of state.

  18. Systems biology of coagulation initiation: kinetics of thrombin generation in resting and activated human blood.

    Directory of Open Access Journals (Sweden)

    Manash S Chatterjee

    Full Text Available Blood function defines bleeding and clotting risks and dictates approaches for clinical intervention. Independent of adding exogenous tissue factor (TF, human blood treated in vitro with corn trypsin inhibitor (CTI, to block Factor XIIa will generate thrombin after an initiation time (T(i of 1 to 2 hours (depending on donor, while activation of platelets with the GPVI-activator convulxin reduces T(i to ∼20 minutes. Since current kinetic models fail to generate thrombin in the absence of added TF, we implemented a Platelet-Plasma ODE model accounting for: the Hockin-Mann protease reaction network, thrombin-dependent display of platelet phosphatidylserine, VIIa function on activated platelets, XIIa and XIa generation and function, competitive thrombin substrates (fluorogenic detector and fibrinogen, and thrombin consumption during fibrin polymerization. The kinetic model consisting of 76 ordinary differential equations (76 species, 57 reactions, 105 kinetic parameters predicted the clotting of resting and convulxin-activated human blood as well as predicted T(i of human blood under 50 different initial conditions that titrated increasing levels of TF, Xa, Va, XIa, IXa, and VIIa. Experiments with combined anti-XI and anti-XII antibodies prevented thrombin production, demonstrating that a leak of XIIa past saturating amounts of CTI (and not "blood-borne TF" alone was responsible for in vitro initiation without added TF. Clotting was not blocked by antibodies used individually against TF, VII/VIIa, P-selectin, GPIb, protein disulfide isomerase, cathepsin G, nor blocked by the ribosome inhibitor puromycin, the Clk1 kinase inhibitor Tg003, or inhibited VIIa (VIIai. This is the first model to predict the observed behavior of CTI-treated human blood, either resting or stimulated with platelet activators. CTI-treated human blood will clot in vitro due to the combined activity of XIIa and XIa, a process enhanced by platelet activators and which proceeds

  19. Development of a pilot-scale kinetic extruder feeder system and test program. Phase I report

    Energy Technology Data Exchange (ETDEWEB)

    None

    1982-03-01

    This report describes the work done under Phase I, the moisture tolerance testing of the Kinetic Extruder. The following coals were used in the test program: Western Bituminous (Utah), Eastern Bituminous (Pennsylvania), North Dakota Lignite, Sub-Bituminous (Montana), and Eastern Bituminous coal mixed with 20-percent Limestone. The coals were initially tested at the as-received moisture level and subsequently tested after surface moisture was added by water spray. Test results and recommendations for future research and development work are presented.

  20. Fundamental studies on kinetic isotope effect (KIE) of hydrogen isotope fractionation in natural gas systems

    Science.gov (United States)

    Ni, Y.; Ma, Q.; Ellis, G.S.; Dai, J.; Katz, B.; Zhang, S.; Tang, Y.

    2011-01-01

    Based on quantum chemistry calculations for normal octane homolytic cracking, a kinetic hydrogen isotope fractionation model for methane, ethane, and propane formation is proposed. The activation energy differences between D-substitute and non-substituted methane, ethane, and propane are 318.6, 281.7, and 280.2cal/mol, respectively. In order to determine the effect of the entropy contribution for hydrogen isotopic substitution, a transition state for ethane bond rupture was determined based on density function theory (DFT) calculations. The kinetic isotope effect (KIE) associated with bond rupture in D and H substituted ethane results in a frequency factor ratio of 1.07. Based on the proposed mathematical model of hydrogen isotope fractionation, one can potentially quantify natural gas thermal maturity from measured hydrogen isotope values. Calculated gas maturity values determined by the proposed mathematical model using ??D values in ethane from several basins in the world are in close agreement with similar predictions based on the ??13C composition of ethane. However, gas maturity values calculated from field data of methane and propane using both hydrogen and carbon kinetic isotopic models do not agree as closely. It is possible that ??D values in methane may be affected by microbial mixing and that propane values might be more susceptible to hydrogen exchange with water or to analytical errors. Although the model used in this study is quite preliminary, the results demonstrate that kinetic isotope fractionation effects in hydrogen may be useful in quantitative models of natural gas generation, and that ??D values in ethane might be more suitable for modeling than comparable values in methane and propane. ?? 2011 Elsevier Ltd.

  1. Fundamental studies on kinetic isotope effect (KIE) of hydrogen isotope fractionation in natural gas systems

    Science.gov (United States)

    Ni, Yunyan; Ma, Qisheng; Ellis, Geoffrey S.; Dai, Jinxing; Katz, Barry; Zhang, Shuichang; Tang, Yongchun

    2011-05-01

    Based on quantum chemistry calculations for normal octane homolytic cracking, a kinetic hydrogen isotope fractionation model for methane, ethane, and propane formation is proposed. The activation energy differences between D-substitute and non-substituted methane, ethane, and propane are 318.6, 281.7, and 280.2 cal/mol, respectively. In order to determine the effect of the entropy contribution for hydrogen isotopic substitution, a transition state for ethane bond rupture was determined based on density function theory (DFT) calculations. The kinetic isotope effect (KIE) associated with bond rupture in D and H substituted ethane results in a frequency factor ratio of 1.07. Based on the proposed mathematical model of hydrogen isotope fractionation, one can potentially quantify natural gas thermal maturity from measured hydrogen isotope values. Calculated gas maturity values determined by the proposed mathematical model using δD values in ethane from several basins in the world are in close agreement with similar predictions based on the δ 13C composition of ethane. However, gas maturity values calculated from field data of methane and propane using both hydrogen and carbon kinetic isotopic models do not agree as closely. It is possible that δD values in methane may be affected by microbial mixing and that propane values might be more susceptible to hydrogen exchange with water or to analytical errors. Although the model used in this study is quite preliminary, the results demonstrate that kinetic isotope fractionation effects in hydrogen may be useful in quantitative models of natural gas generation, and that δD values in ethane might be more suitable for modeling than comparable values in methane and propane.

  2. An experimental system to investigate kinetics and isotopic properties of the electrolytic metal hydride formation

    Energy Technology Data Exchange (ETDEWEB)

    Leardini, F. [Dpto. Fisica de Materiales, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid (Spain)]. E-mail: fabrice.leardini@uam.es; Bodega, J. [Dpto. Fisica de Materiales, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid (Spain); Fernandez, J.F. [Dpto. Fisica de Materiales, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid (Spain); Sanchez, C. [Dpto. Fisica de Materiales, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid (Spain)

    2005-12-08

    We present in this paper an experimental set-up based in a mass spectrometer connected to a closed electrolytic cell. Calibrations accomplished with a Pt cathode and H{sub 2}O/D{sub 2}O mixtures have shown new kinetics in galvanostatic electrolysis. These findings may be relevant in some important processes such as the hydrogen evolution reaction, isotopic separation factors or the electrolytic formation of metal hydrides.

  3. Factors impacting biotransformation kinetics of trace organic compounds in lab-scale activated sludge systems performing nitrification and denitrification

    Energy Technology Data Exchange (ETDEWEB)

    Su, Lijuan; Aga, Diana [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260 (United States); Chandran, Kartik [Department of Earth and Environmental Engineering, Columbia University, New York, NY 10027 (United States); Khunjar, Wendell O., E-mail: wkhunjar@hazenandsawyer.com [Hazen and Sawyer P.C., Fairfax, VA 22030 (United States)

    2015-01-23

    Highlights: • We examined TOrC biotransformation kinetics in nitrifying and denitrifying reators. • TOrC biotransformation was linked to heterotrophic and autotrophic activity. • TOrC biotransformation rates were not sensitive to the initial TOrC concentration. • Readily biodegradable organic matter suppressed TOrC biotransformation rates. - Abstract: To predict TOrC fate in biological activated sludge systems, there is a need to accurately determine TOrC biodegradation kinetics in mixed microbial cultures. Short-term batch tests with salicylic acid, 17α-ethinylestradiol, nonylphenol, trimethoprim and carbamazepine were conducted with lab-scale activated sludge cultures in which the initial TOrC concentration (1 mg/L and 0.0005 mg/L) and readily biodegradable substrate concentrations were varied. The results indicate that pseudo-first order kinetic estimates of TOrC are not sensitive (p > 0.05) to the initial TOrC concentration as long as the initial TOrC concentration (S{sub 0}) to biomass (X{sub 0}) ratio (on COD basis) is below 2 × 10{sup −3}. The presence of readily biodegradable organic matter suppresses TOrC biotransformation rates under nitrifying and denitrifying conditions, and this impact can be adequately described using a reversible non-competitive inhibition equation. These results demonstrate the importance of closely mimicking parent reactor conditions in batch testing because biotransformation parameters are impacted by in-situ carbon loading and redox conditions.

  4. Kinetics of ozone-initiated oxidation of textile dye, Amaranth in aqueous systems.

    Science.gov (United States)

    Dachipally, Purnachandar; Jonnalagadda, Sreekanth B

    2011-01-01

    The ozone facilitated oxidation mechanism of water soluble azo anionic dye, amaranth (Am) was investigated monitoring the depletion kinetics of the dye spectrometrically at 521 nm. The oxidation kinetics of the dye by ozone was studied under semi-batch conditions, by bubbling ozone enriched oxygen through the aqueous reaction mixture of dye, as function of flow rate, ionic strength, [O(3)] and pH variations. With excess concentration of ozone and other reagents and low [amaranth], reaction followed pseudo-first-order kinetics with respect to the dye. Added neutral salts had marginal effect on the reaction rate and the variation of pH from 7 to 2 and 7 to 12 exerted only small increases in the reaction rate suggesting molecular ozone possibly is the principle reactive species in oxidation of dye. The reaction order with respect ozone was near unity and it varied slightly with pH and flow rate variations. The overall second-order rate constant for the reaction was (105 ± 4) M(-1) min(-1). The main oxidation products immediately after amaranth decolorization were identified. The reaction mechanism and overall rate law were proposed. After spiking the seawater, river water and wastewaters with Amaranth dye, the reaction rates and trends in BOD and COD under control and natural conditions were investigated. The rate of depletion of the dye in natural waters was relatively lower, but the ozonation process significantly decreased both the BOD and COD levels.

  5. Hydrocarbon prospectivity in the Hellenic trench system: organic geochemistry and source rock potential of upper Miocene-lower Pliocene successions in the eastern Crete Island, Greece

    Science.gov (United States)

    Zelilidis, A.; Tserolas, P.; Chamilaki, E.; Pasadakis, N.; Kostopoulou, S.; Maravelis, A. G.

    2016-09-01

    Results of the current and already published studies suggest that the Tortonian in age deposits could serve a major source rocks (for both oil and gas) beneath the Messinian evaporites in the Hellenic trench system. Additionally, the strong terrestrial input in Pliocene deposits could lead to the production of biogenic gas, similar to the Po basin in Adriatic Sea (Italy). In the current study, fourteen samples from late Miocene Faneromeni section and twelve samples from the early Pliocene Makrilia section in eastern Crete were collected in order to evaluate their hydrocarbon generation potential. For this purpose, Rock-Eval analysis and characterization of the organic matter were performed. The results document a clear distinction between the two sections. Faneromeni section contains organic matter of kerogen type III, whereas the Makrilia section contains organic matter of kerogen type IV. The HI/TOC plot diagram, in both sections, indicates poor oil generating potential, with the exception of several samples showing fair to good gas and oil potential. Although thermal maturities of the samples from the two successions are similar, according to the T max values, samples from Faneromeni succession exhibit higher hydrogen index values, indicating a better quality of organic matter in terms of hydrocarbon generation. Very low obtained concentrations of bitumen (mg/g of rock), as well as the predominance of NSO compounds, compared to the saturates and aromatics, indicate low maturation level. The n-alkanes profiles exhibit a bimodal distribution, indicating a mixed origin (marine and terrestrial) of the organic matter in both areas. Terrestrial organic matter input is more pronounced in Makrilia section. The analysis of saturated biomarkers indicates that Faneromeni deposits were accumulated under constant organic matter input in an environment influenced by cyclic changes (from marine to lagoon origin and vice versa). Faneromeni section corresponds to a restricted

  6. Hydrocarbon Degradation in Caspian Sea Sediment Cores Subjected to Simulated Petroleum Seepage in a Newly Designed Sediment-Oil-Flow-Through System

    Directory of Open Access Journals (Sweden)

    Tina Treude

    2017-04-01

    Full Text Available The microbial community response to petroleum seepage was investigated in a whole round sediment core (16 cm length collected nearby natural hydrocarbon seepage structures in the Caspian Sea, using a newly developed Sediment-Oil-Flow-Through (SOFT system. Distinct redox zones established and migrated vertically in the core during the 190 days-long simulated petroleum seepage. Methanogenic petroleum degradation was indicated by an increase in methane concentration from 8 μM in an untreated core compared to 2300 μM in the lower sulfate-free zone of the SOFT core at the end of the experiment, accompanied by a respective decrease in the δ13C signal of methane from -33.7 to -49.5‰. The involvement of methanogens in petroleum degradation was further confirmed by methane production in enrichment cultures from SOFT sediment after the addition of hexadecane, methylnapthalene, toluene, and ethylbenzene. Petroleum degradation coupled to sulfate reduction was indicated by the increase of integrated sulfate reduction rates from 2.8 SO42-m-2 day-1 in untreated cores to 5.7 mmol SO42-m-2 day-1 in the SOFT core at the end of the experiment, accompanied by a respective accumulation of sulfide from 30 to 447 μM. Volatile hydrocarbons (C2–C6 n-alkanes passed through the methanogenic zone mostly unchanged and were depleted within the sulfate-reducing zone. The amount of heavier n-alkanes (C10–C38 decreased step-wise toward the top of the sediment core and a preferential degradation of shorter (C30 was seen during the seepage. This study illustrates, to the best of our knowledge, for the first time the development of methanogenic petroleum degradation and the succession of benthic microbial processes during petroleum passage in a whole round sediment core.

  7. Kinetic Atom.

    Science.gov (United States)

    Wilson, David B.

    1981-01-01

    Surveys the research of scientists like Joule, Kelvin, Maxwell, Clausius, and Boltzmann as it comments on the basic conceptual issues involved in the development of a more precise kinetic theory and the idea of a kinetic atom. (Author/SK)

  8. GPU-accelerated atmospheric chemical kinetics in the ECHAM/MESSy (EMAC Earth system model (version 2.52

    Directory of Open Access Journals (Sweden)

    M. Alvanos

    2017-10-01

    Full Text Available This paper presents an application of GPU accelerators in Earth system modeling. We focus on atmospheric chemical kinetics, one of the most computationally intensive tasks in climate–chemistry model simulations. We developed a software package that automatically generates CUDA kernels to numerically integrate atmospheric chemical kinetics in the global climate model ECHAM/MESSy Atmospheric Chemistry (EMAC, used to study climate change and air quality scenarios. A source-to-source compiler outputs a CUDA-compatible kernel by parsing the FORTRAN code generated by the Kinetic PreProcessor (KPP general analysis tool. All Rosenbrock methods that are available in the KPP numerical library are supported.Performance evaluation, using Fermi and Pascal CUDA-enabled GPU accelerators, shows achieved speed-ups of 4. 5 ×  and 20. 4 × , respectively, of the kernel execution time. A node-to-node real-world production performance comparison shows a 1. 75 ×  speed-up over the non-accelerated application using the KPP three-stage Rosenbrock solver. We provide a detailed description of the code optimizations used to improve the performance including memory optimizations, control code simplification, and reduction of idle time. The accuracy and correctness of the accelerated implementation are evaluated by comparing to the CPU-only code of the application. The median relative difference is found to be less than 0.000000001 % when comparing the output of the accelerated kernel the CPU-only code.The approach followed, including the computational workload division, and the developed GPU solver code can potentially be used as the basis for hardware acceleration of numerous geoscientific models that rely on KPP for atmospheric chemical kinetics applications.

  9. 甲烷水合物在纯水和抑制剂体系中的生成动力学%Kinetics of Methane Hydrate Formation in Pure Water and Inhibitor Containing Systems

    Institute of Scientific and Technical Information of China (English)

    裘俊红; 郭天民

    2002-01-01

    Kinetic data of methane hydrate formation in the presence of pure water, brines with single salt and mixed salts, and aqueous solutions of ethylene glycol(EG) and salt+EG were measured. A new kinetic model of hydrate formation for the methane-Fwater systems was developed based on a four-step formation mechanism and reaction kinetics approach. The proposed kinetic model predicts the kinetic behavior of methane hydrate formation in pure water with good accuracy. The feasibility of extending the kinetic model to salt(s) and EG containing systems was explored.

  10. Kinetic Typography

    DEFF Research Database (Denmark)

    van Leeuwen, Theo; Djonov, Emilia

    2014-01-01

    After discussing broad cultural drivers behind the development of kinetic typography, the chapter outlines an approach to analysing kinetic typography which is based on Halliday's theory of transitivity, as applied by Kress and Van Leeuwen to visual images.......After discussing broad cultural drivers behind the development of kinetic typography, the chapter outlines an approach to analysing kinetic typography which is based on Halliday's theory of transitivity, as applied by Kress and Van Leeuwen to visual images....

  11. The browning kinetics of the non-enzymatic browning reaction in L-ascorbic acid/basic amino acid systems

    Directory of Open Access Journals (Sweden)

    Ai-Nong YU

    Full Text Available Abstract Under the conditions of weak basis and the reaction temperature range of 110-150 °C, lysine, arginine and histidine were reacted with L-ascorbic acid at equal amount for 30-150 min, respectively and the formation of browning products was monitored with UV–vis spectrometry. The kinetic characteristics of their non-enzymatic browning reaction were investigated. The study results indicated that the non-enzymatic browning reaction of these three amino acids with L-ascorbic acid to form browning products was zero-order reaction. The apparent activation energies for the formation of browning products from L-ascorbic acid/lysine, L-ascorbic acid/arginine and L-ascorbic acid/histidine systems were 54.94, 50.08 and 35.31kJ/mol. The activation energy data indicated the degree of effects of reaction temperature on non-enzymatic browning reaction. Within the temperature range of 110-150 °C, the reaction rate of L-ascorbic acid/lysine system was the fastest one, followed by that of the L-ascorbic acid/arginine system. The reaction rate of L-ascorbic acid/histidine system was the slowest one. Based on the observed kinetic data, the formation mechanisms of browning products were proposed.

  12. Stochastic kinetic model of two component system signalling reveals all-or-none, graded and mixed mode stochastic switching responses.

    Science.gov (United States)

    Kierzek, Andrzej M; Zhou, Lu; Wanner, Barry L

    2010-03-01

    Two-component systems (TCSs) are prevalent signal transduction systems in bacteria that control innumerable adaptive responses to environmental cues and host-pathogen interactions. We constructed a detailed stochastic kinetic model of two component signalling based on published data. Our model has been validated with flow cytometry data and used to examine reporter gene expression in response to extracellular signal strength. The model shows that, depending on the actual kinetic parameters, TCSs exhibit all-or-none, graded or mixed mode responses. In accordance with other studies, positively autoregulated TCSs exhibit all-or-none responses. Unexpectedly, our model revealed that TCSs lacking a positive feedback loop exhibit not only graded but also mixed mode responses, in which variation of the signal strength alters the level of gene expression in induced cells while the regulated gene continues to be expressed at the basal level in a substantial fraction of cells. The graded response of the TCS changes to mixed mode response by an increase of the translation initiation rate of the histidine kinase. Thus, a TCS is an evolvable design pattern capable of implementing deterministic regulation and stochastic switches associated with both graded and threshold responses. This has implications for understanding the emergence of population diversity in pathogenic bacteria and the design of genetic circuits in synthetic biology applications. The model is available in systems biology markup language (SBML) and systems biology graphical notation (SBGN) formats and can be used as a component of large-scale biochemical reaction network models.

  13. Thermal hysteresis kinetic effects of spin crossover nanoparticulated systems studied by FORC diagram method on an Ising-like model

    Energy Technology Data Exchange (ETDEWEB)

    Atitoaie, Alexandru, E-mail: atitoaie@phys-iasi.ro [Department. of Physics, “Alexandru Ioan Cuza” University, 700506 Iasi (Romania); National Institute of Research and Development for Technical Physics, Iasi (Romania); Stoleriu, Laurentiu [Department. of Physics, “Alexandru Ioan Cuza” University, 700506 Iasi (Romania); Tanasa, Radu [Department. of Physics, “Alexandru Ioan Cuza” University, 700506 Iasi (Romania); Department of Engineering, University of Cambridge, CB2 1PZ Cambridge (United Kingdom); Stancu, Alexandru; Enachescu, Cristian [Department. of Physics, “Alexandru Ioan Cuza” University, 700506 Iasi (Romania)

    2016-04-01

    The scientific community is manifesting a high research interest on spin crossover compounds and their recently synthesized nanoparticles, due to their various appealing properties, such as the bistability between a diamagnetic low spin state and a paramagnetic high spin state (HS), inter-switchable by temperature or pressure changes, light irradiation or magnetic field. The utility of these compounds showing hysteresis covers a broad area of applications, from the development of more efficient designs of temperature and pressure sensors to automotive and aeronautic industries and even a new type of molecular actuators. We are proposing in this work a study regarding the kinetic effects and the distribution of reversible and irreversible components on the thermal hysteresis of spin crossover nanoparticulated systems. We are considering here tridimensional systems with different sizes and also systems of nanoparticles with a Gaussian size distribution. The correlations between the kinetics of the thermal hysteresis, the distributions of sizes and intermolecular interactions and the transition temperature distributions were established by using the FORC (First Order Reversal Curves) method using a Monte Carlo technique within an Ising-like system.

  14. Kinetic buffers.

    Science.gov (United States)

    Alibrandi, Giuseppe; Fabbrizzi, Luigi; Licchelli, Maurizio; Puglisi, Antonio

    2015-01-12

    This paper proposes a new type of molecular device that is able to act as an inverse proton sponge to slowly decrease the pH inside a reaction vessel. This makes the automatic monitoring of the concentration of pH-sensitive systems possible. The device is a composite formed of an alkyl chloride, which kinetically produces acidity, and a buffer that thermodynamically modulates the variation in pH value. Profiles of pH versus time (pH-t plots) have been generated under various experimental conditions by computer simulation, and the device has been tested by carrying out automatic spectrophotometric titrations, without using an autoburette. To underline the wide variety of possible applications, this new system has been used to realize and monitor HCl uptake by a di-copper(II) bistren complex in a single run, in a completely automatic experiment. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics.

    Science.gov (United States)

    Ashraf, Chowdhury; van Duin, Adri C T

    2017-02-09

    A detailed insight of key reactive events related to oxidation and pyrolysis of hydrocarbon fuels further enhances our understanding of combustion chemistry. Though comprehensive kinetic models are available for smaller hydrocarbons (typically C3 or lower), developing and validating reaction mechanisms for larger hydrocarbons is a daunting task, due to the complexity of their reaction networks. The ReaxFF method provides an attractive computational method to obtain reaction kinetics for complex fuel and fuel mixtures, providing an accuracy approaching ab-initio-based methods but with a significantly lower computational expense. The development of the first ReaxFF combustion force field by Chenoweth et al. (CHO-2008 parameter set) in 2008 has opened new avenues for researchers to investigate combustion chemistry from the atomistic level. In this article, we seek to address two issues with the CHO-2008 ReaxFF description. While the CHO-2008 description has achieved significant popularity for studying large hydrocarbon combustion, it fails to accurately describe the chemistry of small hydrocarbon oxidation, especially conversion of CO2 from CO, which is highly relevant to syngas combustion. Additionally, the CHO-2008 description was obtained faster than expected H abstraction by O2 from hydrocarbons, thus underestimating the oxidation initiation temperature. In this study, we seek to systemically improve the CHO-2008 description and validate it for these cases. Additionally, our aim was to retain the accuracy of the 2008 description for larger hydrocarbons and provide similar quality results. Thus, we expanded the ReaxFF CHO-2008 DFT-based training set by including reactions and transition state structures relevant to the syngas and oxidation initiation pathways and retrained the parameters. To validate the quality of our force field, we performed high-temperature NVT-MD simulations to study oxidation and pyrolysis of four different hydrocarbon fuels, namely, syngas

  16. Hydrocarbon Rocket Technology Impact Forecasting

    Science.gov (United States)

    Stuber, Eric; Prasadh, Nishant; Edwards, Stephen; Mavris, Dimitri N.

    2012-01-01

    Ever since the Apollo program ended, the development of launch propulsion systems in the US has fallen drastically, with only two new booster engine developments, the SSME and the RS-68, occurring in the past few decades.1 In recent years, however, there has been an increased interest in pursuing more effective launch propulsion technologies in the U.S., exemplified by the NASA Office of the Chief Technologist s inclusion of Launch Propulsion Systems as the first technological area in the Space Technology Roadmaps2. One area of particular interest to both government agencies and commercial entities has been the development of hydrocarbon engines; NASA and the Air Force Research Lab3 have expressed interest in the use of hydrocarbon fuels for their respective SLS Booster and Reusable Booster System concepts, and two major commercially-developed launch vehicles SpaceX s Falcon 9 and Orbital Sciences Antares feature engines that use RP-1 kerosene fuel. Compared to engines powered by liquid hydrogen, hydrocarbon-fueled engines have a greater propellant density (usually resulting in a lighter overall engine), produce greater propulsive force, possess easier fuel handling and loading, and for reusable vehicle concepts can provide a shorter turnaround time between launches. These benefits suggest that a hydrocarbon-fueled launch vehicle would allow for a cheap and frequent means of access to space.1 However, the time and money required for the development of a new engine still presents a major challenge. Long and costly design, development, testing and evaluation (DDT&E) programs underscore the importance of identifying critical technologies and prioritizing investment efforts. Trade studies must be performed on engine concepts examining the affordability, operability, and reliability of each concept, and quantifying the impacts of proposed technologies. These studies can be performed through use of the Technology Impact Forecasting (TIF) method. The Technology Impact

  17. Chemical Kinetic Modeling of Biofuel Combustion

    Science.gov (United States)

    Sarathy, Subram Maniam

    Bioalcohols, such as bioethanol and biobutanol, are suitable replacements for gasoline, while biodiesel can replace petroleum diesel. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This study's contribution is experimentally validated chemical kinetic combustion mechanisms for biobutanol and biodiesel. Fundamental combustion data and chemical kinetic mechanisms are presented and discussed to improve our understanding of biofuel combustion. The net environmental impact of biobutanol (i.e., n-butanol) has not been studied extensively, so this study first assesses the sustainability of n-butanol derived from corn. The results indicate that technical advances in fuel production are required before commercializing biobutanol. The primary contribution of this research is new experimental data and a novel chemical kinetic mechanism for n-butanol combustion. The results indicate that under the given experimental conditions, n-butanol is consumed primarily via abstraction of hydrogen atoms to produce fuel radical molecules, which subsequently decompose to smaller hydrocarbon and oxygenated species. The hydroxyl moiety in n-butanol results in the direct production of the oxygenated species such as butanal, acetaldehyde, and formaldehyde. The formation of these compounds sequesters carbon from forming soot precursors, but they may introduce other adverse environmental and health effects. Biodiesel is a mixture of long chain fatty acid methyl esters derived from fats and oils. This research study presents high quality experimental data for one large fatty acid methyl ester, methyl decanoate, and models its combustion using an improved skeletal mechanism. The results indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which ultimately lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular

  18. Application of a fiber-optic NIR-EFA sensor system for in situ monitoring of aromatic hydrocarbons in contaminated groundwater.

    Science.gov (United States)

    Buerck, J; Roth, S; Kraemer, K; Scholz, M; Klaas, N

    2001-05-07

    Interaction of analyte molecules with the evanescent wave of light guided in optical fibers is among the most promising novel sensing schemes that can be applied for environmental monitoring and on-line process analysis. By combining this measuring principle with the solid-phase extraction of analyte molecules into the polymer cladding of a fiber, it is possible to perform direct absorption measurements in the cladding, if the fiber is adapted to a conventional spectrometer/photometer. A big advantage of this arrangement is that the measurement is scarcely disturbed by matrix effects (background absorption of water in IR measurements, stray light due to turbidity in the sample). By using near-infrared (NIR) evanescent field absorption (EFA) measurements in quartz glass fibers coated with a hydrophobic silicone membrane it is possible to design and construct sensors for monitoring apolar hydrocarbons (HCs) in aqueous matrices.The paper presents a fiber-optic sensor system for the determination of aromatic HCs in groundwater or industrial wastewater. Generally, this instrument is suitable for quantitative in situ monitoring of pollutants such as aromatic solvents, fuels, mineral oils or chlorinated HCs with relatively low water saturation solubility (typically between 0.01 and 10 g l(-1)). The sensor probe is connected via all-silica fibers to a filter photometer developed at the IFIA, thus, allowing even remote analysis in a monitoring well. This portable instrument provides a total concentration signal of the organic compounds extracted into the fiber cladding by measuring the integral absorption at the 1st C--H overtone bands in the NIR spectral range. In situ measurements with the sensor system were performed in a groundwater circulation well at the VEGAS research facility of the University of Stuttgart (Germany). The NIR-EFA sensor system was tested within the frame of an experiment that was carried through in a tank containing sandy gravel with a groundwater

  19. Kinetic parameters of oscillating reaction of amino acid-BrO-3-Mn2+-H2SO4-acetone system

    Institute of Scientific and Technical Information of China (English)

    LI Zongxiao; YUAN Chunlan; NIE Fei

    2005-01-01

    The oscillating behavior of thirteen amino acids [leucine (Leu), threonine (Thr), arginine (Arg), lysine (Lys), histidine (His), alanine (Ala), glutamine (Glu), glycine (Gly), methionine (Met), cystine (Cys), tryptophan (Trp), serine (Ser) and tyrosine (Tyr)] in amino acid--Mn2+-H2SO4-acetone system is studied by using a potentiometric determination. With the help of the oscillatory induction period and oscillation period obtained by the oscillating wave, and Arrhenius equation, the kinetic parameters [the apparent activation energy (E) and pre-exponential constant (A)] and rate constant (k) of the above-mentioned oscillating reaction are estimated.

  20. Traveling waves in a reaction-diffusion system: Diffusion with finite velocity and Kolmogorov-Petrovskii-Piskunov kinetics

    Science.gov (United States)

    Fedotov, Sergei

    1998-10-01

    An asymptotic method is presented for the analysis of the traveling waves in the one-dimensional reaction-diffusion system with the diffusion with a finite velocity and Kolmogorov-Petrovskii-Piskunov kinetics. The analysis makes use of the path-integral approach, scaling procedure, and the singular perturbation techniques involving the large deviations theory for the Poisson random walk. The exact formula for the position and speed of reaction front is derived. It is found that the reaction front dynamics is formally associated with the relativistic Hamiltonian/Lagrangian mechanics.

  1. Buprenorphine kinetics.

    Science.gov (United States)

    Bullingham, R E; McQuay, H J; Moore, A; Bennett, M R

    1980-11-01

    Buprenorphine kinetics was determined in surgical patients using radioimmunoassay. Buprenorphine was measured in the plasma of 24 patients who had received 0.3 mg buprenorphine intraoperatively. After 3 hr 10 of these patients then received a further 0.3 mg buprenorphine intravenously for postoperative pain relief, and 11 patients were given 0.3 mg intramuscularly; again, plasma levels were measured for 3 hr. The data fitted closely to a triexponential decay curve. There was a very fast initial phase, with a half-life (t1/2) of 2 min. The terminal t1/2 was slow, approximately 3 hr. Comparison of the kinetics of the same patient, awake and anesthetized, showed that the clearance was significantly lower in the anesthetized state. A notable feature of the drug given intramuscularly is rapid systemic availability, so that peaks are obtained in 2 to 5 min, and in 10 min the resulting levels are the same as for the intravenous and intramuscular routes.

  2. Development of separation systems for polynuclear aromatic hydrocarbon environmental contaminants using micellar electrokinetic chromatography with molecular micelles and free zone electrophoresis.

    Science.gov (United States)

    Moy, T W; Ferguson, P L; Grange, A H; Matchett, W H; Kelliher, V A; Brumley, W C; Glassman, J; Farley, J W

    1998-09-01

    Of four systems available from the literature, based on cyclodextrins, dioctylsulfosuccinate, bile salts, and molecular micelles consisting of oligomers of undecylenic acid, the most successful separation system in our hands is based on the molecular micelles, oligomers of sodium undecylenic acid (OSUA). We have employed organic additives of acetonitrile, acetone, and tetrahydrofuran in achieving separations of polyaromatic hydrocarbons (PNAs) using molecular micelles. Generally, successful separations are achieved with 20-40% composition as the organic additive in an 8 mM borate buffer. We separated 16 PNAs with 20% tetrahydrofuran in a system of 8 mM borate and 0.125 g/10 mL (ca. 6.25 mM) of OSUA. Typical extracts of environmental samples contain additional analytes besides the typical 16 target compounds. Among these are the nitrogen-containing aromatics that can act as cations under conditions of low pH and additional compounds that can act as anions under basic conditions in free-zone electrophoresis. These additional classes of analytes are separated by capillary zone electrophoresis/laser-induced fluorescence detection using a frequency-doubled laser operated at 257 nm.

  3. Thermodynamics of organic mixtures containing amines. X. Phase equilibria for binary systems formed by imidazoles and hydrocarbons: Experimental data and modelling using DISQUAC

    Energy Technology Data Exchange (ETDEWEB)

    Domanska, Urszula; Zawadzki, Maciej [Physical Chemistry Division, Faculty of Chemistry, Warsaw University of Technology, 00-664 Warsaw (Poland); Gonzalez, Juan Antonio, E-mail: jagl@termo.uva.e [G.E.T.E.F., Grupo Especializado en Termodinamica de Equilibrio entre Fases, Departamento de Fisica Aplicada, Facultad de Ciencias, Universidad de Valladolid, E-47071, Valladolid (Spain)

    2010-04-15

    (Solid + liquid) equilibrium (SLE) temperatures have been determined using a dynamic method for the systems (1H-imidazole, + benzene, + toluene, + hexane, or + cyclohexane; 1-methylimidazole + benzene, or + toluene, 2-methyl-1H-imidazole + benzene, + toluene, or + cyclohexane, and benzimidazole + benzene). In addition (liquid + liquid) equilibrium (LLE) temperatures have been obtained using a cloud point method for (1H-imidazole, + hexane, or + cyclohexane; 1-methylimidazole + toluene, and 2-methyl-1H-imidazole + cyclohexane). The measured systems show positive deviations from the Raoult's law, due to strong dipolar interactions between amine molecules related to the high dipole moment of imidazoles. On the other hand, DISQUAC interaction parameters for the contacts present in these solutions and for the amine/hydroxyl contacts in (1H-imidazole + 1-alkanol) mixtures have been determined. The model correctly represents the available data for the examined systems. Deviations between experimental and calculated SLE temperatures are similar to those obtained using the Wilson or NRTL equations, or the UNIQUAC association solution model. The quasichemical interaction parameters are the same for mixtures containing 1H-imidazole, 1-methylimidazole, or 2-methyl-1H-imidazole and hydrocarbons. This may be interpreted assuming that they are members of a homologous series. Benzimidazole behaves differently.

  4. Exact relativistic kinetic theory of an electron beam-plasma system: hierarchy of the competing modes in the system parameter space

    OpenAIRE

    Bret, A.; Gremillet, L; Benisti, D.; Lefebvre, E.

    2008-01-01

    Besides being one of the most fundamental basic issues of plasma physics, the stability analysis of an electron beam-plasma system is of critical relevance in many areas of physics. Surprisingly, decades of extensive investigation had not yet resulted in a realistic unified picture of the multidimensional unstable spectrum within a fully relativistic and kinetic framework. All attempts made so far in this direction were indeed restricted to simplistic distribution functions and/or did not aim...

  5. Kinetic study of the prehydrolysis of bagasse pith with hydrochloric acid in an agitated system

    Energy Technology Data Exchange (ETDEWEB)

    Villan Guerra, J.; Iglesias, R.G.; Lopez Planes, R.

    1981-01-01

    The hydrolysis of bagasse pith at 90-100 degrees with 0.25 N HCl gave sugar in 22% yield after 120 min. With 0.5 N HCl, the yield was 28% after 240 min. The specific constants of pentosan decomposition and of sugar formation were calculated, and the kinetic parameters (frequency factor, activation energy, and order of acid concentration) were determined. The pentosan decomposition constants were higher and the activation energies lower than literature values for hydrolysis with H/sub 2/SO/sub 4/.

  6. Thraustochytrid protists degrade hydrocarbons

    Digital Repository Service at National Institute of Oceanography (India)

    Raikar, M.T.; Raghukumar, S.; Vani, V.; David, J.J.; Chandramohan, D.

    Although thraustochytrid protists are known to be of widespread occurrence in the sea, their hydrocarbon-degrading abilities have never been investigated. We isolated thraustochytrids from coastal waters and sediments of Goa coast by enriching MPN...

  7. The biodegradation kinetics of polychlorinated biphenol in water/sediment systems; Cinetica de biodegradacion de bifenilos policlorados en sistemas agua/sedimento

    Energy Technology Data Exchange (ETDEWEB)

    Manzano Quinones, M. A.; Sales Marquez, D.; Quiroga Alonso, J. M.

    2001-07-01

    This article presents a kinetic study of the biodegradation process of a commercial mixture of polychlorinated biphenol. Aroclor 1242, in water/sediment systems using an acclimated mixed culture. The variables tested were: the sediment mass to water volume ratio (m/V), the addition of a co-substrate, the influence of biostimulation and bio increase and the addition of an ionic tensioactive. The results obtained employing the Middleton or General Bioremediation Model show that the model fits all the cases studied and makes it possible to obtain useful kinetic parameters such as the concentration of biodegradation-resistant substrate and the kinetic rate constant. (Author) 7 refs.

  8. Thermophysical properties and phase equilibria study of the binary systems {l_brace}N-hexylquinolinium bis(trifluoromethylsulfonyl)imide + aromatic hydrocarbons, or an alcohol{r_brace}

    Energy Technology Data Exchange (ETDEWEB)

    Domanska, Urszula, E-mail: ula@ch.pw.edu.p [Department of Physical Chemistry, Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw (Poland); Thermodynamic Research Unit, School of Chemical Engineering, University of KwaZulu-Natal, Howard College Campus, King George V Avenue, Durban 4001 (South Africa); Zawadzki, Maciej [Department of Physical Chemistry, Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw (Poland); Zwolinska, Magdalena [Department of Ergonomics, Laboratory of Thermal Loads, Central Institute for Labour Protection-National Research Institute, Czerniakowska 16, 00-701 Warsaw (Poland)

    2011-05-15

    Research highlights: We synthesized new ionic liquid, [HQuin][NTf{sub 2}] with low viscosity, and low density. We found high heat capacity, high enthalpy of melting and low melting temperature. HQuin][NTf{sub 2}] is proposed for possible use in the phase change materials (PCM). We examine phase equilibrium changes, SLE and LLE with hydrocarbons and alcohols. [HQuin][NTf{sub 2}] may be proposed as entrainer for the separation proceses. - Abstract: The new quinolinium ionic liquid has been synthesised as a continuation of our work with quinolinium-based ionic liquids (ILs). The work includes specific basic characterisation of synthesized compounds: N-hexylquinolinium bromide, [HQuin][Br] and N-hexylquinolinium bis{l_brace}(trifluoromethyl)sulfonyl{r_brace}imide [HQuin][NTf{sub 2}] by NMR spectra, elementary analysis and water content. The basic thermal properties of the pure [HQuin][NTf{sub 2}] i.e. melting and glass-transition temperatures, the enthalpy of fusion as well as heat capacity have been measured using a differential scanning microcalorimetry technique (DSC) and thermal analysis instrument (TA). Densities and viscosities were determined as a function of temperature. Phase equilibria for the binary systems: {l_brace}[HQuin][NTf{sub 2}]) + aromatic hydrocarbon (benzene, or toluene, or ethylbenzene, or n-propylbenzene), or an alcohol (1-butanol, or 1-hexanol, or 1-octanol, or 1-decanol){r_brace} have been determined at ambient pressure. A dynamic method was used over a broad range of mole fractions and temperatures from (270 to 320) K. For all the binary systems with benzene and alkylbenzenes, the eutectic diagrams were observed with immiscibility gap in the liquid phase beginning from (0.13 to 0.28) mole fraction of the IL with very high an upper critical solution temperature (UCST). For mixtures with alcohols, the complete miscibility was observed for 1-butanol and immiscibility with UCST in the liquid phase for the remaining alcohols. The typical

  9. Kinetic Study of Photocatalytic Degradation of Tolonium Chloride Under High Pressure Irradiation in Aquatic Buffer Systems

    Directory of Open Access Journals (Sweden)

    M. Montazerozohori

    2011-01-01

    Full Text Available Anatase titanium dioxide catalyzed photodegradation of tolonium chloride at various bufferic pH of 2, 7, 9 and 12 in aqueous solution is presented. The effect of some physicochemical parameters such as initial concentration of dye, catalyst amount and reaction time on photocatalytic degradation has been investigated in a photo-reactor cell containing high pressure mercury lamp to obtain the optimum conditions in each bufferic pH at constant temperature. A complete spectrophotometric kinetic study of tolonium chloride under high pressure irradiation at buffer media was performed. The photocatalytic degradation observed rate constants (kobs were found to be 2.90×10-3, 3.30×10-3, 3.20×10-3 and 5.20×10-3 min-1 for buffer pH of 2-12 respectively. It was found that a pseudo-first-order kinetic model based on Langmuir-Hinshelwood one is usable to photodegradation of this compound at all considered buffer pH. In addition to these, the Langmuir-Hinshelwood rate constants, kr for the titled compound at various pH are reported.

  10. Kinetic theory for systems of self-propelled particles with metric-free interactions.

    Science.gov (United States)

    Chou, Yen-Liang; Wolfe, Rylan; Ihle, Thomas

    2012-08-01

    A model of self-driven particles similar to the Vicsek model [Phys. Rev. Lett. 75, 1226 (1995)] but with metric-free interactions is studied by means of a novel Enskog-type kinetic theory. In this model, N particles of constant speed v(0) try to align their travel directions with the average direction of a fixed number of closest neighbors. At strong alignment a global flocking state forms. The alignment is defined by a stochastic rule, not by a Hamiltonian. The corresponding interactions are of genuine multibody nature. The theory is based on a Master equation in 3N-dimensional phase space, which is made tractable by means of the molecular chaos approximation. The phase diagram for the transition to collective motion is calculated and compared to direct numerical simulations. A linear stability analysis of a homogeneous ordered state is performed using the kinetic but not the hydrodynamic equations in order to achieve high accuracy. In contrast to the regular metric Vicsek-model no instabilities occur. This confirms previous direct simulations that, for Vicsek-like models with metric-free interactions, there is no formation of density bands and that the flocking transition is continuous.

  11. KINETIC AND THERMODYNAMIC STUDY ON ADSORPTION BY STARCHY MATERIALS IN THE ETHANOL-WATER SYSTEM

    Directory of Open Access Journals (Sweden)

    M.J. Carmo

    1997-09-01

    Full Text Available Improving adsorptive processes demands a constant search for new adsorbents. In the specific case of ethanol-water separation, A zeolites are successfully being used. The use of nonconventional adsorbents to substitute zeolites, mainly starchy adsorbents in virtue of their known chemical affinity water, has recently been proposed. In this work a thermodynamic and kinetic study has been undertaken on the liquid phase adsorption of water from an ethanol-water mixture using manioc starch pellets as the adsorbent. The fundamental thermodynamic data were obtained by means of the static method, using a thermostated bath at four different temperatures (25, 40, 50 and 60° C, and could be correlated by means of a semi-empirical isotherm. The kinetic data, in turn, were obtained in a finite circulating liquid bath cell, enabling the construction of uptake rate curves, whereby the influence of temperature, interstitial velocity and adsorbent mean particle size on the adsorption rate was analyzed. The effective internal diffusivities at the experimental temperatures were estimated by a pore diffusion model and the results obtained were compared with those for commercial 3A zeolite

  12. Curing kinetics, mechanism and chemorheological behavior of methanol etherified amino/novolac epoxy systems

    Directory of Open Access Journals (Sweden)

    S. F. Zhao

    2014-02-01

    Full Text Available The curing kinetics and mechanism of epoxy novolac resin (DEN and modified epoxy novolac resin (MDEN with methanol etherified amino resin were studied by means of differential scanning calorimetry (DSC, Fourier transforminfrared (FT-IR spectroscopy and chemorheological analysis. Their kinetics parameters and models of the curing were examined utilizing isoconversional methods, Flynn-Wall-Ozawa and Friedman methods. For the DEN mixture, its average activation energy (Ea was 71.05 kJ/mol and the autocatalytic model was established to describe the curing reaction. The MDEN mixture exhibited three dominant curing processes, termed as reaction 1, reaction 2 and reaction 3; and their Ea were 70.05, 106.55 and 101.91 kJ/mol, respectively. Besides, Ea of reaction 1 was similar to that of DEN mixture, while Ea of reactions 2 and 3 corresponded to that of the etherification reaction between hydroxyl and epoxide group. Moreover, these three dominant reactions were nth order in nature. Furthermore, their curing mechanisms were proposed from the results of DSC and FTIR. The chemorheological behavior was also investigated to obtain better plastics products via optimizing the processing schedules.

  13. AROMATIC AND HETEROCYCLIC NITRILES AND THEIR POLYMERS XVI. THE POLYMERIZATION KINETICS OF 4,4'-BIPHENYLDICARBONITRILE CATALYZED BY LEWIS ACID-METAL SYSTEM

    Institute of Scientific and Technical Information of China (English)

    SUN Luying; HUANG Zhitang

    1990-01-01

    The polymerization kinetics of 4,4 '-biphenyldicarbonitrile using cuprous chloride-zinc system as catafyst was investigated .the concentration of unreacted cyano group was measured by infrared spectroscopic analysis using potassium ferricyanide as the internal reference. It was found that the polymerization rate is directly proportional to the concentrations ofcyano group, cuprous chloride and zinc, and the activation energy of the polymerization is as low as 18.4 KJ/mol. In addition, the other kinetics parameters were obtained and discussed.

  14. Abnormal pressure in hydrocarbon environments

    Science.gov (United States)

    Law, B.E.; Spencer, C.W.

    1998-01-01

    Abnormal pressures, pressures above or below hydrostatic pressures, occur on all continents in a wide range of geological conditions. According to a survey of published literature on abnormal pressures, compaction disequilibrium and hydrocarbon generation are the two most commonly cited causes of abnormally high pressure in petroleum provinces. In young (Tertiary) deltaic sequences, compaction disequilibrium is the dominant cause of abnormal pressure. In older (pre-Tertiary) lithified rocks, hydrocarbon generation, aquathermal expansion, and tectonics are most often cited as the causes of abnormal pressure. The association of abnormal pressures with hydrocarbon accumulations is statistically significant. Within abnormally pressured reservoirs, empirical evidence indicates that the bulk of economically recoverable oil and gas occurs in reservoirs with pressure gradients less than 0.75 psi/ft (17.4 kPa/m) and there is very little production potential from reservoirs that exceed 0.85 psi/ft (19.6 kPa/m). Abnormally pressured rocks are also commonly associated with unconventional gas accumulations where the pressuring phase is gas of either a thermal or microbial origin. In underpressured, thermally mature rocks, the affected reservoirs have most often experienced a significant cooling history and probably evolved from an originally overpressured system.

  15. Dioxygen oxidation of hydrocarbons by a methane monooxygenase-like system: diiron complex-O2-Zn/HOAc-MV2+

    Institute of Scientific and Technical Information of China (English)

    魏俊发; 何地平; 俞贤达

    1999-01-01

    The activation of dioxygen and incorporation into hydrocarbons have been achieved under mild conditions by a methane monooxygenase (MMO)-like system using a dinuclear iron complex [Fe2Dhist(OAc)2]BPh4·3H2O as the model complex, zinc powder as the electron donor, HOAc as the proton source and methylviologen as the electron transfer agent. The results show that styrene is oxygenated predominantly to styrene oxide (1 396 mol/100 mol of the Fe2 complex), benzaldehyde (16160) and acetophenone (986), and cyclohexane to cyclohexanol (9370) and cyclohexanone (2670). EPR studies indicate that the hypervalent ironoxo spiecs FeⅣFeⅣ(?)O, derived from FeⅢFeⅢ core via reduction, O2-binding and protonation, is the active intermediate which inserts the activated oxygen atom into C(?)C or C—H bond giving each product. The system closely resembles MMO and its close relative hemerythrin in the aspects of reaction phenomena, EPR characteristics and product distributions. The Mn2 analog cmplex、Fe-Zn hetero

  16. Elementary kinetic modelling applied to solid oxide fuel cell pattern anodes and a direct flame fuel cell system

    Energy Technology Data Exchange (ETDEWEB)

    Vogler, Marcel

    2009-05-27

    In the course of this thesis a model for the prediction of polarisation characteristics of solid oxide fuel cells (SOFC) was developed. The model is based on an elementary kinetic description of electrochemical reactions and the fundamental conservation principles of mass and energy. The model allows to predict the current-voltage relation of an SOFC and offers ideal possibilities for model validation. The aim of this thesis is the identification of rate-limiting processes and the determination of the elementary pathway during charge transfer. The numerical simulation of experiments with model anodes allowed to identify a hydrogen transfer to be the most probable charge-transfer reaction and revealed the influence of diffusive transport. Applying the hydrogen oxidation kinetics to the direct flame fuel cell system (DFFC) showed that electrochemical oxidation of CO is possible based on the same mechanism. Based on the quantification of loss processes in the DFFC system, improvements on cell design, predicting 80% increase of efficiency, were proposed. (orig.)

  17. Kinetic analysis of phenol, thiocyanate and ammonia-nitrogen removals in an anaerobic-anoxic-aerobic moving bed bioreactor system

    Energy Technology Data Exchange (ETDEWEB)

    Sahariah, Biju Prava [Centre for the Environment, Indian Institute of Technology Guwahati, Assam 781039 (India); Chakraborty, Saswati, E-mail: chakraborty_saswati@hotmail.com [Department of Civil Engineering, Indian Institute of Technology Guwahati, Assam 781039 (India)

    2011-06-15

    A simulated wastewater containing phenol (2500 mg/L), thiocyanate and ammonia-nitrogen (500 mg/L) was treated in an anaerobic (R1)-anoxic (R2)-aerobic (R3) moving bed biofilm reactor system at different hydraulic retention time (HRT) intervals (total HRT 3-8 days, R1: 1.5-4 days; R2: 0.75-2 days and R3: 0.75-2 days) and feed thiocyanate (SCN{sup -}) concentrations (110-600 mg/L) to determine substrate removal kinetics. In R1, phenol and COD reduction and specific methanogenic activity were inhibited due to the increase of SCN{sup -} in feed. Bhatia et al. model having inbuilt provision of process inhibition described the kinetics of COD and phenol utilization with maximum utilization rates of 0.398 day{sup -1} and 0.486 day{sup -1}, respectively. In R2 and R3 modified Stover-Kincannon model was suitable to describe substrate utilization. In R2 respective maximum SCN{sup -}, phenol, COD and NO{sub 3}{sup -}N utilization rates were 0.23, 5.28, 37.7 and 11.82 g/L day, respectively. In aerobic reactor R3, COD, SCN{sup -} and NH{sub 4}{sup +}-N removal rates were, respectively, 10.53, 1.89, and 2.17 g/L day. The minimum total HRT of three-stage system was recommended as 4 days.

  18. Discrete kinetic and lattice Boltzmann formulations for reaction cross-diffusion systems and their hyperbolic extensions in chemotaxis

    Science.gov (United States)

    Dellar, Paul

    2016-11-01

    We present discrete kinetic and lattice Boltzmann formulations for reaction cross-diffusion systems, as commonly used to model microbiological chemotaxis and macroscopic predator-prey interactions, and their hyperbolic extensions with fluid-like persistence terms. For example, the canonical Patlak-Keller-Segal model for chemotaxis involves a flux of cells up the gradient of a chemical secreted by the cells, in addition to the usual down-gradient diffusive fluxes. Existing lattice Boltzmann approaches for such systems use finite difference approximations to compute the flux of cells due to the chemical gradient. The resulting coupling between, and necessary synchronisation of the evolution of, adjacent grid points greatly complicates boundary conditions, and efficient implementation on graphical processing units (GPUs). We present a kinetic formulation using cross-collisions between bases of moments for the two sets of distribution functions to couple the fluxes of the two species, from which we construct lattice Boltzmann algorithms using second-order Strang splitting. We demonstrate an efficient GPU implementation, and verify second-order spatial convergence towards spectral solutions for benchmark problems such as the finite-time blow-up in the Patlak-Keller-Segal model.

  19. Meshwork-carpet type hydrocarbon reservoir transportation system in Junggar Basin%准噶尔盆地网毯式油气成藏输导体系

    Institute of Scientific and Technical Information of China (English)

    刘桠颖; 徐怀民; 姚卫江; 刘楼军

    2011-01-01

    利用输导体地质综合研究方法,以断层、砂体及断—砂组合关系分析为基础,对准噶尔盆地白垩系油气成藏体系进行研究,分析网毯式油气成藏体系输导体的特征及分布.结果表明:按照输导体与毯状仓储层中底砾岩的接触关系,可建立3类9型输导体样式,包括上沟通型、下沟通型、自沟通型、内沟通型断裂输导体,沟通型、未沟通型不整合面输导体,上沟通型、下沟通型、内沟通型砂体连通输导体;不同类型的输导体组合出“Y”型输导模式、“T”型输导模式、“H”型输导模式;输导体在仓储层的“成毯”和“溢散”过程中起到关键作用;复杂的网状输导体系控制了研究区油气藏的形成、分类及分布特征.%Using the the geological comprehensive study method of transportation system, the hydrocarbon accumulation system of Cretaceous in Junggar Basin was studied based on fault, sand body and matching relationship of sand-fault. The characteristics and the spatial distribution of transportation system of meshwork-carpet type hydrocarbon reservoir system were analyzed. The results show that three classes and nine types of conductor department styles are defined according t6 the contact relationship between elements of transportation systems and basal conglomerate of storage layer. It includes upper-connected type, down-connected type, all-connected type and inner-connected type of fault transportation system, connected type and non-connected type of unconformity transportation system as well as upper-connected type, down-connected type and inner-connected type of sand body connected transportation system. Different types of transportation combinations make three transportation models of oil and gas about "Y" type model, "T" type model, and "H" type model. Transportation system plays a key role in the process of making carpet and diffusion in storage layer. Reticular and complex transportation

  20. Contribution of cyanobacterial alkane production to the ocean hydrocarbon cycle.

    Science.gov (United States)

    Lea-Smith, David J; Biller, Steven J; Davey, Matthew P; Cotton, Charles A R; Perez Sepulveda, Blanca M; Turchyn, Alexandra V; Scanlan, David J; Smith, Alison G; Chisholm, Sallie W; Howe, Christopher J

    2015-11-03

    Hydrocarbons are ubiquitous in the ocean, where alkanes such as pentadecane and heptadecane can be found even in waters minimally polluted with crude oil. Populations of hydrocarbon-degrading bacteria, which are responsible for the turnover of these compounds, are also found throughout marine systems, including in unpolluted waters. These observations suggest the existence of an unknown and widespread source of hydrocarbons in the oceans. Here, we report that strains of the two most abundant marine cyanobacteria, Prochlorococcus and Synechococcus, produce and accumulate hydrocarbons, predominantly C15 and C17 alkanes, between 0.022 and 0.368% of dry cell weight. Based on global population sizes and turnover rates, we estimate that these species have the capacity to produce 2-540 pg alkanes per mL per day, which translates into a global ocean yield of ∼ 308-771 million tons of hydrocarbons annually. We also demonstrate that both obligate and facultative marine hydrocarbon-degrading bacteria can consume cyanobacterial alkanes, which likely prevents these hydrocarbons from accumulating in the environment. Our findings implicate cyanobacteria and hydrocarbon degraders as key players in a notable internal hydrocarbon cycle within the upper ocean, where alkanes are continually produced and subsequently consumed within days. Furthermore we show that cyanobacterial alkane production is likely sufficient to sustain populations of hydrocarbon-degrading bacteria, whose abundances can rapidly expand upon localized release of crude oil from natural seepage and human activities.

  1. Transferable Tight-Binding Potential for Hydrocarbons

    CERN Document Server

    Wang, Y; Wang, Yang

    1994-01-01

    A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which has been fitted to small hydrocarbons and radicals. Transferability to other higher hydrocarbons were tested by comparison with ab initio calculations and experimental data. The potential can correctly reproduce changes in the electronic configuration as a function of the local bonding geometry around each carbon atom. This type of potential is well suited for computer simulations of covalently bonded systems in both gas-phase and condensed-phase systems.

  2. Thermal kinetic inductance detector

    Energy Technology Data Exchange (ETDEWEB)

    Cecil, Thomas; Gades, Lisa; Miceli, Antonio; Quaranta, Orlando

    2016-12-20

    A microcalorimeter for radiation detection that uses superconducting kinetic inductance resonators as the thermometers. The detector is frequency-multiplexed which enables detector systems with a large number of pixels.

  3. Hazardous Waste Management System - Identification and Listing of Hazardous Waste - Toxicity Characteristic - Hydrocarbon Recovery Operations - Federal Register Notice, April 2, 1991

    Science.gov (United States)

    Proposal to extend the compliance date for the Toxicity Characteristic until January 25, 1993 for produced groundwater from free phase hydrocarbon recovery operations at certain petroleum industry sites-namely, refineries, marketing terminals, bulk plants.

  4. Action des copolymères éthylène-acétate de vinyle sur la cinétique de nucléation et de croissance des n-paraffines n milieu hydrocarbure. Effect of Vinyl Ethyleneacetate Copolymers on the Nucleation and Growth Kinetics of N-Paraffins in a Hydrocarbon Medium.

    Directory of Open Access Journals (Sweden)

    Petinelli J. C.

    2006-11-01

    Full Text Available On cherche à mettre en évidence le mode d'action des copolymères éthylène-acétate de vinyle sur la cinétique de cristallisation des n-paraffines en milieu hydro-carbure. On s'attache, notamment, à déterminer si l'efficacité de ces additifs est peu ou prou influencée par le nombre de motifs non paraffiniques contenus dans leur chaîne.On décrit deux montages expérimentaux, l'un permettant d'étudier la cinétique de nucléation, l'autre la cinétique de croissance en solution. On observe, grâce à ces deux dispositifs, que la fréquence de germination tridimensionnelle et la vitesse de croissance des n-paraffines diminuent quand la concentration d'acétate de vinyle dans la solution augmente.On établit une relation entre le taux d'acétate de vinyle de la chaîne des copo-lymères et leur efficacité à retarder la cinétique de nucléation. La cinétique de croissance est discutée. On montre l'adsorption très forte de ces additifs sur les faces des cristaux et que le copolymère le plus riche en groupes acétate de vinyle est celui qui retarde le plus la cinétique de nucléation et de croissance des n- paraffines. An effort is made ta détermine how vinyl ethyleneacetate copolymers effect thé crystallization kinetics of n-paraffins in a hydrocarbon medium. In particular, research was done ta see if thé effectiveness of such additives is in thé least bit influenced by thé number of non-paraffinic patterns contained in their chain.Two expérimental assemblies are described, one for investigating nucléation kinetics, thé other growth kinetics in solution. These two devices are used ta observe thot thé theee-dimensional germination fréquency and growth rate of n-paraffins decrease as thé vinyl-acétate concentration in thé solution increases.A relationship is established between thé vinyl-acétate ratio of thé copolymer chain and thé effectiveness of thé copolymer in delaying thé nucléation kinetics. Growth kinetics

  5. Schelling segregation in an open city: a kinetically constrained Blume-Emery-Griffiths spin-1 system

    CERN Document Server

    Gauvin, L; Vannimenus, J

    2010-01-01

    In the 70's Schelling introduced a multi-agent model to describe the segregation dynamics that may occur with individuals having only weak preferences for 'similar' neighbors. Recently variants of this model have been discussed, in particular with emphasis on the links with statistical physics models. Whereas these models consider a fixed number of agents moving on a lattice, here we present a version allowing for exchanges with an external reservoir of agents. The density of agents is controlled by a parameter which can be viewed as measuring the attractiveness of the city-lattice. This model is directly related to the Blume Emery Griffiths (BEG) spin-1 model at zero temperature, with kinetic constraints. These constraints lead to a new variety of "phases" whose main features are the characteristics of the interfaces between clusters of different agents. The domains of existence of each type of interface are obtained analytically as well as numerically. These interfaces may completely isolate the agents lead...

  6. Whole body and cardiac metaiodobenzylguanidine kinetics in Parkinson disease and multiple system atrophy: implications for the diagnostic role of imaging.

    Science.gov (United States)

    Marini, Cecilia; Bandettini di Poggio, Monica; Pomposelli, Elena; Marchese, Roberta; Nobili, Flavio; Morbelli, Silvia D; Villa, Giuseppe; Abbruzzese, Giovanni; Sambuceti, Gianmario

    2010-05-01

    This study investigates whether combined analysis of I-123 metaiodobenzylguanidine (MIBG) kinetics in the heart and in the whole body can improve the accuracy of differential diagnosis between idiopathic Parkinson disease (PD) and a Parkinson variant of multiple system atrophy (MSA-P). A total of 30 patients with clinical suspicion of PD (n = 16) or MSA-P (n = 14) underwent MIBG whole-body planar imaging. Final diagnosis was confirmed at follow-up. Images were collected 30 minutes and 4 hours after tracer injection. Myocardial uptake was evaluated by measuring heart/mediastinum (H/M) ratio and the percent fraction of the injected dose retained by the heart (calculated by whole-body counts). Tracer washout was measured from both the heart and the whole body. H/M ratio was lower in PD than in MSA-P at early imaging (1.32 +/- 0.21 vs. 1.81 +/- 0.46, respectively, P < 0.01), although a large overlap in individual data was observed. By contrast, % of injected dose taken up by the heart documented a large difference between PD and MSA-P (0.97% +/- 0.51% vs. 1.91% +/- 0.66% of the dose, P < 0.01), and a very small overlap in individual values. There was no difference in the heart washout between the 2 Groups (31% +/- 13% vs. 32% +/- 15%, P = 0.9), while tracer loss from the whole body was higher in PD than in MSA-P (29% +/- 12% vs. 19% +/- 10%, P < 0.01). PD and its correlated global postganglionic dysfunction alter MIBG kinetics in the heart and in the whole body. Image analysis accounting for tracer kinetics in the whole body may improve the diagnostic accuracy of this test in patients with suspected PD or MSA-P.

  7. Kinetics of myosin light chain kinase activation of smooth muscle myosin in an in vitro model system.

    Science.gov (United States)

    Hong, Feng; Facemyer, Kevin C; Carter, Michael S; Jackson, Del R; Haldeman, Brian D; Ruana, Nick; Sutherland, Cindy; Walsh, Michael P; Cremo, Christine R; Baker, Josh E

    2013-11-26

    During activation of smooth muscle contraction, one myosin light chain kinase (MLCK) molecule rapidly phosphorylates many smooth muscle myosin (SMM) molecules, suggesting that muscle activation rates are influenced by the kinetics of MLCK-SMM interactions. To determine the rate-limiting step underlying activation of SMM by MLCK, we measured the kinetics of calcium-calmodulin (Ca²⁺CaM)-MLCK-mediated SMM phosphorylation and the corresponding initiation of SMM-based F-actin motility in an in vitro system with SMM attached to a coverslip surface. Fitting the time course of SMM phosphorylation to a kinetic model gave an initial phosphorylation rate, kp(o), of ~1.17 heads s⁻¹ MLCK⁻¹. Also, we measured the dwell time of single streptavidin-coated quantum dot-labeled MLCK molecules interacting with surface-attached SMM and phosphorylated SMM using total internal reflection fluorescence microscopy. From these data, the dissociation rate constant from phosphorylated SMM was 0.80 s⁻¹, which was similar to the kp(o) mentioned above and with rates measured in solution. This dissociation rate was essentially independent of the phosphorylation state of SMM. From calculations using our measured dissociation rates and Kd values, and estimates of SMM and MLCK concentrations in muscle, we predict that the dissociation of MLCK from phosphorylated SMM is rate-limiting and that the rate of the phosphorylation step is faster than this dissociation rate. Also, association with SMM (11-46 s⁻¹) would be much faster than with pSMM (SMM is 55-460 times greater. This would avoid sequestering MLCK to unproductive interactions with previously phosphorylated SMM, potentially leading to faster rates of phosphorylation in muscle.

  8. Characterizations of kinetic power and propulsion of the nematode Caenorhabditis elegans based on a micro-particle image velocimetry system.

    Science.gov (United States)

    Kuo, Wan-Jung; Sie, Yue-Syun; Chuang, Han-Sheng

    2014-03-01

    Quantifying the motility of micro-organisms is beneficial in understanding their biomechanical properties. This paper presents a simple image-based algorithm to derive the kinetic power and propulsive force of the nematode Caenorhabditis elegans. To avoid unnecessary disturbance, each worm was confined in an aqueous droplet of 0.5 μl. The droplet was sandwiched between two glass slides and sealed with mineral oil to prevent evaporation. For motion visualization, 3-μm fluorescent particles were dispersed in the droplet. Since the droplet formed an isolated environment, the fluid drag and energy loss due to wall frictions were associated with the worm's kinetic power and propulsion. A microparticle image velocimetry system was used to acquire consecutive particle images for fluid analysis. The short-time interval (Δt images enabled quasi real-time measurements. A numerical simulation of the flow in a straight channel showed that the relative error of this algorithm was significantly mitigated as the image was divided into small interrogation windows. The time-averaged power and propulsive force of a N2 adult worm over three swimming cycles were estimated to be 5.2 ± 3.1 pW and 1.0 ± 0.8 nN, respectively. In addition, a mutant, KG532 [kin-2(ce179) X], and a wild-type (N2) worm in a viscous medium were investigated. Both cases showed an increase in the kinetic power as compared with the N2 worm in the nematode growth medium due to the hyperactive nature of the kin-2 mutant and the high viscosity medium used. Overall, the technique deals with less sophisticated calculations and is automation possible.

  9. Hydrogen production by reforming of liquid hydrocarbons in a membrane reactor for portable power generation-Experimental studies

    Science.gov (United States)

    Damle, Ashok S.

    One of the most promising technologies for lightweight, compact, portable power generation is proton exchange membrane (PEM) fuel cells. PEM fuel cells, however, require a source of pure hydrogen. Steam reforming of hydrocarbons in an integrated membrane reactor has potential to provide pure hydrogen in a compact system. Continuous separation of product hydrogen from the reforming gas mixture is expected to increase the yield of hydrogen significantly as predicted by model simulations. In the laboratory-scale experimental studies reported here steam reforming of liquid hydrocarbon fuels, butane, methanol and Clearlite ® was conducted to produce pure hydrogen in a single step membrane reformer using commercially available Pd-Ag foil membranes and reforming/WGS catalysts. All of the experimental results demonstrated increase in hydrocarbon conversion due to hydrogen separation when compared with the hydrocarbon conversion without any hydrogen separation. Increase in hydrogen recovery was also shown to result in corresponding increase in hydrocarbon conversion in these studies demonstrating the basic concept. The experiments also provided insight into the effect of individual variables such as pressure, temperature, gas space velocity, and steam to carbon ratio. Steam reforming of butane was found to be limited by reaction kinetics for the experimental conditions used: catalysts used, average gas space velocity, and the reactor characteristics of surface area to volume ratio. Steam reforming of methanol in the presence of only WGS catalyst on the other hand indicated that the membrane reactor performance was limited by membrane permeation, especially at lower temperatures and lower feed pressures due to slower reconstitution of CO and H 2 into methane thus maintaining high hydrogen partial pressures in the reacting gas mixture. The limited amount of data collected with steam reforming of Clearlite ® indicated very good match between theoretical predictions and

  10. Aggregation Kinetics of Higher-Order Fullerene Clusters in Aquatic Systems.

    Science.gov (United States)

    Aich, Nirupam; Boateng, Linkel K; Sabaraya, Indu Venu; Das, Dipesh; Flora, Joseph R V; Saleh, Navid B

    2016-04-05

    The aggregation kinetics of nC60 and higher-order fullerene (HOF) clusters, i.e., nC70, nC76, and nC84, was systematically studied under a wide range of mono- (NaCl) and divalent (CaCl2) electrolytes and using time-resolved dynamic light scattering. Suwanee River Humic Acid (SRHA) was also used to determine the effect of natural macromolecules on nHOF aggregation. An increase in electrolyte concentration resulted in electrical double-layer compression of the negatively charged fullerene clusters, and the nC60s and nHOFs alike displayed classical Derjaguin-Landau-Verwey-Overbeek (DLVO) type interaction. The critical coagulation concentration (CCC) displayed a strong negative correlation with the carbon number in fullerenes and was estimated as 220, 150, 100, and 70 mM NaCl and 10, 12, 6, and 7.5 mM CaCl2 for nC60, nC70, nC76, and nC84, respectively. The aggregation mechanism (i.e., van der Waals interaction domination) was enumerated via molecular dynamics simulation and modified DLVO model. The presence of SRHA (2.5 mg TOC/L) profoundly influenced the aggregation behavior by stabilizing all fullerene clusters, even at a 100 mM NaCl concentration. The results from this study can be utilized to predict aggregation kinetics of nHOF clusters other than the ones studied here. The scaling factor for van der Waals interaction can also be used to model nHOF cluster interaction.

  11. Kinetic Behaviors of a Competitive Population and Fitness System in Exchange-Driven Growth

    Institute of Scientific and Technical Information of China (English)

    LU Ke; LIN Zhen-Quan; SUN Yun-Fei

    2008-01-01

    We proposed an aggregation model of two species aggregates of fitness and population to study the inter-action between the two species in their exchange-driven processes of the same species by introducing the monomer birth of fitness catalyzed by the population,where the fitness aggregates perform self-death process and the population aggre-gates perform self-birth process.The kinetic behaviors of the aggregate size distributions of the fitness and population were analyzed by the rate equation approach with their exchange rate kernel K1(k,j) = K1kj and K2(k,j) = K2kj,the fitness aggregate's self-death rate kernel J1(k) = J1k,population aggregate's self-birth rate kernel J2(k) = J2k and population-catalyzed fitness birth rate kernel I(k,j) = Ikjv.The kinetic behavior of the fitness was found depending crucially on the parameter v,which reflects the dependence of the population-catalyzed fitness birth rate on the size of the catalyst (population) aggregate.(I) In the v ≤0 case,the effect of catalyzed-birth of fitness is rather weak and the exchange-driven aggregation and self-death of the fitness dominate the process,and the fitness aggregate size distribution ak(t) does not have scale form.(ii) When v > 0,the effect of the population-catalyzed birth of fitness gets strong enough,and the catalyzed-birth and self-death of the fitness aggregates,together with the self-birth of the population aggregates dominate the evolution process of the fitness aggregates.The aggregate size distribution ak(t)approaches a generalized sealing form.

  12. EI of the Phosphotransferase System of Escherichia coli: Mathematical Modeling Approach to Analysis of Its Kinetic Properties

    Directory of Open Access Journals (Sweden)

    T. A. Karelina

    2011-01-01

    Full Text Available The mathematical model of the operation of the first enzyme of the Escherichia coli phosphotransferase system, EI, is proposed. Parameters of the kinetic model describing the operation of EI under different conditions are identified on the basis of a large amount of known experimental data. The verified model is employed to predict modes of operation of EI under both in vivo physiological conditions and in vitro nonphysiological conditions. The model predicts that under in vivo physiological conditions, the rate of phosphotransfer from EI to the second protein of the phosphotransferase system HPr by the dimer is much higher than by the monomer. A hypothesis is proposed on the basis of calculations that the transfer by a monomer plays a role in the regulation of chemotaxis. At submicromolar pyruvate concentration, the model predicts nonmonotonic dependence of the phosphotransfer rate on the substrate (PEP concentration.

  13. Mid-IR Absorption Cross-Section Measurements of Hydrocarbons

    KAUST Repository

    Alrefae, Majed Abdullah

    2013-05-01

    Laser diagnostics are fast-response, non-intrusive and species-specific tools perfectly applicable for studying combustion processes. Quantitative measurements of species concentration and temperature require spectroscopic data to be well-known at combustion-relevant conditions. Absorption cross-section is an important spectroscopic quantity and has direct relation to the species concentration. In this work, the absorption cross-sections of basic hydrocarbons are measured using Fourier Transform Infrared (FTIR) spectrometer, tunable Difference Frequency Generation laser and fixed wavelength helium-neon laser. The studied species are methane, methanol, acetylene, ethylene, ethane, ethanol, propylene, propane, 1-butene, n-butane, n-pentane, n-hexane, and n-heptane. The Fourier Transform Infrared (FTIR) spectrometer is used for the measurements of the absorption cross-sections and the integrated band intensities of the 13 hydrocarbons. The spectral region of the spectra is 2800 – 3400 cm-1 (2.9 – 3.6 μm) and the temperature range is 673 – 1100 K. These valuable data provide huge opportunities to select interference-free wavelengths for measuring time-histories of a specific species in a shock tube or other combustion systems. Such measurements can allow developing/improving chemical kinetics mechanisms by experimentally determining reaction rates. The Difference Frequency Generation (DFG) laser is a narrow line-width, tunable laser in the 3.35 – 3.53 μm wavelength region which contains strong absorption features for most hydrocarbons due to the fundamental C-H vibrating stretch. The absorption cross-sections of propylene are measured at seven different wavelengths using the DFG laser. The temperature range is 296 – 460 K which is reached using a Reflex Cell. The DFG laser is very attractive for kinetic studies in the shock tube because of its fast time response and the potential possibility of making species-specific measurements. The Fixed wavelength

  14. KINETIC UNDERSTANDING OF THE SYNGAS-TO-DME REACTION SYSTEM AND ITS IMPLICATIONS TO PROCESS AND ECONOMICS

    Energy Technology Data Exchange (ETDEWEB)

    Xiang-Dong Peng

    2002-12-01

    In a single-step synthesis gas-to-dimethyl ether process, synthesis gas (or syngas, a mixture of H{sub 2} and CO) is converted into dimethyl ether (DME) in a single reactor. The three reactions involved in this process, methanol synthesis, methanol dehydration and water gas shift, form an interesting reaction network. The interplay among these three reactions results in excellent syngas conversion or reactor productivity. A fundamental understanding of this interplay helps to explain many experimental and simulation observations, to identify optimal reaction conditions, and to provide guidelines for process development. The higher syngas conversion or reactor productivity in the syngas-to-DME reaction system, compared to that in the syngas-to-methanol reaction system, is referred to as chemical synergy. This synergy exhibits a strong dependence on the composition of the reactor feed. To demonstrate the extent of this dependence, simulations with adjusted activity for each reaction were performed to reveal the relative rate of each reaction. The results show that the water gas shift reaction is the most rapid, being practically controlled by the equilibrium. Both methanol synthesis and methanol dehydration reactions are kinetically controlled. The kinetics of the dehydration reactions is greater than that of the methanol synthesis reaction in the CO-rich regime. However, the rates of these two reactions come closer as the H{sub 2} concentration in the reactor feed increases. The role of the dehydration reaction is to remove the equilibrium barrier for the methanol synthesis reaction. The role of the water gas shift reaction is more complex; it helps the kinetics of methanol dehydration by keeping the water concentration low, which in turn enhances methanol synthesis. It also readjusts the H{sub 2}:CO ratio in the reactor as the reactions proceed. In the CO-rich regime, the water gas shift reaction supplements the limiting reactant, H{sub 2}, by reacting water with

  15. Hydrocarbon accumulation in network and its application in the continental rift basin

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The concept of hydrocarbon accumulation in network was presented on basis of the overall analysis of the formation and evolution characteristics of the continental faulted basin and of the systemic re-search on the major controlling factors on the hydrocarbon accumulation. The hydrocarbon accumu-lation in network can be defined as hydrocarbon accumulation in a three-dimensional network system which is constituted by the hydrocarbon migration passages under multiple dynamics,following the hydrocarbon generation from source rocks. The research shows that the hydrocarbon accumulation in network is composed of four elements,i.e.,hydrocarbon source (source rock kitchen),hydrocarbon accumulation terminal (trap),network pathway connecting source and terminal (transporting system),and network potential driving hydrocarbon migration in the network pathway (migration dynamics). Compared with other networks,hydrocarbon accumulation in network has three basic characteristics: the irreversible geological process of material and information flow in the network; the loss of material and information in the flow process in the network; the multiple dynamics in the flow process. Interac-tion of all the elements in the geological process can be called hydrocarbon accumulation in network. There are three basic models for hydrocarbon accumulation in network,that is,hydrocarbon accumu-lation in the network source area,hydrocarbon accumulation in the network pathway,and hydrocarbon accumulation in the network terminal. The key in the application of the hydrocarbon accumulation models in network in practice is to confirm the major accumulation stage and the function range of the four elements controlling the hydrocarbon firstly,to predict the profitable accumulation region by su-perposition of the favorable areas confirmed by four elements consequently,and to evaluate the oil-bearing property of the trap as well as confirm drilling targets. This paper takes the Dongying De-pression in the

  16. Occurrence of polycyclic aromatic hydrocarbons in surface sediments of a highly urbanized river system with special reference to energy consumption patterns

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Kai [State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640 (China); Graduate School of Chinese Academy of Sciences, Beijing 100049 (China); Wang Jizhong [CAS Key Laboratory of Crust-Mantle Materials and Environment, School of Earth and Space Science, University of Science and Technology of China, Hefei 230026 (China); Liang Bo [State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640 (China); Graduate School of Chinese Academy of Sciences, Beijing 100049 (China); Zeng, Eddy Y., E-mail: eddyzeng@gig.ac.cn [State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640 (China)

    2011-06-15

    Sediment samples collected from downstream of the Dongjiang River, a highly urbanized river network within the Pearl River Delta of South China, were analyzed for 28 polycyclic aromatic hydrocarbons (PAHs). Total concentrations of 28 PAHs, 16 priority PAHs designated by the United States Environmental Protection Agency (USEPA) and the seven carcinogenic PAHs classified by the USEPA ranged from 480 to 4600, 100 to 3400 and 10 to 1700 ng/g dry weight, respectively. Principal component analysis-based stepwise multivariate linear regression showed that sediment PAHs were predominantly derived from coal combustion, refined fossil fuel combustion and oil spills, accounting for 37%, 32% and 23%, respectively, of the total loading. The levels of sediment PAHs remained steady from 2002 to 2008, during which fossil fuel consumption had doubled, probably reflecting efforts to control PAH emissions from fossil fuel combustion. Finally, use of natural gas and liquefied petroleum gas in automobiles should be encouraged to improve environmental quality. - Highlights: > PAHs in sediment showed similar input sources as those in air particles. > Combustion of fossil fuel is the predominant source for sediment PAHs. > Local efforts to control PAHs emissions from fossil fuel combustion were effective. > Promotion of natural gas and liquefied petroleum gas can reduce emissions of PAHs. - Occurrence of PAHs in surface sediments from a highly urbanized river system is assessed in relation to energy consumption patterns.

  17. GIS (Geographic Information Systems) based calculation on hydrocarbon generated volume: Amazon Basin example; O uso de SIG no calculo de hidrocarbonetos gerados: exemplo da Bacia do Amazonas

    Energy Technology Data Exchange (ETDEWEB)

    Pedrinha, Saulo; Simoes, Leonardo; Goncalves, Felix T.T.; Carneiro, Jason T.G. [Petroleum Geoscience Technology Ltda. (PGT), Rio de Janeiro, RJ (Brazil)

    2008-07-01

    The calculation of the volume of hydrocarbons generated from a particular source rock a sedimentary basin provides numerical data that help to better describe the petroleum system, and evaluate its potential. Among the various methodologies developed for calculating the volume of oil there is a proposal by Schmoker (1994), which has the advantage to take into account the occurrence of the source rock area in the basin, and the spatial variations in the main geological parameters. Using the tools of a GIS, through the manipulation of georeferred maps, it is possible to calculate the volume of oil generated in a way that would be virtually impossible by using punctual data, only. Even the discretiation maps in minors areas allows, via attribute table in the GIS, the application of a Monte Carlo simulation, which allows to incorporate all the uncertainties related to the input data in the calculation, obtaining distributions of volumes associated with various parts of the final map being integrated throughout the basin. Isopac and maturation maps (Gonzaga et al., 2000), along with TOC data from Barreirinha formation, Amazon Basin, have been scanned and georeferred and, once in the GIS database, were treated in order to spatially distribute the geological properties of the source rock. Then, such maps were handled in accordance with Schmoker (1994) method, leading to a map of mass and distribution of oil generated in the basin at the regional scale. (author)

  18. Study of the aromatic hydrocarbons poisoning of platinum cathodes on proton exchange membrane fuel cell spatial performance using a segmented cell system

    Science.gov (United States)

    Reshetenko, Tatyana V.; St-Pierre, Jean

    2016-11-01

    Aromatic hydrocarbons are produced and used in many industrial processes, which makes them hazardous air pollutants. Currently, air is the most convenient oxidant for proton exchange membrane fuel cells (PEMFCs), and air quality is an important consideration because airborne contaminants can negatively affect fuel cell performance. The effects of exposing the cathode of PEMFCs to benzene and naphthalene were investigated using a segmented cell system. The introduction of 2 ppm C6H6 resulted in moderate performance loss of 40-45 mV at 0.2 A cm-2 and 100-110 mV at 1.0 A cm-2 due to benzene adsorption on Pt and its subsequent electrooxidation to CO2 under operating conditions and cell voltages of 0.5-0.8 V. In contrast, PEMFC poisoning by ∼2 ppm of naphthalene led to a decrease in cell performance from 0.66 to 0.13 V at 1.0 A cm-2, which was caused by the strong adsorption of C10H8 onto Pt at cell voltages of 0.2-1.0 V. Naphthalene desorption and hydrogenation only occurred at potentials below 0.2 V. The PEMFCs' performance loss due to each contaminant was recoverable, and the obtained results demonstrated that the fuel cells' exposure to benzene and naphthalene should be limited to concentrations less than 2 ppm.

  19. Simulation and modeling of the hydrocarbon generation-migration-mixing processes in Louisiana`s sedimentary basins

    Energy Technology Data Exchange (ETDEWEB)

    Zimmerman, R.K.; Shi, Ying [Louisiana State Univ., Baton Rouge, LA (United States)

    1996-09-01

    Mixed-age Mesozoic and Cenozoic hydrocarbons are present in many Louisiana oil and gas reservoirs. This phenomenon has added fuel to the controversy over whether the hydrocarbon source rocks underwent {open_quotes}shallow{close_quotes} or {open_quotes}deep{close_quotes} burial. Source rock generating capacities and timing of maturation, expulsion, and migration are important factors in providing a potential solution to the problem. The purpose of this paper is to reconstruct the dynamic processes of oil and gas generation-migration-mixing in Louisiana basins by using numerical simulation. Problem solution employed a finite difference model which simulates numerically five processes on 2D vertical grids: (1) reconstruction of geological evolution as a result of sedimentation, erosion, and compaction; (2) computation of paleotemperatures based on constant crustal heat flow; (3) computation of source rock maturity based on a first-order kinetic model; (4) computation of geopressure based upon the result of compaction disequilibrium; and (5) computation of hydrocarbon expulsion and migration rates based on calculated results of maturity and geopressure reconstruction. This simulation/model yields plausible results for estimating potential regional reservoir volumetric distributions. The integrated approach used in this study provides a means for analyzing the dynamic processes of oil and gas generation-migration-mixing in Louisiana`s hydrocarbon systems. It also provides a basis for designing objective oil and gas trend analysis.

  20. Degradation kinetics and mechanism of trace nitrobenzene by granular activated carbon enhanced microwave/hydrogen peroxide system.

    Science.gov (United States)

    Tan, Dina; Zeng, Honghu; Liu, Jie; Yu, Xiaozhang; Liang, Yanpeng; Lu, Lanjing

    2013-07-01

    The kinetics of the degradation of trace nitrobenzene (NB) by a granular activated carbon (GAC) enhanced microwave (MW)/hydrogen peroxide (H202) system was studied. Effects of pH, NB initial concentration and tert-butyl alcohol on the removal efficiency were examined. It was found that the reaction rate fits well to first-order reaction kinetics in the MW/GAC/H202 process. Moreover, GAC greatly enhanced the degradation rate of NB in water. Under a given condition (MW power 300 W, H202 dosage 10 mg/L, pH 6.85 and temperature (60 +/- 5)degrees C), the degradation rate of NB was 0.05214 min-1when 4 g/L GAC was added. In general, alkaline pH was better for NB degradation; however, the optimum pH was 8.0 in the tested pH value range of 4.0-12.0. At H202 dosage of 10 mg/L and GAC dosage of 4 g/L, the removal of NB was decreased with increasing initial concentrations of NB, indicating that a low initial concentration was beneficial for the degradation of NB. These results indicated that the MW/GAC/H202 process was effective for trace NB degradation in water. Gas chromatography-mass spectrometry analysis indicated that a hydroxyl radical addition reaction and dehydrogenation reaction enhanced NB degradation.